 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.28  20:24:21
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.556-  17 1.09  28 1.16
   2  0.167  0.500  0.530-  15 1.09  35 1.16
   3  0.000  0.000  0.477-  16 1.09  34 1.16
   4  0.833  0.500  0.503-  19 1.09  27 1.16
   5  0.333  0.000  0.503-  13 1.09  32 1.16
   6  0.667  0.000  0.530-  23 1.09  30 1.16
   7  0.833  0.500  0.583-  22 1.09  36 1.16
   8  0.667  0.000  0.609-  20 1.09  29 1.16
   9  0.500  0.500  0.556-  14 1.09  26 1.16
  10  0.333  0.000  0.583-  18 1.09  25 1.16
  11  0.167  0.500  0.450-  21 1.09  33 1.16
  12  0.500  0.500  0.477-  24 1.09  31 1.16
  13  0.333  0.000  0.523-   5 1.09
  14  0.500  0.500  0.576-   9 1.09
  15  0.167  0.500  0.550-   2 1.09
  16  0.000  0.000  0.497-   3 1.09
  17  0.000  0.000  0.576-   1 1.09
  18  0.333  0.000  0.603-  10 1.09
  19  0.833  0.500  0.523-   4 1.09
  20  0.667  0.000  0.629-   8 1.09
  21  0.167  0.500  0.470-  11 1.09
  22  0.833  0.500  0.603-   7 1.09
  23  0.667  0.000  0.550-   6 1.09
  24  0.500  0.500  0.497-  12 1.09
  25  0.333  0.000  0.561-  10 1.16
  26  0.500  0.500  0.534-   9 1.16
  27  0.833  0.500  0.481-   4 1.16
  28  0.000  0.000  0.534-   1 1.16
  29  0.667  0.000  0.587-   8 1.16
  30  0.667  0.000  0.508-   6 1.16
  31  0.500  0.500  0.455-  12 1.16
  32  0.333  0.000  0.481-   5 1.16
  33  0.167  0.500  0.428-  11 1.16
  34  0.000  0.000  0.455-   3 1.16
  35  0.167  0.500  0.508-   2 1.16
  36  0.833  0.500  0.561-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     3.9602516233
 COS(beta)  =    -0.0980066503
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -4.9610201558,   0.0000000000,  50.3755265564)


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 :    3062.7342

  direct lattice vectors                    reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  length of vectors
    12.781819049  4.756604528 53.408819673     0.082947006  0.210234001  0.019850909

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.556026491
     0.166666667  0.500000000  0.529525106
     1.000000000  0.000000000  0.476522337
     0.833333333  0.500000000  0.503023721
     0.333333333  0.000000000  0.503023721
     0.666666667  0.000000000  0.529525106
     0.833333333  0.500000000  0.582527876
     0.666666667  0.000000000  0.609029260
     0.500000000  0.500000000  0.556026491
     0.333333333  0.000000000  0.582527876
     0.166666667  0.500000000  0.450020952
     0.500000000  0.500000000  0.476522337
     0.333333333  0.000000000  0.523477663
     0.500000000  0.500000000  0.576480433
     0.166666667  0.500000000  0.549979048
     1.000000000  0.000000000  0.496976279
     1.000000000  0.000000000  0.576480433
     0.333333333  0.000000000  0.602981817
     0.833333333  0.500000000  0.523477663
     0.666666667  0.000000000  0.629483202
     0.166666667  0.500000000  0.470474894
     0.833333333  0.500000000  0.602981817
     0.666666667  0.000000000  0.549979048
     0.500000000  0.500000000  0.496976279
     0.333333333  0.000000000  0.560810063
     0.500000000  0.500000000  0.534308678
     0.833333333  0.500000000  0.481305909
     1.000000000  0.000000000  0.534308678
     0.666666667  0.000000000  0.587311448
     0.666666667  0.000000000  0.507807293
     0.500000000  0.500000000  0.454804524
     0.333333333  0.000000000  0.481305909
     0.166666667  0.500000000  0.428303139
     1.000000000  0.000000000  0.454804524
     0.166666667  0.500000000  0.507807293
     0.833333333  0.500000000  0.560810063

  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)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019850909     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.019850909

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.015647  0.000000  0.005511      2.000000
  0.031294  0.000000  0.011022      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.015647  0.042047  0.005511      4.000000
  0.031294  0.042047  0.011022      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.015647  0.084094  0.005511      4.000000
  0.031294  0.084094  0.011022      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=  13320
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  540
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1080
   support grid    NGXF=   252 NGYF=   96 NGZF= 1080
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.81 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  31.27 11.64130.64*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.373E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      85.08       574.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.556031  1.050746  4.206516  0.309170
  Thomas-Fermi vector in A             =   1.590023
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     3062.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  length of vectors
    12.781819049  4.756604528 53.408819673     0.082947006  0.210234001  0.019850909


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3062.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       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  0.55602649
   0.16666667  0.50000000  0.52952511
   0.00000000  0.00000000  0.47652234
   0.83333333  0.50000000  0.50302372
   0.33333333  0.00000000  0.50302372
   0.66666667  0.00000000  0.52952511
   0.83333333  0.50000000  0.58252788
   0.66666667  0.00000000  0.60902926
   0.50000000  0.50000000  0.55602649
   0.33333333  0.00000000  0.58252788
   0.16666667  0.50000000  0.45002095
   0.50000000  0.50000000  0.47652234
   0.33333333  0.00000000  0.52347766
   0.50000000  0.50000000  0.57648043
   0.16666667  0.50000000  0.54997905
   0.00000000  0.00000000  0.49697628
   0.00000000  0.00000000  0.57648043
   0.33333333  0.00000000  0.60298182
   0.83333333  0.50000000  0.52347766
   0.66666667  0.00000000  0.62948320
   0.16666667  0.50000000  0.47047489
   0.83333333  0.50000000  0.60298182
   0.66666667  0.00000000  0.54997905
   0.50000000  0.50000000  0.49697628
   0.33333333  0.00000000  0.56081006
   0.50000000  0.50000000  0.53430868
   0.83333333  0.50000000  0.48130591
   0.00000000  0.00000000  0.53430868
   0.66666667  0.00000000  0.58731145
   0.66666667  0.00000000  0.50780729
   0.50000000  0.50000000  0.45480452
   0.33333333  0.00000000  0.48130591
   0.16666667  0.50000000  0.42830314
   0.00000000  0.00000000  0.45480452
   0.16666667  0.50000000  0.50780729
   0.83333333  0.50000000  0.56081006
 
 position of ions in cartesian coordinates  (Angst):
  -9.86548862  0.00000000 28.01012725
  -7.26497564  2.37830226 26.67510605
  -8.45485920  0.00000000 24.00506363
   1.72644687  2.37830226 25.34008484
  -4.66446266  0.00000000 25.34008484
  -0.87406611  0.00000000 26.67510605
   0.31581745  2.37830226 29.34514846
  -2.28469554  0.00000000 30.68016967
  -3.47457910  2.37830226 28.01012725
  -6.07509208  0.00000000 29.34514846
  -5.85434622  2.37830226 22.67004242
  -2.06394967  2.37830226 24.00506363
  -5.02737366  0.00000000 26.37046293
  -3.83749010  2.37830226 29.04050535
  -7.62788664  2.37830226 27.70548414
  -8.81777020  0.00000000 25.03544172
 -10.22839962  0.00000000 29.04050535
  -6.43800308  0.00000000 30.37552656
   1.36353587  2.37830226 26.37046293
  -2.64760654  0.00000000 31.71054777
  -6.21725722  2.37830226 23.70042051
  -0.04709356  2.37830226 30.37552656
  -1.23697712  0.00000000 27.70548414
  -2.42686068  2.37830226 25.03544172
  -5.68975642  0.00000000 28.25110222
  -3.08924344  2.37830226 26.91608101
   2.11178253  2.37830226 24.24603859
  -9.48015296  0.00000000 26.91608101
  -1.89935988  0.00000000 29.58612342
  -0.48873046  0.00000000 25.58105980
  -1.67861402  2.37830226 22.91101738
  -4.27912700  0.00000000 24.24603859
  -5.46901056  2.37830226 21.57599617
  -8.06952354  0.00000000 22.91101738
  -6.87963998  2.37830226 25.58105980
   0.70115310  2.37830226 28.25110222
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  187841
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  187845
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  187952
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  187881
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  187794
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  187819
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  187616
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  187596
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  187677

 maximum and minimum number of plane-waves per node :     23567    23414

 maximum number of plane-waves:    187952
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   11   IZMAX=  130
   IXMIN=  -31   IYMIN=  -12   IZMIN= -130


 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   261702. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54217. kBytes
   fftplans  :      39825. kBytes
   grid      :      69758. kBytes
   one-center:         15. kBytes
   wavefun   :      67887. kBytes
 
     INWAV:  cpu time      8.7501: real time      8.8245
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =261
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 378189 points

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


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


 Maximum index for augmentation-charges           649 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 7x 1
 Maximum number of reciprocal cells 2x 1x 9

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      0.2651: real time      0.2670
    SETDIJ:  cpu time      0.0031: real time      0.0037
     EDDAV:  cpu time      6.2758: real time      6.3702
 BZINTS: Fermi energy:   -5.583145;  120.000000 electrons
         Band energy:-0.156454E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0066
    CHARGE:  cpu time      0.4254: real time      0.4290
    MIXING:  cpu time      0.0147: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time      6.9907: real time      7.0921

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2328978E+03  (-0.7270444E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4451045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037578      0.000000     -2.945895 electrons x Angstroem
 Tr[quadrupol]     -2052.285272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319979 eV
 added-field ion interaction         24.495047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92343E-01    rms(broyden)= 0.92343E-01
  rms(prec ) = 0.11170E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10791327
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.63534040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86706122
  PAW double counting   =     10750.01967195   -10774.63523931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.54262589
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.89777995 eV

  energy without entropy =     -232.89777995  energy(sigma->0) =     -232.89777995


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




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


    POTLOK:  cpu time      0.2561: real time      0.2581
    SETDIJ:  cpu time      0.0018: real time      0.0019
     EDDAV:  cpu time      6.3730: real time      6.4301
 BZINTS: Fermi energy:   -5.208447;  120.000000 electrons
         Band energy:-0.155981E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.4310: real time      0.4349
    MIXING:  cpu time      0.0167: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time      7.0829: real time      7.1461

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8068423E+00  (-0.8690095E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.2806136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.044996      0.000000     -2.966957 electrons x Angstroem
 Tr[quadrupol]     -2052.386164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.324571 eV
 added-field ion interaction         24.670173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11565E+01    rms(broyden)= 0.11565E+01
  rms(prec ) = 0.13156E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0672
  0.0672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.27844802
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64052.58176327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.12525433
  PAW double counting   =     10764.99601513   -10789.63303843
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1559.81031720
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.70462220 eV

  energy without entropy =     -233.70462220  energy(sigma->0) =     -233.70462220


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




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


    POTLOK:  cpu time      0.2600: real time      0.2617
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      6.2882: real time      6.3482
 BZINTS: Fermi energy:   -5.514186;  120.000000 electrons
         Band energy:-0.156180E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.4403: real time      0.4441
    MIXING:  cpu time      0.0146: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time      7.0075: real time      7.0734

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.8144573E+00  (-0.7326423E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4105208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040145      0.000000     -2.953182 electrons x Angstroem
 Tr[quadrupol]     -2052.335230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321564 eV
 added-field ion interaction         24.555642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15648E+00    rms(broyden)= 0.15645E+00
  rms(prec ) = 0.16281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1170
  0.1607  0.0734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16692335
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.53028432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97939223
  PAW double counting   =     10756.40242117   -10781.02788938
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1561.80150722
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.89016494 eV

  energy without entropy =     -232.89016494  energy(sigma->0) =     -232.89016494


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




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


    POTLOK:  cpu time      0.2619: real time      0.2637
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.3150: real time      6.3740
 BZINTS: Fermi energy:   -5.560847;  120.000000 electrons
         Band energy:-0.156269E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.4413: real time      0.4461
    MIXING:  cpu time      0.0150: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time      7.0380: real time      7.1039

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1030079E-01  (-0.2655237E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4427874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039452      0.000000     -2.951215 electrons x Angstroem
 Tr[quadrupol]     -2052.322176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321136 eV
 added-field ion interaction         24.539286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89066E-01    rms(broyden)= 0.89063E-01
  rms(prec ) = 0.10806E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4968
  1.2671  0.0745  0.1487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15099550
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.57380916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.93095396
  PAW double counting   =     10754.38415355   -10779.00498606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.68795116
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87986415 eV

  energy without entropy =     -232.87986415  energy(sigma->0) =     -232.87986415


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




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


    POTLOK:  cpu time      0.2550: real time      0.2643
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      6.2965: real time      6.3957
 BZINTS: Fermi energy:   -5.534785;  120.000000 electrons
         Band energy:-0.156151E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      0.4363: real time      0.4398
    MIXING:  cpu time      0.0157: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time      7.0086: real time      7.1208

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1885526E-02  (-0.1134202E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4117274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041137      0.000000     -2.955999 electrons x Angstroem
 Tr[quadrupol]     -2052.356128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322178 eV
 added-field ion interaction         24.579062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82257E-01    rms(broyden)= 0.82256E-01
  rms(prec ) = 0.85629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3101
  0.8845  0.1758  0.0756  0.1045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18972926
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.82093736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.95966814
  PAW double counting   =     10757.22056963   -10781.84221469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1561.50557283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87797863 eV

  energy without entropy =     -232.87797863  energy(sigma->0) =     -232.87797863


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




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


    POTLOK:  cpu time      0.2594: real time      0.2612
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.1999: real time      6.2928
 BZINTS: Fermi energy:   -5.544998;  120.000000 electrons
         Band energy:-0.156188E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.4352: real time      0.4388
    MIXING:  cpu time      0.0155: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time      6.9164: real time      7.0148

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2574765E-02  (-0.6999268E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4120976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040847      0.000000     -2.955175 electrons x Angstroem
 Tr[quadrupol]     -2052.349041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321998 eV
 added-field ion interaction         24.572209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77810E-01    rms(broyden)= 0.77810E-01
  rms(prec ) = 0.81204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4653
  1.1989  0.0749  0.1422  0.4553  0.4553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18305632
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.42255999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.94729026
  PAW double counting   =     10756.27457628   -10780.89473645
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1561.88380951
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87540386 eV

  energy without entropy =     -232.87540386  energy(sigma->0) =     -232.87540386


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




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


    POTLOK:  cpu time      0.2571: real time      0.2587
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.2140: real time      6.2729
 BZINTS: Fermi energy:   -5.563566;  120.000000 electrons
         Band energy:-0.156251E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      0.4350: real time      0.4387
    MIXING:  cpu time      0.0173: real time      0.0175
    --------------------------------------------
      LOOP:  cpu time      6.9300: real time      6.9946

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1350595E-02  (-0.3590788E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4356289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040402      0.000000     -2.953913 electrons x Angstroem
 Tr[quadrupol]     -2052.336875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321723 eV
 added-field ion interaction         24.561717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65947E-01    rms(broyden)= 0.65946E-01
  rms(prec ) = 0.79571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  1.8693  0.5660  0.5660  0.5813  0.0749  0.1421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17283960
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.76973522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92987726
  PAW double counting   =     10754.76145650   -10779.37876040
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.51051022
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87405327 eV

  energy without entropy =     -232.87405327  energy(sigma->0) =     -232.87405327


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




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


    POTLOK:  cpu time      0.2570: real time      0.2587
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.7032: real time      6.7631
 BZINTS: Fermi energy:   -5.559672;  120.000000 electrons
         Band energy:-0.156256E+04;  BLOECHL correction:   -0.003447
       DOS:  cpu time      0.0122: real time      0.0123
    CHARGE:  cpu time      0.4421: real time      0.4459
    MIXING:  cpu time      0.0176: real time      0.0178
    --------------------------------------------
      LOOP:  cpu time      7.4339: real time      7.4996

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2073861E-03  (-0.1585704E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4252037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041224      0.000000     -2.956246 electrons x Angstroem
 Tr[quadrupol]     -2052.346414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322231 eV
 added-field ion interaction         24.581119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40233E-01    rms(broyden)= 0.40233E-01
  rms(prec ) = 0.45022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  2.0009  0.6581  0.6581  0.0749  0.1421  0.5233  0.5233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19173287
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.72995666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92091145
  PAW double counting   =     10754.10145015   -10778.71462213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.56455556
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87426065 eV

  energy without entropy =     -232.87426065  energy(sigma->0) =     -232.87426065


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




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


    POTLOK:  cpu time      0.2560: real time      0.2579
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.8737: real time      6.9382
 BZINTS: Fermi energy:   -5.561564;  120.000000 electrons
         Band energy:-0.156322E+04;  BLOECHL correction:   -0.006643
       DOS:  cpu time      0.0126: real time      0.0127
    CHARGE:  cpu time      0.4366: real time      0.4404
    MIXING:  cpu time      0.0179: real time      0.0181
    --------------------------------------------
      LOOP:  cpu time      7.5990: real time      7.6696

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1808050E-02  (-0.1113281E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4264734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041182      0.000000     -2.956127 electrons x Angstroem
 Tr[quadrupol]     -2052.337822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322206 eV
 added-field ion interaction         24.580128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35476E-01    rms(broyden)= 0.35476E-01
  rms(prec ) = 0.40837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5761
  2.0112  0.6617  0.6617  0.5232  0.5232  0.1421  0.0749  0.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19076757
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.05167112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89746473
  PAW double counting   =     10752.18624141   -10776.79613972
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.22351080
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87606870 eV

  energy without entropy =     -232.87606870  energy(sigma->0) =     -232.87606870


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




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


    POTLOK:  cpu time      0.2546: real time      0.2567
    SETDIJ:  cpu time      0.0015: real time      0.0016
     EDDAV:  cpu time      6.1612: real time      6.2419
 BZINTS: Fermi energy:   -5.562245;  120.000000 electrons
         Band energy:-0.156323E+04;  BLOECHL correction:   -0.006589
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      0.4348: real time      0.4383
    MIXING:  cpu time      0.0180: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time      6.8831: real time      6.9696

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2589310E-04  (-0.1105376E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4267822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041147      0.000000     -2.956029 electrons x Angstroem
 Tr[quadrupol]     -2052.337265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322184 eV
 added-field ion interaction         24.579311 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35668E-01    rms(broyden)= 0.35668E-01
  rms(prec ) = 0.41346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5793
  2.0599  0.6372  0.6372  0.5177  0.5177  0.0749  0.1421  0.3136  0.3136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18997235
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.04324818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89749444
  PAW double counting   =     10752.22192425   -10776.83199872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.23096616
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87604281 eV

  energy without entropy =     -232.87604281  energy(sigma->0) =     -232.87604281


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




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


    POTLOK:  cpu time      0.2561: real time      0.2581
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.3659: real time      6.4330
 BZINTS: Fermi energy:   -5.562471;  120.000000 electrons
         Band energy:-0.156321E+04;  BLOECHL correction:   -0.005177
       DOS:  cpu time      0.0124: real time      0.0125
    CHARGE:  cpu time      0.4375: real time      0.4425
    MIXING:  cpu time      0.0180: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time      7.0925: real time      7.1669

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1337572E-02  (-0.1611599E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4271348 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041148      0.000000     -2.956029 electrons x Angstroem
 Tr[quadrupol]     -2052.337650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322184 eV
 added-field ion interaction         24.579315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36554E-01    rms(broyden)= 0.36554E-01
  rms(prec ) = 0.42408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  1.6362  0.6888  0.8904  0.8904  0.4834  0.4834  0.0749  0.1421  0.3890  0.3890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18997563
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.05985407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89782736
  PAW double counting   =     10752.22564471   -10776.83564664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.21343146
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87470524 eV

  energy without entropy =     -232.87470524  energy(sigma->0) =     -232.87470524


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




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


    POTLOK:  cpu time      0.2547: real time      0.2568
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      6.7029: real time      6.7620
 BZINTS: Fermi energy:   -5.563402;  120.000000 electrons
         Band energy:-0.156312E+04;  BLOECHL correction:   -0.004488
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4416: real time      0.4456
    MIXING:  cpu time      0.0181: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time      7.4331: real time      7.4986

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2362005E-03  (-0.7436271E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4323194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041068      0.000000     -2.955802 electrons x Angstroem
 Tr[quadrupol]     -2052.338627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322135 eV
 added-field ion interaction         24.577427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53638E-01    rms(broyden)= 0.53638E-01
  rms(prec ) = 0.63685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  1.8821  1.6679  1.0883  1.0883  0.5109  0.5109  0.6077  0.6077  0.0749  0.1421
  0.2977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18813778
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.15471530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89978196
  PAW double counting   =     10752.24574411   -10776.85646847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.11772834
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87446904 eV

  energy without entropy =     -232.87446904  energy(sigma->0) =     -232.87446904


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




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


    POTLOK:  cpu time      0.2535: real time      0.2551
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      6.5101: real time      6.5759
 BZINTS: Fermi energy:   -5.553312;  120.000000 electrons
         Band energy:-0.156249E+04;  BLOECHL correction:   -0.006861
       DOS:  cpu time      0.0131: real time      0.0132
    CHARGE:  cpu time      0.4360: real time      0.4394
    MIXING:  cpu time      0.0182: real time      0.0183
    --------------------------------------------
      LOOP:  cpu time      7.2341: real time      7.3052

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2417600E-02  (-0.4197829E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4248389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041747      0.000000     -2.957733 electrons x Angstroem
 Tr[quadrupol]     -2052.357993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322556 eV
 added-field ion interaction         24.593478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33602E-01    rms(broyden)= 0.33602E-01
  rms(prec ) = 0.37485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  1.7047  1.0475  1.0664  1.0664  0.5087  0.5087  0.5790  0.5790  0.0749  0.1421
  0.4736  0.3093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.20376728
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.80969463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.90838142
  PAW double counting   =     10752.30848494   -10776.91884437
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.48976050
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87688664 eV

  energy without entropy =     -232.87688664  energy(sigma->0) =     -232.87688664


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




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


    POTLOK:  cpu time      0.2528: real time      0.2548
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      6.4414: real time      6.4990
 BZINTS: Fermi energy:   -5.557782;  120.000000 electrons
         Band energy:-0.156321E+04;  BLOECHL correction:   -0.006718
       DOS:  cpu time      0.0119: real time      0.0119
    CHARGE:  cpu time      0.4372: real time      0.4408
    MIXING:  cpu time      0.0182: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time      7.1642: real time      7.2279

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1039369E-02  (-0.4124608E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041316      0.000000     -2.956508 electrons x Angstroem
 Tr[quadrupol]     -2052.339144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322289 eV
 added-field ion interaction         24.583293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31513E-01    rms(broyden)= 0.31513E-01
  rms(prec ) = 0.35331E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8347
  1.8764  1.8764  1.3610  1.0109  1.0109  0.8941  0.8941  0.5091  0.5091  0.0749
  0.1421  0.3461  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19385003
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.06753828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89662186
  PAW double counting   =     10751.85653955   -10776.46649453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.20960512
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87584727 eV

  energy without entropy =     -232.87584727  energy(sigma->0) =     -232.87584727


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




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


    POTLOK:  cpu time      0.2545: real time      0.2562
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      6.7019: real time      6.7628
 BZINTS: Fermi energy:   -5.559596;  120.000000 electrons
         Band energy:-0.156448E+04;  BLOECHL correction:   -0.006148
       DOS:  cpu time      0.0131: real time      0.0134
    CHARGE:  cpu time      0.4326: real time      0.4361
    MIXING:  cpu time      0.0189: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time      7.4238: real time      7.4903

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1804627E-02  (-0.5362045E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4178945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040782      0.000000     -2.954993 electrons x Angstroem
 Tr[quadrupol]     -2052.306437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321958 eV
 added-field ion interaction         24.570695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19119E-01    rms(broyden)= 0.19119E-01
  rms(prec ) = 0.21660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  1.9217  1.9217  1.4293  1.0009  1.0009  0.8981  0.8981  0.5091  0.5091  0.0749
  0.1421  0.3393  0.3393  0.1240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18158228
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.76936204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87805364
  PAW double counting   =     10751.28943824   -10775.89882944
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.47570453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87404264 eV

  energy without entropy =     -232.87404264  energy(sigma->0) =     -232.87404264


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




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


    POTLOK:  cpu time      0.2512: real time      0.2530
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      6.3693: real time      6.4264
 BZINTS: Fermi energy:   -5.558719;  120.000000 electrons
         Band energy:-0.156450E+04;  BLOECHL correction:   -0.006064
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      0.4423: real time      0.4460
    MIXING:  cpu time      0.0191: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time      7.0963: real time      7.1590

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2724013E-04  (-0.1539356E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4177416 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040808      0.000000     -2.955065 electrons x Angstroem
 Tr[quadrupol]     -2052.305750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321974 eV
 added-field ion interaction         24.571298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19396E-01    rms(broyden)= 0.19396E-01
  rms(prec ) = 0.22115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.0435  2.0435  1.4065  0.9526  0.9526  0.9399  0.9399  0.5087  0.5087  0.0749
  0.1421  0.3475  0.3475  0.3583  0.3583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18216942
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.74601644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87841850
  PAW double counting   =     10751.32075105   -10775.93021191
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.49995973
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87406988 eV

  energy without entropy =     -232.87406988  energy(sigma->0) =     -232.87406988


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




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


    POTLOK:  cpu time      0.2526: real time      0.2544
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      6.4512: real time      6.5095
 BZINTS: Fermi energy:   -5.558378;  120.000000 electrons
         Band energy:-0.156453E+04;  BLOECHL correction:   -0.006021
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4356: real time      0.4393
    MIXING:  cpu time      0.0192: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time      7.1738: real time      7.2377

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9825984E-05  (-0.9800275E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4176761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040816      0.000000     -2.955087 electrons x Angstroem
 Tr[quadrupol]     -2052.304739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321979 eV
 added-field ion interaction         24.571477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19284E-01    rms(broyden)= 0.19284E-01
  rms(prec ) = 0.22054E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9360
  2.6807  2.6807  1.5599  1.1639  1.1639  0.9687  0.9687  0.5094  0.5094  0.6939
  0.6939  0.0749  0.1421  0.3986  0.3986  0.3693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18234349
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.71503326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87891752
  PAW double counting   =     10751.34906229   -10775.95854397
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.53158534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87406006 eV

  energy without entropy =     -232.87406006  energy(sigma->0) =     -232.87406006


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




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


    POTLOK:  cpu time      0.2517: real time      0.2540
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time      6.2035: real time      6.2594
 BZINTS: Fermi energy:   -5.559915;  120.000000 electrons
         Band energy:-0.156512E+04;  BLOECHL correction:   -0.005888
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      0.4388: real time      0.4423
    MIXING:  cpu time      0.0198: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time      6.9357: real time      6.9978

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.4678974E-03  (-0.5470994E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4178901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040685      0.000000     -2.954716 electrons x Angstroem
 Tr[quadrupol]     -2052.289266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321898 eV
 added-field ion interaction         24.568394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17361E-01    rms(broyden)= 0.17361E-01
  rms(prec ) = 0.20282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0213
  3.0676  3.0676  1.9229  1.3499  1.3499  1.0792  1.0792  0.5094  0.5094  0.0749
  0.1421  0.6141  0.6141  0.6161  0.6161  0.3750  0.3750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17934110
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.11597150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87423809
  PAW double counting   =     10751.03453353   -10775.64386352
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1565.12264909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87359216 eV

  energy without entropy =     -232.87359216  energy(sigma->0) =     -232.87359216


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




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


    POTLOK:  cpu time      0.2497: real time      0.2522
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      6.7196: real time      6.7788
 BZINTS: Fermi energy:   -5.564813;  120.000000 electrons
         Band energy:-0.156546E+04;  BLOECHL correction:   -0.006238
       DOS:  cpu time      0.0124: real time      0.0125
    CHARGE:  cpu time      0.4376: real time      0.4416
    MIXING:  cpu time      0.0202: real time      0.0204
    --------------------------------------------
      LOOP:  cpu time      7.4430: real time      7.5089

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3928578E-03  (-0.1565758E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4242131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040600      0.000000     -2.954476 electrons x Angstroem
 Tr[quadrupol]     -2052.280916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321846 eV
 added-field ion interaction         24.566394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18198E-01    rms(broyden)= 0.18198E-01
  rms(prec ) = 0.20368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0176
  3.1203  3.1203  1.9991  1.5378  1.5378  1.0361  1.0361  0.5094  0.5094  0.6789
  0.6789  0.0749  0.1421  0.5621  0.5621  0.4431  0.3842  0.3842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17739364
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64045.77254371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87045229
  PAW double counting   =     10750.66290259   -10775.27221301
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1565.45997031
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87319930 eV

  energy without entropy =     -232.87319930  energy(sigma->0) =     -232.87319930


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




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


    POTLOK:  cpu time      0.2505: real time      0.2523
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      6.6587: real time      6.7262
 BZINTS: Fermi energy:   -5.566554;  120.000000 electrons
         Band energy:-0.156580E+04;  BLOECHL correction:   -0.006034
       DOS:  cpu time      0.0129: real time      0.0130
    CHARGE:  cpu time      0.4372: real time      0.4410
    MIXING:  cpu time      0.0198: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time      7.3816: real time      7.4551

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2593726E-03  (-0.8863797E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4194418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040468      0.000000     -2.954101 electrons x Angstroem
 Tr[quadrupol]     -2052.271606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321764 eV
 added-field ion interaction         24.563276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14053E-01    rms(broyden)= 0.14053E-01
  rms(prec ) = 0.15593E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0271
  3.2539  3.2539  2.1283  1.6744  1.6744  1.0576  1.0576  0.5094  0.5094  0.6948
  0.6948  0.0749  0.1421  0.5987  0.5987  0.3759  0.3759  0.4199  0.4199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17435782
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64045.42828711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86630624
  PAW double counting   =     10750.61013435   -10775.21969612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1565.79653433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87293993 eV

  energy without entropy =     -232.87293993  energy(sigma->0) =     -232.87293993


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




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


    POTLOK:  cpu time      0.2497: real time      0.2518
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      6.3311: real time      6.3877
 BZINTS: Fermi energy:   -5.569614;  120.000000 electrons
         Band energy:-0.156582E+04;  BLOECHL correction:   -0.006311
       DOS:  cpu time      0.0131: real time      0.0131
    CHARGE:  cpu time      0.4366: real time      0.4404
    MIXING:  cpu time      0.0204: real time      0.0205
    --------------------------------------------
      LOOP:  cpu time      7.0536: real time      7.1164

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4187024E-03  (-0.6087390E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4276255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040470      0.000000     -2.954106 electrons x Angstroem
 Tr[quadrupol]     -2052.271510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321765 eV
 added-field ion interaction         24.563322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29627E-01    rms(broyden)= 0.29627E-01
  rms(prec ) = 0.34830E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0357
  3.2141  3.2141  1.9397  1.9397  1.9424  1.0921  1.0921  0.7964  0.7964  0.5094
  0.5094  0.0749  0.1421  0.6651  0.5978  0.5978  0.3814  0.3814  0.4138  0.4138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17440251
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64045.40810924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86434426
  PAW double counting   =     10750.30063180   -10774.91011607
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1565.81529111
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87335863 eV

  energy without entropy =     -232.87335863  energy(sigma->0) =     -232.87335863


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




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


    POTLOK:  cpu time      0.2508: real time      0.2528
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      6.2320: real time      6.2910
 BZINTS: Fermi energy:   -5.569817;  120.000000 electrons
         Band energy:-0.156610E+04;  BLOECHL correction:   -0.006271
       DOS:  cpu time      0.0133: real time      0.0133
    CHARGE:  cpu time      0.4393: real time      0.4431
    MIXING:  cpu time      0.0207: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time      6.9587: real time      7.0240

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1660977E-03  (-0.1323544E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4268483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040443      0.000000     -2.954028 electrons x Angstroem
 Tr[quadrupol]     -2052.263697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321748 eV
 added-field ion interaction         24.562672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25034E-01    rms(broyden)= 0.25034E-01
  rms(prec ) = 0.29362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0944
  2.9009  2.9009  2.6864  2.6864  1.9532  1.1086  1.1086  1.0411  1.0411  0.5094
  0.5094  0.7109  0.7109  0.6515  0.6515  0.0749  0.1421  0.4204  0.4204  0.3773
  0.3773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17376915
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64045.11476586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86054984
  PAW double counting   =     10750.10682878   -10774.71618780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1566.10416586
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87319253 eV

  energy without entropy =     -232.87319253  energy(sigma->0) =     -232.87319253


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




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


    POTLOK:  cpu time      0.2504: real time      0.2526
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      6.4280: real time      6.4878
 BZINTS: Fermi energy:   -5.570821;  120.000000 electrons
         Band energy:-0.156657E+04;  BLOECHL correction:   -0.006167
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      0.4452: real time      0.4492
    MIXING:  cpu time      0.0210: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time      7.1598: real time      7.2260

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2063494E-03  (-0.3110132E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4262395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040364      0.000000     -2.953805 electrons x Angstroem
 Tr[quadrupol]     -2052.250117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321699 eV
 added-field ion interaction         24.560818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20292E-01    rms(broyden)= 0.20292E-01
  rms(prec ) = 0.23806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1058
  2.7827  2.7827  2.9474  2.9474  1.7953  1.0982  1.0982  1.2589  1.2589  0.5094
  0.5094  0.7721  0.7721  0.6558  0.6558  0.0749  0.1421  0.6629  0.4236  0.4236
  0.3777  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17196375
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64044.64663702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85585177
  PAW double counting   =     10749.93571158   -10774.54483783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1566.56581766
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87298618 eV

  energy without entropy =     -232.87298618  energy(sigma->0) =     -232.87298618


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




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


    POTLOK:  cpu time      0.2502: real time      0.2520
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      6.7784: real time      6.8419
 BZINTS: Fermi energy:   -5.570903;  120.000000 electrons
         Band energy:-0.156671E+04;  BLOECHL correction:   -0.006149
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      0.4345: real time      0.4380
    MIXING:  cpu time      0.0214: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time      7.4992: real time      7.5683

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3132425E-04  (-0.4442407E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4258949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040374      0.000000     -2.953833 electrons x Angstroem
 Tr[quadrupol]     -2052.245511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321706 eV
 added-field ion interaction         24.561051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18745E-01    rms(broyden)= 0.18745E-01
  rms(prec ) = 0.21776E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1304
  3.3442  3.3442  2.6837  2.6837  1.6720  1.4083  1.4083  1.1066  1.1066  0.8400
  0.8400  0.5094  0.5094  0.0749  0.7276  0.7276  0.6388  0.6388  0.1421  0.4191
  0.4191  0.3773  0.3773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17219082
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64044.50535350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85487608
  PAW double counting   =     10749.89234691   -10774.50124345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1566.70655094
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87295486 eV

  energy without entropy =     -232.87295486  energy(sigma->0) =     -232.87295486


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




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


    POTLOK:  cpu time      0.2494: real time      0.2515
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.0216: real time      6.0777
 BZINTS: Fermi energy:   -5.571684;  120.000000 electrons
         Band energy:-0.156687E+04;  BLOECHL correction:   -0.006112
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      0.4288: real time      0.4323
    MIXING:  cpu time      0.0225: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time      6.7375: real time      6.7994

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3531954E-04  (-0.2631629E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4256859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040370      0.000000     -2.953823 electrons x Angstroem
 Tr[quadrupol]     -2052.239363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321703 eV
 added-field ion interaction         24.560971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16917E-01    rms(broyden)= 0.16917E-01
  rms(prec ) = 0.19787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1775
  3.6586  3.6586  2.6760  2.6760  1.8586  1.5690  1.5690  1.1085  1.1085  0.9637
  0.9637  0.5094  0.5094  0.0749  0.1421  0.8195  0.8195  0.6481  0.6481  0.6815
  0.3774  0.3774  0.4208  0.4208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17211244
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64044.33672448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85428894
  PAW double counting   =     10749.88232298   -10774.49110653
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1566.87459212
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87291954 eV

  energy without entropy =     -232.87291954  energy(sigma->0) =     -232.87291954


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




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


    POTLOK:  cpu time      0.2496: real time      0.2515
    SETDIJ:  cpu time      0.0027: real time      0.0028
     EDDAV:  cpu time      6.0154: real time      6.0790
 BZINTS: Fermi energy:   -5.571994;  120.000000 electrons
         Band energy:-0.156708E+04;  BLOECHL correction:   -0.006007
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4315: real time      0.4361
    MIXING:  cpu time      0.0216: real time      0.0221
    --------------------------------------------
      LOOP:  cpu time      6.7334: real time      6.8040

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1251351E-04  (-0.9371728E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4195311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040421      0.000000     -2.953966 electrons x Angstroem
 Tr[quadrupol]     -2052.231025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321735 eV
 added-field ion interaction         24.562156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16711E-01    rms(broyden)= 0.16711E-01
  rms(prec ) = 0.18926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1321
  3.5632  3.5632  2.6760  2.6760  1.9716  1.5227  1.5227  1.1097  1.1097  0.9602
  0.9602  0.5094  0.5094  0.8444  0.8444  0.0749  0.1421  0.6452  0.6452  0.6756
  0.3774  0.3774  0.4203  0.4203  0.1808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17326644
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64044.12711309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85367551
  PAW double counting   =     10749.86165964   -10774.47036842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.08483137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87293205 eV

  energy without entropy =     -232.87293205  energy(sigma->0) =     -232.87293205


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




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


    POTLOK:  cpu time      0.2498: real time      0.2515
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      5.5425: real time      5.5940
 BZINTS: Fermi energy:   -5.572665;  120.000000 electrons
         Band energy:-0.156704E+04;  BLOECHL correction:   -0.006119
       DOS:  cpu time      0.0131: real time      0.0132
    CHARGE:  cpu time      0.4438: real time      0.4475
    MIXING:  cpu time      0.0214: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time      6.2755: real time      6.3328

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1627499E-04  (-0.1091737E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4255441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040408      0.000000     -2.953929 electrons x Angstroem
 Tr[quadrupol]     -2052.232086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321727 eV
 added-field ion interaction         24.561851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16282E-01    rms(broyden)= 0.16282E-01
  rms(prec ) = 0.18997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1946
  3.9576  3.9576  2.6699  2.6699  2.2060  1.6835  1.6835  1.4419  1.1068  1.1068
  0.8929  0.8929  0.5094  0.5094  0.0749  0.1421  0.7768  0.7768  0.6406  0.6406
  0.6826  0.4274  0.4274  0.3776  0.3776  0.4278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17297021
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64044.16878762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85409419
  PAW double counting   =     10749.85660068   -10774.46530229
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.04330272
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87294833 eV

  energy without entropy =     -232.87294833  energy(sigma->0) =     -232.87294833


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




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


    POTLOK:  cpu time      0.2497: real time      0.2515
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time      4.9985: real time      5.0453
 BZINTS: Fermi energy:   -5.572922;  120.000000 electrons
         Band energy:-0.156715E+04;  BLOECHL correction:   -0.006096
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4431: real time      0.4473
    MIXING:  cpu time      0.0218: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time      5.7307: real time      5.7838

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.6914277E-05  (-0.1167308E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4233927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040437      0.000000     -2.954012 electrons x Angstroem
 Tr[quadrupol]     -2052.227331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321744 eV
 added-field ion interaction         24.562536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51525E-02    rms(broyden)= 0.51525E-02
  rms(prec ) = 0.60220E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1868
  4.1408  4.1408  2.6705  2.6705  2.5814  1.7819  1.7819  1.1047  1.1047  0.5094
  0.5094  0.8570  0.8570  0.9348  0.8467  0.8467  0.0749  0.1421  0.7380  0.6506
  0.6506  0.3774  0.3774  0.4202  0.4202  0.4263  0.4263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17363669
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64044.06314701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85402184
  PAW double counting   =     10749.87657810   -10774.48525079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.14955947
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87294141 eV

  energy without entropy =     -232.87294141  energy(sigma->0) =     -232.87294141


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




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


    POTLOK:  cpu time      0.2504: real time      0.2523
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time      5.2332: real time      5.2817
 BZINTS: Fermi energy:   -5.573400;  120.000000 electrons
         Band energy:-0.156720E+04;  BLOECHL correction:   -0.006123
       DOS:  cpu time      0.0127: real time      0.0128
    CHARGE:  cpu time      0.4481: real time      0.4523
    MIXING:  cpu time      0.0213: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time      5.9698: real time      6.0248

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2315176E-04  (-0.4196461E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4246484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040444      0.000000     -2.954032 electrons x Angstroem
 Tr[quadrupol]     -2052.224757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321749 eV
 added-field ion interaction         24.562707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11988E-01    rms(broyden)= 0.11988E-01
  rms(prec ) = 0.13881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2237
  4.3986  4.3986  2.7031  2.7031  2.1462  2.1462  1.9017  1.6283  1.1044  1.1044
  0.8422  0.8422  0.8741  0.8741  0.5094  0.5094  0.0749  0.1421  0.7091  0.7091
  0.6332  0.6332  0.5893  0.3776  0.3776  0.4284  0.4284  0.4758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17380316
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64044.01473353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85404689
  PAW double counting   =     10749.88436630   -10774.49307076
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.19815586
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87296457 eV

  energy without entropy =     -232.87296457  energy(sigma->0) =     -232.87296457


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




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


    POTLOK:  cpu time      0.2466: real time      0.2484
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      5.8011: real time      5.8554
 BZINTS: Fermi energy:   -5.574294;  120.000000 electrons
         Band energy:-0.156734E+04;  BLOECHL correction:   -0.006128
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      0.4490: real time      0.4533
    MIXING:  cpu time      0.0214: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time      6.5355: real time      6.5961

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1249623E-04  (-0.1799217E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4240352 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040462      0.000000     -2.954082 electrons x Angstroem
 Tr[quadrupol]     -2052.217866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321760 eV
 added-field ion interaction         24.563123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85910E-02    rms(broyden)= 0.85910E-02
  rms(prec ) = 0.99934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2681
  4.7268  4.7268  2.7181  2.7181  2.4591  2.4591  2.0172  1.5036  1.1071  1.1071
  0.9740  0.9740  0.8682  0.8682  0.5094  0.5094  0.0749  0.1421  0.8816  0.7522
  0.7522  0.6329  0.6329  0.5235  0.5235  0.3776  0.3776  0.4285  0.4285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17420804
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.86904707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85389046
  PAW double counting   =     10749.92860664   -10774.53733613
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.34407823
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87297706 eV

  energy without entropy =     -232.87297706  energy(sigma->0) =     -232.87297706


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




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


    POTLOK:  cpu time      0.2480: real time      0.2500
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      5.9502: real time      6.0091
 BZINTS: Fermi energy:   -5.575930;  120.000000 electrons
         Band energy:-0.156762E+04;  BLOECHL correction:   -0.006146
       DOS:  cpu time      0.0129: real time      0.0130
    CHARGE:  cpu time      0.4447: real time      0.4485
    MIXING:  cpu time      0.0215: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time      6.6819: real time      6.7470

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2743499E-04  (-0.4429399E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4230986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040482      0.000000     -2.954140 electrons x Angstroem
 Tr[quadrupol]     -2052.204273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321773 eV
 added-field ion interaction         24.563607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33553E-02    rms(broyden)= 0.33552E-02
  rms(prec ) = 0.39722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3408
  7.0376  3.2957  3.2957  2.7169  2.7169  2.4261  2.4261  1.4977  1.4977  1.1069
  1.1069  0.8764  0.8764  0.9649  0.9649  0.5094  0.5094  0.0749  0.1421  0.7655
  0.7655  0.7508  0.6356  0.6356  0.5084  0.5084  0.4285  0.4285  0.3776  0.3776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17468022
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.58805609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85317956
  PAW double counting   =     10749.97342247   -10774.58221071
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.62479917
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87300450 eV

  energy without entropy =     -232.87300450  energy(sigma->0) =     -232.87300450


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




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


    POTLOK:  cpu time      0.2519: real time      0.2538
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      5.5706: real time      5.6197
 BZINTS: Fermi energy:   -5.577166;  120.000000 electrons
         Band energy:-0.156782E+04;  BLOECHL correction:   -0.006165
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      0.4445: real time      0.4487
    MIXING:  cpu time      0.0227: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      6.3036: real time      6.3591

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1437293E-04  (-0.2039480E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4236672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040472      0.000000     -2.954112 electrons x Angstroem
 Tr[quadrupol]     -2052.194451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321766 eV
 added-field ion interaction         24.563369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60114E-02    rms(broyden)= 0.60114E-02
  rms(prec ) = 0.70453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4156
  8.9139  3.4312  3.4312  2.7167  2.7167  2.3802  2.1901  2.1901  1.5274  1.1069
  1.1069  0.8876  0.8876  0.9848  0.9848  0.5094  0.5094  0.9047  0.9047  0.0749
  0.1421  0.7366  0.7366  0.6355  0.6355  0.5132  0.5132  0.4285  0.4285  0.3776
  0.3776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17444758
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.39248975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85235708
  PAW double counting   =     10749.97170653   -10774.58050689
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.81931264
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87301887 eV

  energy without entropy =     -232.87301887  energy(sigma->0) =     -232.87301887


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




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


    POTLOK:  cpu time      0.2509: real time      0.2528
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      4.9981: real time      5.0418
 BZINTS: Fermi energy:   -5.577988;  120.000000 electrons
         Band energy:-0.156798E+04;  BLOECHL correction:   -0.006141
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4421: real time      0.4458
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      5.7284: real time      5.7780

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1644368E-04  (-0.1980616E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4203415 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040474      0.000000     -2.954116 electrons x Angstroem
 Tr[quadrupol]     -2052.184947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321767 eV
 added-field ion interaction         24.563403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12271E-01    rms(broyden)= 0.12271E-01
  rms(prec ) = 0.13981E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4173
  9.0564  3.5117  2.7178  2.7178  3.0814  3.0814  2.7661  1.8512  1.8512  1.1069
  1.1069  0.8930  0.8930  0.9829  0.9829  0.5094  0.5094  0.0749  0.8608  0.8608
  0.1421  0.6345  0.6345  0.6985  0.6985  0.5511  0.3776  0.3776  0.4291  0.4291
  0.4831  0.4831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17448082
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.22982361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85188075
  PAW double counting   =     10749.97116562   -10774.57998162
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.98153650
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87303531 eV

  energy without entropy =     -232.87303531  energy(sigma->0) =     -232.87303531


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




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


    POTLOK:  cpu time      0.2509: real time      0.2529
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      4.9933: real time      5.0364
 BZINTS: Fermi energy:   -5.578441;  120.000000 electrons
         Band energy:-0.156800E+04;  BLOECHL correction:   -0.006172
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4472: real time      0.4509
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      5.7285: real time      5.7775

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2812209E-05  (-0.5553653E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4221718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040451      0.000000     -2.954053 electrons x Angstroem
 Tr[quadrupol]     -2052.181526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321754 eV
 added-field ion interaction         24.562881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21312E-02    rms(broyden)= 0.21311E-02
  rms(prec ) = 0.23840E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4481
  9.3317  4.9737  3.2084  3.2084  2.7184  2.7184  2.0995  1.8809  1.8809  1.1069
  1.1069  0.9040  0.9040  0.9874  0.9874  0.9605  0.9605  0.5094  0.5094  0.0749
  0.1421  0.6340  0.6340  0.6765  0.6765  0.6986  0.6986  0.4922  0.4922  0.3776
  0.3776  0.4287  0.4287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17397321
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.20926906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85203841
  PAW double counting   =     10749.96421917   -10774.57303708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.00173638
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87303250 eV

  energy without entropy =     -232.87303250  energy(sigma->0) =     -232.87303250


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




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


    POTLOK:  cpu time      0.2523: real time      0.2544
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      5.0831: real time      5.1275
 BZINTS: Fermi energy:   -5.578854;  120.000000 electrons
         Band energy:-0.156805E+04;  BLOECHL correction:   -0.006182
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4447: real time      0.4485
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      5.8175: real time      5.8680

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2736706E-05  (-0.2543728E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4225112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040439      0.000000     -2.954017 electrons x Angstroem
 Tr[quadrupol]     -2052.177736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321746 eV
 added-field ion interaction         24.562580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29655E-03    rms(broyden)= 0.29634E-03
  rms(prec ) = 0.37081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4810
 10.6893  4.7551  3.3541  3.3541  2.7170  2.7170  2.0563  2.0563  1.5542  1.5542
  1.1069  1.1069  0.9011  0.9011  0.9969  0.9969  0.5094  0.5094  0.0749  0.8620
  0.8620  0.1421  0.7524  0.7395  0.7395  0.6346  0.6346  0.5127  0.5127  0.3776
  0.3776  0.4289  0.4289  0.4383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17367932
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.16408051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85212682
  PAW double counting   =     10749.97694513   -10774.58577563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.04670959
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87303524 eV

  energy without entropy =     -232.87303524  energy(sigma->0) =     -232.87303524


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




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


    POTLOK:  cpu time      0.2546: real time      0.2564
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      4.8753: real time      4.9178
 BZINTS: Fermi energy:   -5.579679;  120.000000 electrons
         Band energy:-0.156813E+04;  BLOECHL correction:   -0.006194
       DOS:  cpu time      0.0131: real time      0.0132
    CHARGE:  cpu time      0.4409: real time      0.4449
    MIXING:  cpu time      0.0238: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      5.6090: real time      5.6575

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2659945E-05  (-0.1210318E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4233640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040394      0.000000     -2.953891 electrons x Angstroem
 Tr[quadrupol]     -2052.170743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321718 eV
 added-field ion interaction         24.561536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44319E-02    rms(broyden)= 0.44319E-02
  rms(prec ) = 0.51558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5544
 12.4203  5.5103  3.3777  3.3777  2.7161  2.7161  2.1379  2.1379  1.6782  1.6782
  1.1070  1.1070  1.1409  1.1409  0.8857  0.8857  0.5094  0.5094  0.0749  0.9012
  0.9012  0.1421  0.7687  0.7687  0.6350  0.6350  0.6667  0.6667  0.6264  0.3776
  0.3776  0.4289  0.4289  0.4837  0.4837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17266344
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.07905028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85219924
  PAW double counting   =     10749.98892191   -10774.59776934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.13077677
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87303258 eV

  energy without entropy =     -232.87303258  energy(sigma->0) =     -232.87303258


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




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


    POTLOK:  cpu time      0.2497: real time      0.2513
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      4.9266: real time      4.9694
 BZINTS: Fermi energy:   -5.580069;  120.000000 electrons
         Band energy:-0.156819E+04;  BLOECHL correction:   -0.006188
       DOS:  cpu time      0.0129: real time      0.0130
    CHARGE:  cpu time      0.4388: real time      0.4423
    MIXING:  cpu time      0.0245: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time      5.6539: real time      5.7026

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.2323890E-05  (-0.2082617E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4221449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040361      0.000000     -2.953795 electrons x Angstroem
 Tr[quadrupol]     -2052.165239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321697 eV
 added-field ion interaction         24.560738 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21221E-02    rms(broyden)= 0.21220E-02
  rms(prec ) = 0.24005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5779
 13.5492  5.6003  3.3193  3.3193  2.7158  2.7158  2.0404  2.0404  1.9693  1.9693
  1.1070  1.1070  1.1974  1.1974  0.8923  0.8923  0.5094  0.5094  0.0749  0.1421
  0.9028  0.9028  0.7672  0.7672  0.6345  0.6345  0.7441  0.7441  0.7283  0.3776
  0.3776  0.4289  0.4289  0.5043  0.5043  0.4884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17188621
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64043.02314162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85233102
  PAW double counting   =     10750.00341524   -10774.61226549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.18603485
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87303025 eV

  energy without entropy =     -232.87303025  energy(sigma->0) =     -232.87303025


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




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


    POTLOK:  cpu time      0.2471: real time      0.2491
    SETDIJ:  cpu time      0.0014: real time      0.0015
     EDDAV:  cpu time      4.8464: real time      4.8903
 BZINTS: Fermi energy:   -5.580652;  120.000000 electrons
         Band energy:-0.156824E+04;  BLOECHL correction:   -0.006210
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4369: real time      0.4409
    MIXING:  cpu time      0.0246: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time      5.5693: real time      5.6196

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.5860056E-06  (-0.3744653E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4237123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040305      0.000000     -2.953638 electrons x Angstroem
 Tr[quadrupol]     -2052.158820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321663 eV
 added-field ion interaction         24.559430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65033E-02    rms(broyden)= 0.65033E-02
  rms(prec ) = 0.75015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6196
 13.2698  7.2053  3.4425  3.4425  2.7154  2.7154  2.2185  2.2185  1.9520  1.9520
  1.1070  1.1070  1.3232  1.3232  0.8945  0.8945  0.5094  0.5094  0.0749  0.9515
  0.9515  0.1421  0.8201  0.8201  0.6348  0.6348  0.7559  0.7559  0.7257  0.7257
  0.3776  0.3776  0.4290  0.4290  0.5363  0.4910  0.4910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17061216
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.97199902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85243367
  PAW double counting   =     10750.00719210   -10774.61604681
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.23600216
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87303084 eV

  energy without entropy =     -232.87303084  energy(sigma->0) =     -232.87303084


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




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


    POTLOK:  cpu time      0.2463: real time      0.2481
    SETDIJ:  cpu time      0.0015: real time      0.0016
     EDDAV:  cpu time      4.8441: real time      4.8870
 BZINTS: Fermi energy:   -5.580886;  120.000000 electrons
         Band energy:-0.156826E+04;  BLOECHL correction:   -0.006204
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      0.4451: real time      0.4490
    MIXING:  cpu time      0.0250: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time      5.5745: real time      5.6236

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.4384958E-05  (-0.2482300E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4233462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040261      0.000000     -2.953514 electrons x Angstroem
 Tr[quadrupol]     -2052.155040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321636 eV
 added-field ion interaction         24.558396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44398E-02    rms(broyden)= 0.44398E-02
  rms(prec ) = 0.51454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6782
 15.1675  7.4661  3.3279  3.3279  2.7157  2.7157  2.5245  2.5245  2.1252  2.1252
  1.1070  1.1070  1.3521  1.3521  0.0749  0.5094  0.5094  0.8938  0.8938  1.0192
  1.0192  0.1421  0.8791  0.8791  0.6348  0.6348  0.7741  0.7741  0.7311  0.7311
  0.6239  0.3776  0.3776  0.4289  0.4289  0.4970  0.4970  0.5039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16960500
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.94703554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85242253
  PAW double counting   =     10750.01042173   -10774.61927807
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.25994132
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87302645 eV

  energy without entropy =     -232.87302645  energy(sigma->0) =     -232.87302645


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




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


    POTLOK:  cpu time      0.2458: real time      0.2475
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      4.6908: real time      4.7321
 BZINTS: Fermi energy:   -5.581494;  120.000000 electrons
         Band energy:-0.156834E+04;  BLOECHL correction:   -0.006195
       DOS:  cpu time      0.0122: real time      0.0123
    CHARGE:  cpu time      0.4444: real time      0.4480
    MIXING:  cpu time      0.0262: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time      5.4207: real time      5.4675

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.7933100E-05  (-0.1919264E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4222030 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040157      0.000000     -2.953217 electrons x Angstroem
 Tr[quadrupol]     -2052.144739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321571 eV
 added-field ion interaction         24.555932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18153E-02    rms(broyden)= 0.18152E-02
  rms(prec ) = 0.20612E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7042
 16.7003  7.6530  2.7158  2.7158  3.1823  3.1823  2.4420  2.4420  2.1837  2.1837
  1.9920  1.1070  1.1070  1.0932  1.0932  0.0749  0.5094  0.5094  0.8905  0.8905
  0.1421  0.9929  0.9030  0.9030  0.7991  0.7991  0.6350  0.6350  0.7390  0.7390
  0.6920  0.6920  0.3776  0.3776  0.4290  0.4290  0.5240  0.4934  0.4934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16720612
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.86584851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85231163
  PAW double counting   =     10750.00211641   -10774.61098312
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.33860027
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87301852 eV

  energy without entropy =     -232.87301852  energy(sigma->0) =     -232.87301852


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




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


    POTLOK:  cpu time      0.2457: real time      0.2478
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      4.9179: real time      4.9617
 BZINTS: Fermi energy:   -5.581977;  120.000000 electrons
         Band energy:-0.156839E+04;  BLOECHL correction:   -0.006202
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4424: real time      0.4465
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      5.6473: real time      5.6977

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.6987764E-05  (-0.4669215E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4227625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040075      0.000000     -2.952986 electrons x Angstroem
 Tr[quadrupol]     -2052.137169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321521 eV
 added-field ion interaction         24.554005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12345E-02    rms(broyden)= 0.12345E-02
  rms(prec ) = 0.14552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7680
 17.8026  8.2970  3.5147  3.5147  2.7159  2.7159  3.0292  3.0292  2.0296  2.0296
  1.7037  1.1070  1.1070  1.2181  1.2181  0.8909  0.8909  0.0749  0.5094  0.5094
  1.0018  1.0018  0.9380  0.9380  0.1421  0.7661  0.7661  0.7204  0.7204  0.6348
  0.6348  0.7106  0.7106  0.3776  0.3776  0.4290  0.4290  0.5295  0.4925  0.4925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16532969
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.81715320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85234746
  PAW double counting   =     10750.00427187   -10774.61314219
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.38544440
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87301153 eV

  energy without entropy =     -232.87301153  energy(sigma->0) =     -232.87301153


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




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


    POTLOK:  cpu time      0.2450: real time      0.2471
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      4.8507: real time      4.8931
 BZINTS: Fermi energy:   -5.582414;  120.000000 electrons
         Band energy:-0.156843E+04;  BLOECHL correction:   -0.006198
       DOS:  cpu time      0.0129: real time      0.0130
    CHARGE:  cpu time      0.4386: real time      0.4423
    MIXING:  cpu time      0.0274: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      5.5765: real time      5.6255

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.8858638E-05  (-0.1048678E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4225335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039974      0.000000     -2.952697 electrons x Angstroem
 Tr[quadrupol]     -2052.128251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321458 eV
 added-field ion interaction         24.551603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25255E-03    rms(broyden)= 0.25253E-03
  rms(prec ) = 0.29362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8358
 19.1608  9.1337  4.5246  3.4403  3.1509  3.1509  2.7159  2.7159  2.1120  2.1120
  1.1070  1.1070  1.4284  1.4284  1.1948  1.1948  0.8911  0.8911  0.5094  0.5094
  0.0749  1.0233  0.9311  0.9311  0.1421  0.8500  0.8500  0.6349  0.6349  0.7150
  0.7150  0.7379  0.7379  0.6819  0.3776  0.3776  0.4290  0.4290  0.5319  0.4922
  0.4922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16298997
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.76764414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85232999
  PAW double counting   =     10750.00543330   -10774.61431231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.43257871
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87300268 eV

  energy without entropy =     -232.87300268  energy(sigma->0) =     -232.87300268


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




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


    POTLOK:  cpu time      0.2482: real time      0.2498
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.7359: real time      4.7772
 BZINTS: Fermi energy:   -5.583058;  120.000000 electrons
         Band energy:-0.156849E+04;  BLOECHL correction:   -0.006203
       DOS:  cpu time      0.0122: real time      0.0123
    CHARGE:  cpu time      0.4399: real time      0.4438
    MIXING:  cpu time      0.0293: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time      5.4677: real time      5.5150

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1396424E-04  (-0.5793372E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4231373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039802      0.000000     -2.952208 electrons x Angstroem
 Tr[quadrupol]     -2052.112853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321352 eV
 added-field ion interaction         24.547540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32390E-02    rms(broyden)= 0.32390E-02
  rms(prec ) = 0.37722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8851
 20.1531 10.1822  4.9046  3.6636  2.7159  2.7159  3.1480  3.1480  2.1074  2.1074
  1.5075  1.5075  1.1070  1.1070  1.3670  1.1618  1.1618  0.0749  0.5094  0.5094
  0.8910  0.8910  0.1421  0.9346  0.9346  0.8536  0.8536  0.6349  0.6349  0.7044
  0.7044  0.7754  0.7754  0.7291  0.7291  0.3776  0.3776  0.4290  0.4290  0.5304
  0.4924  0.4924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15903339
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.70255689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85240830
  PAW double counting   =     10750.00689792   -10774.61579161
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.49375906
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87298871 eV

  energy without entropy =     -232.87298871  energy(sigma->0) =     -232.87298871


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




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


    POTLOK:  cpu time      0.2508: real time      0.2527
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.0335: real time      6.1065
 BZINTS: Fermi energy:   -5.583253;  120.000000 electrons
         Band energy:-0.156852E+04;  BLOECHL correction:   -0.006197
       DOS:  cpu time      0.0129: real time      0.0130
    CHARGE:  cpu time      0.4365: real time      0.4451
    MIXING:  cpu time      0.0295: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time      6.7651: real time      6.8492

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.6099996E-05  (-0.4483842E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4225681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039717      0.000000     -2.951968 electrons x Angstroem
 Tr[quadrupol]     -2052.103855

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321300 eV
 added-field ion interaction         24.545545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30015E-03    rms(broyden)= 0.30005E-03
  rms(prec ) = 0.37308E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9631
 21.6593 11.3298  5.8109  3.7115  3.2242  3.2242  2.7159  2.7159  2.1707  2.1707
  1.7065  1.7065  1.1070  1.1070  1.2418  1.2418  1.1747  1.1747  0.8910  0.8910
  0.5094  0.5094  0.0749  0.1421  0.9252  0.9252  0.6349  0.6349  0.7369  0.7369
  0.7640  0.7640  0.7681  0.7681  0.7069  0.7069  0.3776  0.3776  0.4290  0.4290
  0.5312  0.4923  0.4923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15709096
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.67222108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85244885
  PAW double counting   =     10750.01057180   -10774.61946536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.52218702
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87298261 eV

  energy without entropy =     -232.87298261  energy(sigma->0) =     -232.87298261


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




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


    POTLOK:  cpu time      0.2529: real time      0.2569
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      4.8325: real time      4.8828
 BZINTS: Fermi energy:   -5.583437;  120.000000 electrons
         Band energy:-0.156855E+04;  BLOECHL correction:   -0.006198
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4406: real time      0.4446
    MIXING:  cpu time      0.0296: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time      5.5705: real time      5.6294

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.2640598E-05  (-0.2148003E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4226377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039663      0.000000     -2.951814 electrons x Angstroem
 Tr[quadrupol]     -2052.096021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321266 eV
 added-field ion interaction         24.544261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66851E-03    rms(broyden)= 0.66851E-03
  rms(prec ) = 0.79588E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0159
 23.2595 11.7841  6.5037  3.8664  3.2500  3.2500  2.7159  2.7159  2.1996  2.1996
  1.8904  1.8904  1.1070  1.1070  1.2887  1.2887  1.1712  1.1712  0.8911  0.8911
  0.0749  0.5094  0.5094  0.1421  0.9303  0.9303  0.8246  0.8246  0.6348  0.6348
  0.7127  0.7127  0.7767  0.7767  0.7232  0.7232  0.6916  0.3776  0.3776  0.4290
  0.4290  0.5304  0.4924  0.4924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15584014
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.64579585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85246122
  PAW double counting   =     10750.01083263   -10774.61972555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.54737179
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87297997 eV

  energy without entropy =     -232.87297997  energy(sigma->0) =     -232.87297997


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




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


    POTLOK:  cpu time      0.2553: real time      0.2570
    SETDIJ:  cpu time      0.0020: real time      0.0021
     EDDAV:  cpu time      4.5736: real time      4.6201
 BZINTS: Fermi energy:   -5.583860;  120.000000 electrons
         Band energy:-0.156861E+04;  BLOECHL correction:   -0.006203
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4414: real time      0.4456
    MIXING:  cpu time      0.0311: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time      5.3164: real time      5.3691

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.3586552E-05  (-0.2624353E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4229481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039575      0.000000     -2.951563 electrons x Angstroem
 Tr[quadrupol]     -2052.075691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321211 eV
 added-field ion interaction         24.542180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25093E-02    rms(broyden)= 0.25093E-02
  rms(prec ) = 0.28830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0558
 20.7265 11.9902  7.3826  3.3811  1.8205  1.8205  2.6840  2.6840  2.1299  2.1299
  1.2167  1.2167  1.7659  1.7659  1.4502  1.2911  1.2911  0.0034  0.1375  0.8999
  0.8999  0.4181  0.4181  0.9404  0.9404  0.8383  0.8383  0.6044  0.6044  0.9545
  0.8248  0.8248  0.5455  0.5455  0.7270  0.7270  0.7136  0.7136  0.6382  0.7295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15381361
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.58587316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85251197
  PAW double counting   =     10750.01830541   -10774.62719168
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.60532174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87297638 eV

  energy without entropy =     -232.87297638  energy(sigma->0) =     -232.87297638


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




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


    POTLOK:  cpu time      0.2551: real time      0.2572
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      4.8768: real time      4.9242
 BZINTS: Fermi energy:   -5.584044;  120.000000 electrons
         Band energy:-0.156864E+04;  BLOECHL correction:   -0.006192
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4381: real time      0.4430
    MIXING:  cpu time      0.0279: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      5.6135: real time      5.6684

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2726301E-06  (-0.1181603E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4220323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039578      0.000000     -2.951573 electrons x Angstroem
 Tr[quadrupol]     -2052.064558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321213 eV
 added-field ion interaction         24.542259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24634E-02    rms(broyden)= 0.24633E-02
  rms(prec ) = 0.28378E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0847
 20.8725 12.5027  7.9340  3.4110  3.4110  1.8465  1.8465  2.1592  2.1592  2.1575
  2.0570  2.0570  1.2311  1.2311  1.5648  1.3085  1.3085  0.0030  0.1384  0.8756
  0.8756  0.9668  0.9668  0.4218  0.4218  0.5961  0.5961  0.8676  0.8676  0.9588
  0.8734  0.8734  0.5386  0.5386  0.7554  0.7554  0.7241  0.7241  0.6737  0.6737
  0.7276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15389072
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.54814747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85242555
  PAW double counting   =     10750.01774501   -10774.62663467
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.64303501
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87297666 eV

  energy without entropy =     -232.87297666  energy(sigma->0) =     -232.87297666


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




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


    POTLOK:  cpu time      0.2624: real time      0.2642
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      4.7725: real time      4.8181
 BZINTS: Fermi energy:   -5.584203;  120.000000 electrons
         Band energy:-0.156866E+04;  BLOECHL correction:   -0.006196
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      0.4346: real time      0.4389
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      5.5120: real time      5.5640

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2142464E-05  (-0.1282564E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4223103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039611      0.000000     -2.951666 electrons x Angstroem
 Tr[quadrupol]     -2052.057270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321234 eV
 added-field ion interaction         24.543037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91423E-03    rms(broyden)= 0.91423E-03
  rms(prec ) = 0.10623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0993
 20.8732 12.3829  8.8502  3.8599  3.8599  1.8425  1.8425  2.1707  2.1707  2.0736
  2.0736  2.0621  1.2362  1.2362  1.5447  1.2882  1.2882  0.0027  0.1409  0.8910
  0.8910  0.4077  0.4077  0.9657  0.9657  1.0258  0.6093  0.6093  0.9306  0.9306
  0.8342  0.8342  0.8641  0.8641  0.7466  0.7466  0.5247  0.5247  0.7029  0.7029
  0.6556  0.7362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15464852
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.53124696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85243940
  PAW double counting   =     10750.01946211   -10774.62835553
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.66070557
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87297880 eV

  energy without entropy =     -232.87297880  energy(sigma->0) =     -232.87297880


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




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


    POTLOK:  cpu time      0.2561: real time      0.2595
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      4.6194: real time      4.6610
 BZINTS: Fermi energy:   -5.584373;  120.000000 electrons
         Band energy:-0.156868E+04;  BLOECHL correction:   -0.006194
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4346: real time      0.4384
    MIXING:  cpu time      0.0291: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time      5.3540: real time      5.4034

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.4666043E-05  (-0.4759634E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4221423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039681      0.000000     -2.951865 electrons x Angstroem
 Tr[quadrupol]     -2052.049226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321277 eV
 added-field ion interaction         24.544689 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17978E-02    rms(broyden)= 0.17978E-02
  rms(prec ) = 0.20807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1296
 20.9842 12.7804  9.8151  4.2034  4.2034  1.8526  1.8526  2.1810  2.1810  2.2097
  2.2097  1.7938  1.2311  1.2311  1.4906  1.3514  1.3514  0.0031  0.1427  0.9281
  0.9281  1.2095  0.3964  0.3964  0.9814  0.9814  1.0455  1.0455  0.8486  0.8486
  0.6528  0.6528  0.7449  0.7449  0.5223  0.5223  0.8197  0.8197  0.6616  0.6616
  0.6786  0.6786  0.7349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15625670
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.51087382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85241039
  PAW double counting   =     10750.02088512   -10774.62978032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.68266076
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87298347 eV

  energy without entropy =     -232.87298347  energy(sigma->0) =     -232.87298347


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




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


    POTLOK:  cpu time      0.2579: real time      0.2595
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      4.5324: real time      4.5736
 BZINTS: Fermi energy:   -5.584707;  120.000000 electrons
         Band energy:-0.156872E+04;  BLOECHL correction:   -0.006196
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4378: real time      0.4419
    MIXING:  cpu time      0.0301: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      5.2731: real time      5.3203

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1057893E-04  (-0.3547117E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4222126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039848      0.000000     -2.952338 electrons x Angstroem
 Tr[quadrupol]     -2052.034126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321380 eV
 added-field ion interaction         24.548624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13573E-02    rms(broyden)= 0.13573E-02
  rms(prec ) = 0.15812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1606
 21.1533 13.7557 10.3050  4.7167  4.2264  1.8564  1.8564  2.2231  2.2231  2.2626
  2.2626  1.1558  1.1558  1.6087  1.5363  1.5363  0.0032  1.3046  1.3046  1.1507
  1.1507  0.1431  0.9337  0.9337  0.4111  0.4111  0.9939  0.9939  0.8460  0.8460
  0.6513  0.6513  0.5187  0.5187  0.7527  0.7527  0.8466  0.8466  0.7383  0.7383
  0.6291  0.7199  0.7199  0.7241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16008917
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.47732529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85236947
  PAW double counting   =     10750.02204339   -10774.63093906
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.72001096
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87299404 eV

  energy without entropy =     -232.87299404  energy(sigma->0) =     -232.87299404


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




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


    POTLOK:  cpu time      0.2597: real time      0.2614
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      4.7843: real time      4.8322
 BZINTS: Fermi energy:   -5.585141;  120.000000 electrons
         Band energy:-0.156877E+04;  BLOECHL correction:   -0.006197
       DOS:  cpu time      0.0127: real time      0.0128
    CHARGE:  cpu time      0.4437: real time      0.4475
    MIXING:  cpu time      0.0306: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time      5.5337: real time      5.5930

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1797132E-04  (-0.4707069E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4221064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040135      0.000000     -2.953154 electrons x Angstroem
 Tr[quadrupol]     -2052.015918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321558 eV
 added-field ion interaction         24.555402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18481E-02    rms(broyden)= 0.18481E-02
  rms(prec ) = 0.21558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2965
 21.0918 13.2186 11.4938  5.3564  2.7809  2.7809  2.8422  2.3411  1.2666  1.2666
  1.6658  1.6658  1.7368  1.7368  0.0024  0.9491  0.9491  1.2846  1.2846  1.3292
  1.3292  0.1579  0.3357  0.3357  0.9476  0.9476  0.8592  0.8592  0.8702  0.8702
  0.5836  0.5836  0.6987  0.6987  0.6498  0.8961  0.8961  0.7894  0.7894  0.7182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.16668971
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.43634389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85230537
  PAW double counting   =     10750.02082246   -10774.62971477
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.76755012
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87301202 eV

  energy without entropy =     -232.87301202  energy(sigma->0) =     -232.87301202


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




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


    POTLOK:  cpu time      0.2601: real time      0.2620
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.5409: real time      4.5805
 BZINTS: Fermi energy:   -5.585470;  120.000000 electrons
         Band energy:-0.156880E+04;  BLOECHL correction:   -0.006194
       DOS:  cpu time      0.0126: real time      0.0126
    CHARGE:  cpu time      0.4350: real time      0.4389
    MIXING:  cpu time      0.0284: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      5.2879: real time      5.3337

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1779075E-04  (-0.1794067E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4217658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040417      0.000000     -2.953956 electrons x Angstroem
 Tr[quadrupol]     -2052.005576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321732 eV
 added-field ion interaction         24.562074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36947E-02    rms(broyden)= 0.36947E-02
  rms(prec ) = 0.42737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3254
 21.9370 13.4324 11.9086  5.3883  3.2211  2.8206  2.8206  2.1486  2.0385  2.0385
  1.5135  1.5135  1.7938  0.9188  0.9188  1.3836  1.3836  0.0013  1.4522  0.1576
  0.3488  0.3488  1.1768  1.1768  0.8976  0.8976  1.0082  1.0082  0.8506  0.8506
  0.9103  0.9103  0.6852  0.6852  0.5983  0.5983  0.7727  0.7727  0.6501  0.7022
  0.7022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17318693
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.40578736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85218662
  PAW double counting   =     10750.01568266   -10774.62456828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.80450961
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87302981 eV

  energy without entropy =     -232.87302981  energy(sigma->0) =     -232.87302981


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




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


    POTLOK:  cpu time      0.2571: real time      0.2589
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      4.6246: real time      4.6655
 BZINTS: Fermi energy:   -5.585588;  120.000000 electrons
         Band energy:-0.156881E+04;  BLOECHL correction:   -0.006195
       DOS:  cpu time      0.0127: real time      0.0128
    CHARGE:  cpu time      0.4403: real time      0.4440
    MIXING:  cpu time      0.0286: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time      5.3651: real time      5.4118

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.9205942E-05  (-0.1917492E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4218702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040560      0.000000     -2.954362 electrons x Angstroem
 Tr[quadrupol]     -2052.002512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321821 eV
 added-field ion interaction         24.565453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31206E-02    rms(broyden)= 0.31206E-02
  rms(prec ) = 0.36139E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3270
 22.1260 12.8415 12.8415  5.3000  3.7213  2.8134  2.8134  2.2878  2.2878  2.2301
  1.4036  1.4036  0.9397  0.9397  1.5764  1.5764  0.0022  1.5636  1.3284  1.3284
  0.1608  0.3375  0.3375  0.9525  0.9525  1.0587  1.0587  1.0317  1.0317  0.8587
  0.8587  0.7481  0.7481  0.6798  0.6798  0.5876  0.5876  0.8886  0.7595  0.7595
  0.6727  0.6578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17647780
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.39901432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85214163
  PAW double counting   =     10750.01199599   -10774.62087709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.81454225
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87303901 eV

  energy without entropy =     -232.87303901  energy(sigma->0) =     -232.87303901


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




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


    POTLOK:  cpu time      0.2554: real time      0.2572
    SETDIJ:  cpu time      0.0027: real time      0.0028
     EDDAV:  cpu time      4.3815: real time      4.4261
 BZINTS: Fermi energy:   -5.585753;  120.000000 electrons
         Band energy:-0.156883E+04;  BLOECHL correction:   -0.006197
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4363: real time      0.4398
    MIXING:  cpu time      0.0296: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time      5.1181: real time      5.1682

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1276715E-04  (-0.1334433E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4219502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040759      0.000000     -2.954925 electrons x Angstroem
 Tr[quadrupol]     -2051.998104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.321944 eV
 added-field ion interaction         24.570135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26728E-02    rms(broyden)= 0.26728E-02
  rms(prec ) = 0.30996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3622
 22.6454 13.1651 13.1651  5.5893  4.8829  2.7814  2.7814  2.4681  2.1080  2.1080
  1.4341  1.4341  1.8131  1.8131  0.9361  0.9361  0.0020  1.3212  1.3212  0.1584
  1.2604  1.2604  1.1764  1.1764  0.3383  0.3383  0.9310  0.9310  0.9335  0.9335
  0.9316  0.8448  0.8448  0.5801  0.5801  0.6795  0.6795  0.7137  0.7137  0.6521
  0.6957  0.7575  0.7575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18103701
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.38844020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85209118
  PAW double counting   =     10750.00923029   -10774.61811072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.82963856
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87305178 eV

  energy without entropy =     -232.87305178  energy(sigma->0) =     -232.87305178


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




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


    POTLOK:  cpu time      0.2575: real time      0.2594
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      4.3946: real time      4.4332
 BZINTS: Fermi energy:   -5.585950;  120.000000 electrons
         Band energy:-0.156885E+04;  BLOECHL correction:   -0.006198
       DOS:  cpu time      0.0133: real time      0.0134
    CHARGE:  cpu time      0.4424: real time      0.4463
    MIXING:  cpu time      0.0294: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time      5.1391: real time      5.1841

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1483733E-04  (-0.5202405E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4219644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040993      0.000000     -2.955590 electrons x Angstroem
 Tr[quadrupol]     -2051.992601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322089 eV
 added-field ion interaction         24.575664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25794E-02    rms(broyden)= 0.25794E-02
  rms(prec ) = 0.29910E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4052
 22.9369 13.5892 13.5892  5.8767  5.8767  2.6981  2.6981  2.6402  2.6402  1.9865
  1.9865  1.8461  1.8461  1.1045  1.1045  0.0024  1.1480  1.1480  1.4219  1.2709
  1.2709  0.1637  0.3391  0.3391  1.0944  1.0944  0.9275  0.9275  1.0216  1.0216
  0.8506  0.8506  0.7466  0.7466  0.6767  0.6767  0.5720  0.5720  0.6166  0.8503
  0.8034  0.8034  0.7256  0.7256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18642117
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.37499290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85205136
  PAW double counting   =     10750.00806507   -10774.61694699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.84844356
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87306662 eV

  energy without entropy =     -232.87306662  energy(sigma->0) =     -232.87306662


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




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


    POTLOK:  cpu time      0.2579: real time      0.2597
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.3186: real time      4.3561
 BZINTS: Fermi energy:   -5.586165;  120.000000 electrons
         Band energy:-0.156887E+04;  BLOECHL correction:   -0.006197
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      0.4407: real time      0.4447
    MIXING:  cpu time      0.0311: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time      5.0635: real time      5.1071

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1653635E-04  (-0.4892724E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4219350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041253      0.000000     -2.956328 electrons x Angstroem
 Tr[quadrupol]     -2051.987402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322249 eV
 added-field ion interaction         24.581800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27407E-02    rms(broyden)= 0.27407E-02
  rms(prec ) = 0.31733E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3823
 21.5284 12.8869 10.0216  5.8266  5.8266  3.0914  2.5540  2.5540  2.1511  2.1511
  1.7862  1.7862  1.5251  1.5251  1.3353  1.3353  0.0040  1.1141  1.1141  0.1840
  0.3646  0.3646  1.1720  0.9362  0.9362  0.3630  0.9254  0.9254  0.8457  0.8457
  0.9103  0.7447  0.7447  0.5902  0.6971  0.6971  0.6710  0.7811  0.7377  0.7377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19239577
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.35899227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85199398
  PAW double counting   =     10750.00733579   -10774.61621600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.87037965
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87308315 eV

  energy without entropy =     -232.87308315  energy(sigma->0) =     -232.87308315


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




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


    POTLOK:  cpu time      0.2543: real time      0.2562
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      4.6222: real time      4.6699
 BZINTS: Fermi energy:   -5.585831;  120.000000 electrons
         Band energy:-0.156883E+04;  BLOECHL correction:   -0.006204
       DOS:  cpu time      0.0126: real time      0.0127
    CHARGE:  cpu time      0.4371: real time      0.4407
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      5.3576: real time      5.4110

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.8596537E-05  (-0.8182374E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4227033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041084      0.000000     -2.955849 electrons x Angstroem
 Tr[quadrupol]     -2052.004017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322145 eV
 added-field ion interaction         24.577814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13470E-02    rms(broyden)= 0.13469E-02
  rms(prec ) = 0.15290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4015
 20.6704 13.3847 10.9772  6.8750  5.9150  3.3828  2.5226  2.5226  2.1055  2.1055
  1.7548  1.7548  1.6018  1.6018  1.2747  1.2747  0.0042  1.2791  1.2791  0.1832
  0.3229  0.3229  1.1910  0.9553  0.9553  0.6570  0.6570  0.8430  0.8430  0.9284
  0.9284  0.9504  0.7241  0.7241  0.5904  0.7836  0.7526  0.7526  0.7184  0.7184
  0.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18851436
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.39331732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85195050
  PAW double counting   =     10750.00253671   -10774.61140325
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.83213478
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87307456 eV

  energy without entropy =     -232.87307456  energy(sigma->0) =     -232.87307456


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




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


    POTLOK:  cpu time      0.2540: real time      0.2558
    SETDIJ:  cpu time      0.0020: real time      0.0021
     EDDAV:  cpu time      4.8505: real time      4.8932
 BZINTS: Fermi energy:   -5.585932;  120.000000 electrons
         Band energy:-0.156885E+04;  BLOECHL correction:   -0.006202
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      0.4369: real time      0.4407
    MIXING:  cpu time      0.0280: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      5.5833: real time      5.6321

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7453076E-05  (-0.3817127E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4225446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041200      0.000000     -2.956178 electrons x Angstroem
 Tr[quadrupol]     -2052.001501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322217 eV
 added-field ion interaction         24.580551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49269E-03    rms(broyden)= 0.49269E-03
  rms(prec ) = 0.54620E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4403
 19.5085 16.2079 11.2990  7.8723  5.6486  3.4836  2.6111  2.2192  2.1680  2.1680
  1.5269  1.5269  1.8889  1.7461  1.7461  0.0037  1.2937  1.2937  1.4224  0.1981
  0.3191  0.3191  0.7385  0.7385  0.9362  0.9362  1.0433  1.0433  0.4721  0.9236
  0.9236  0.8330  0.8330  0.7057  0.7057  0.7858  0.7858  0.7358  0.7358  0.8069
  0.6691  0.6691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19117990
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.38264247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85189189
  PAW double counting   =     10749.99966457   -10774.60852929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.84542582
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87308201 eV

  energy without entropy =     -232.87308201  energy(sigma->0) =     -232.87308201


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




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


    POTLOK:  cpu time      0.2553: real time      0.2574
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      4.5118: real time      4.5518
 BZINTS: Fermi energy:   -5.586098;  120.000000 electrons
         Band energy:-0.156887E+04;  BLOECHL correction:   -0.006201
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      0.4404: real time      0.4442
    MIXING:  cpu time      0.0282: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      5.2515: real time      5.2980

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6923554E-05  (-0.1135828E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4224597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041314      0.000000     -2.956502 electrons x Angstroem
 Tr[quadrupol]     -2051.997407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322287 eV
 added-field ion interaction         24.583240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10598E-03    rms(broyden)= 0.10597E-03
  rms(prec ) = 0.11927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5708
 20.1719 20.1719 12.4310  7.9643  5.6465  3.7073  2.6093  2.4825  2.4825  2.0635
  2.0635  1.7073  1.7073  1.6034  1.6034  0.0037  1.2605  1.2605  1.1885  1.1885
  1.0261  1.0261  1.2938  0.1917  0.4024  0.4024  0.8730  0.8730  0.9380  0.9380
  0.6791  0.6791  0.4878  0.8796  0.6987  0.6987  0.7518  0.7518  0.6651  0.6651
  0.7157  0.7956  0.7956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19379864
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.36463252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85185264
  PAW double counting   =     10749.99837485   -10774.60723832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.86602345
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87308893 eV

  energy without entropy =     -232.87308893  energy(sigma->0) =     -232.87308893


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




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


    POTLOK:  cpu time      0.2563: real time      0.2582
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      4.5348: real time      4.5817
 BZINTS: Fermi energy:   -5.586422;  120.000000 electrons
         Band energy:-0.156891E+04;  BLOECHL correction:   -0.006200
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      0.4374: real time      0.4412
    MIXING:  cpu time      0.0304: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time      5.2745: real time      5.3274

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.9339594E-05  (-0.3607746E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4223028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041475      0.000000     -2.956960 electrons x Angstroem
 Tr[quadrupol]     -2051.989453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322387 eV
 added-field ion interaction         24.587050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83651E-03    rms(broyden)= 0.83650E-03
  rms(prec ) = 0.98179E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6918
 22.8590 22.8590 12.4159  8.2556  5.6337  4.1285  2.8013  2.6089  2.6089  2.1900
  1.9645  1.9645  1.7595  1.7595  1.3189  1.3189  0.0036  1.2627  1.2627  0.1643
  0.3615  0.3615  1.2343  1.2343  1.0174  1.0174  0.8795  0.8795  0.7587  0.7587
  1.0601  0.9027  0.9027  0.5265  0.8513  0.8513  0.8034  0.6702  0.6702  0.7089
  0.7089  0.6848  0.7274  0.7274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.19750824
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.32739999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85178871
  PAW double counting   =     10749.99496887   -10774.60383031
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.90691302
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87309827 eV

  energy without entropy =     -232.87309827  energy(sigma->0) =     -232.87309827


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




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


    POTLOK:  cpu time      0.2560: real time      0.2579
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      4.4631: real time      4.5027
 BZINTS: Fermi energy:   -5.586750;  120.000000 electrons
         Band energy:-0.156895E+04;  BLOECHL correction:   -0.006199
       DOS:  cpu time      0.0121: real time      0.0122
    CHARGE:  cpu time      0.4435: real time      0.4476
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time      5.2076: real time      5.2535

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.9668482E-05  (-0.2049392E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4223150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041641      0.000000     -2.957431 electrons x Angstroem
 Tr[quadrupol]     -2051.981865

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322490 eV
 added-field ion interaction         24.590972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79152E-03    rms(broyden)= 0.79152E-03
  rms(prec ) = 0.92536E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7219
 22.5110 22.5110 10.2546  6.6301  4.6263  3.6137  3.2542  2.5734  2.5734  1.9605
  1.9605  1.8613  1.7034  1.7034  0.0033  0.3384  0.3384  0.2472  0.9151  0.9151
  1.3942  1.0103  1.0103  1.1243  1.1243  1.1935  1.1935  0.6113  0.6113  0.9798
  0.9798  0.8122  0.8122  0.8639  0.8639  0.8435  0.8435  0.6995  0.6995  0.7122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.20132756
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.29106719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85171398
  PAW double counting   =     10749.99211390   -10774.60097236
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1568.94700306
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87310794 eV

  energy without entropy =     -232.87310794  energy(sigma->0) =     -232.87310794


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




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


    POTLOK:  cpu time      0.2563: real time      0.2580
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      4.7052: real time      4.7468
 BZINTS: Fermi energy:   -5.587309;  120.000000 electrons
         Band energy:-0.156901E+04;  BLOECHL correction:   -0.006198
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      0.4390: real time      0.4428
    MIXING:  cpu time      0.0287: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      5.4437: real time      5.4911

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1881186E-04  (-0.1688355E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4223967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041954      0.000000     -2.958320 electrons x Angstroem
 Tr[quadrupol]     -2051.967951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322684 eV
 added-field ion interaction         24.598363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37781E-03    rms(broyden)= 0.37781E-03
  rms(prec ) = 0.44011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8154
 24.1035 24.1035 10.3038  6.6267  5.7776  4.6351  2.7820  2.7820  2.3778  1.9414
  1.9414  1.7543  1.7543  1.8141  1.8141  0.0032  1.4226  1.4226  1.0529  1.0529
  0.3640  0.3640  0.2530  1.1163  1.1163  0.9761  0.9761  0.6251  0.6251  0.5879
  0.5879  0.9081  0.9081  0.8238  0.8238  0.7436  0.7436  0.8495  0.8495  0.8612
  0.8612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.20852423
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.23124793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85159552
  PAW double counting   =     10749.98922839   -10774.59808260
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1569.01392359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87312675 eV

  energy without entropy =     -232.87312675  energy(sigma->0) =     -232.87312675


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




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


    POTLOK:  cpu time      0.2567: real time      0.2585
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      4.9194: real time      4.9700
 BZINTS: Fermi energy:   -5.587551;  120.000000 electrons
         Band energy:-0.156905E+04;  BLOECHL correction:   -0.006197
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.4415: real time      0.4458
    MIXING:  cpu time      0.0292: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      5.6617: real time      5.7188

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.6104456E-05  (-0.4013136E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4223849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042053      0.000000     -2.958601 electrons x Angstroem
 Tr[quadrupol]     -2051.961211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322745 eV
 added-field ion interaction         24.600701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45295E-03    rms(broyden)= 0.45295E-03
  rms(prec ) = 0.52401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9474
 28.5791 24.1264 10.3065  7.1179  7.1179  4.6628  2.9230  2.9230  2.2683  2.2683
  2.2295  1.9406  1.9406  0.0030  1.6488  1.6488  0.3551  0.3551  0.2493  0.9319
  0.9319  1.3885  1.0703  1.0703  1.2552  1.2552  1.1272  1.1272  1.0719  0.5847
  0.5847  0.8795  0.8795  0.7879  0.7879  0.6325  0.8459  0.8100  0.8100  0.8111
  0.7410  0.7410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21080138
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.20210417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85155531
  PAW double counting   =     10749.99052379   -10774.59937642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1569.04531198
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87313286 eV

  energy without entropy =     -232.87313286  energy(sigma->0) =     -232.87313286


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




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


    POTLOK:  cpu time      0.2584: real time      0.2601
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time      4.6539: real time      4.6967
 BZINTS: Fermi energy:   -5.587819;  120.000000 electrons
         Band energy:-0.156908E+04;  BLOECHL correction:   -0.006197
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      0.4428: real time      0.4465
    MIXING:  cpu time      0.0289: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      5.3992: real time      5.4480

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.3671266E-05  (-0.1464965E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4224664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042110      0.000000     -2.958763 electrons x Angstroem
 Tr[quadrupol]     -2051.952878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322780 eV
 added-field ion interaction         24.602042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17498E-04    rms(broyden)= 0.17437E-04
  rms(prec ) = 0.27190E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0250
 33.5632 22.2828 10.4098  8.6939  6.7102  4.9205  3.1597  2.8129  2.4328  2.4328
  2.0754  1.9450  1.9450  1.6663  1.6663  0.0030  0.3679  0.3679  0.2427  0.9230
  0.9230  1.4698  1.2921  1.2921  1.0798  1.0798  1.1340  1.1340  1.2355  0.5412
  0.5412  0.8897  0.8897  0.9976  0.7821  0.7821  0.8131  0.8131  0.8108  0.8108
  0.6851  0.7293  0.7293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21210675
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.16917216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85154936
  PAW double counting   =     10749.99483159   -10774.60368405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1569.07954725
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87313653 eV

  energy without entropy =     -232.87313653  energy(sigma->0) =     -232.87313653


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




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


    POTLOK:  cpu time      0.2560: real time      0.2601
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      4.7427: real time      4.7883
 BZINTS: Fermi energy:   -5.587907;  120.000000 electrons
         Band energy:-0.156909E+04;  BLOECHL correction:   -0.006196
       DOS:  cpu time      0.0124: real time      0.0125
    --------------------------------------------
      LOOP:  cpu time      5.0138: real time      5.0636

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.9217329E-06  (-0.7439363E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4224664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042122      0.000000     -2.958795 electrons x Angstroem
 Tr[quadrupol]     -2051.949829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322787 eV
 added-field ion interaction         24.602311 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21236885
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.15760883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85155804
  PAW double counting   =     10749.99603249   -10774.60488588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1569.09138134
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87313745 eV

  energy without entropy =     -232.87313745  energy(sigma->0) =     -232.87313745


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




 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 -62.2876       2 -60.9858       3 -57.6037       4 -58.3753       5 -58.7850
       6 -59.7249       7 -63.3207       8 -64.1942       9 -61.9552      10 -63.5676
      11 -57.3155      12 -57.1868      13 -43.5995      14 -46.7086      15 -45.7872
      16 -42.2607      17 -47.0206      18 -48.0955      19 -43.2030      20 -48.5838
      21 -41.5291      22 -47.9461      23 -44.5592      24 -41.8677      25 -77.1096
      26 -75.4476      27 -71.9431      28 -75.7977      29 -77.7291      30 -73.3231
      31 -70.7520      32 -72.3617      33 -70.8425      34 -71.1802      35 -74.4711
      36 -76.8237
 
 
 
 E-fermi :  -5.5879     XC(G=0):  -1.5531     alpha+bet : -0.6390

 Fermi energy:        -5.5879069304

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8804      2.00000
      2     -26.2255      2.00000
      3     -25.9337      2.00000
      4     -24.8881      2.00000
      5     -24.5484      2.00000
      6     -23.5541      2.00000
      7     -22.4545      2.00000
      8     -21.4941      2.00000
      9     -21.0542      2.00000
     10     -20.2632      2.00000
     11     -19.9297      2.00000
     12     -19.8182      2.00000
     13     -18.7449      2.00000
     14     -18.2111      2.00000
     15     -18.0280      2.00000
     16     -17.0780      2.00000
     17     -16.7914      2.00000
     18     -15.8438      2.00000
     19     -15.0463      2.00000
     20     -14.1159      2.00000
     21     -13.7409      2.00000
     22     -12.8815      2.00000
     23     -12.8684      2.00000
     24     -12.7755      2.00000
     25     -12.6322      2.00000
     26     -12.3830      2.00000
     27     -12.1977      2.00000
     28     -12.1740      2.00000
     29     -11.9921      2.00000
     30     -11.8749      2.00000
     31     -11.8746      2.00000
     32     -11.8605      2.00000
     33     -11.5329      2.00000
     34     -10.8239      2.00000
     35     -10.8142      2.00000
     36     -10.5089      2.00000
     37     -10.4757      2.00000
     38     -10.4736      2.00000
     39     -10.1577      2.00000
     40      -9.4838      2.00000
     41      -9.4627      2.00000
     42      -9.3425      2.00000
     43      -8.4259      2.00000
     44      -8.4148      2.00000
     45      -8.2111      2.00000
     46      -7.4632      2.00000
     47      -7.4377      2.00000
     48      -7.3132      2.00000
     49      -7.0453      2.00000
     50      -6.9999      2.00000
     51      -6.8903      2.00000
     52      -6.3109      2.00000
     53      -6.1984      2.00000
     54      -6.1130      2.00000
     55      -5.7736      2.00000
     56      -5.6964      2.00000
     57      -5.6571      2.00000
     58      -5.6486      2.00000
     59      -5.6224      2.00000
     60      -5.6038      2.00000
     61      -5.5976      0.73377
     62      -5.4760      0.00000
     63      -4.9180      0.00000
     64      -4.7769      0.00000
     65      -4.5514      0.00000
     66      -4.3557      0.00000
     67      -4.2650      0.00000
     68      -4.1709      0.00000
     69      -4.1286      0.00000
     70      -4.0042      0.00000
     71      -3.8269      0.00000
     72      -3.6145      0.00000
     73      -3.4849      0.00000
     74      -3.3947      0.00000
     75      -3.3141      0.00000
     76      -3.1633      0.00000
     77      -3.1008      0.00000
     78      -2.9893      0.00000
     79      -2.9139      0.00000
     80      -2.8226      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8804      2.00000
      2     -26.2255      2.00000
      3     -25.9337      2.00000
      4     -24.8881      2.00000
      5     -24.5484      2.00000
      6     -23.5541      2.00000
      7     -22.4545      2.00000
      8     -21.4941      2.00000
      9     -21.0542      2.00000
     10     -20.2632      2.00000
     11     -19.9297      2.00000
     12     -19.8182      2.00000
     13     -18.7449      2.00000
     14     -18.2111      2.00000
     15     -18.0280      2.00000
     16     -17.0780      2.00000
     17     -16.7914      2.00000
     18     -15.8438      2.00000
     19     -15.0463      2.00000
     20     -14.1159      2.00000
     21     -13.7409      2.00000
     22     -12.8815      2.00000
     23     -12.8683      2.00000
     24     -12.7755      2.00000
     25     -12.6322      2.00000
     26     -12.3831      2.00000
     27     -12.1978      2.00000
     28     -12.1740      2.00000
     29     -11.9921      2.00000
     30     -11.8752      2.00000
     31     -11.8746      2.00000
     32     -11.8601      2.00000
     33     -11.5329      2.00000
     34     -10.8239      2.00000
     35     -10.8142      2.00000
     36     -10.5083      2.00000
     37     -10.4757      2.00000
     38     -10.4742      2.00000
     39     -10.1577      2.00000
     40      -9.4838      2.00000
     41      -9.4627      2.00000
     42      -9.3425      2.00000
     43      -8.4259      2.00000
     44      -8.4148      2.00000
     45      -8.2111      2.00000
     46      -7.4632      2.00000
     47      -7.4377      2.00000
     48      -7.3132      2.00000
     49      -7.0453      2.00000
     50      -6.9999      2.00000
     51      -6.8903      2.00000
     52      -6.3109      2.00000
     53      -6.1984      2.00000
     54      -6.1129      2.00000
     55      -5.7737      2.00000
     56      -5.6964      2.00000
     57      -5.6571      2.00000
     58      -5.6486      2.00000
     59      -5.6224      2.00000
     60      -5.6014      2.00000
     61      -5.5976      0.71406
     62      -5.4619      0.00000
     63      -4.9829      0.00000
     64      -4.7769      0.00000
     65      -4.5047      0.00000
     66      -4.3617      0.00000
     67      -4.2601      0.00000
     68      -4.1386      0.00000
     69      -4.1287      0.00000
     70      -3.9440      0.00000
     71      -3.8269      0.00000
     72      -3.7235      0.00000
     73      -3.5528      0.00000
     74      -3.4308      0.00000
     75      -3.3072      0.00000
     76      -3.1765      0.00000
     77      -3.0511      0.00000
     78      -2.9260      0.00000
     79      -2.8910      0.00000
     80      -2.8208      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8804      2.00000
      2     -26.2255      2.00000
      3     -25.9337      2.00000
      4     -24.8881      2.00000
      5     -24.5484      2.00000
      6     -23.5541      2.00000
      7     -22.4545      2.00000
      8     -21.4941      2.00000
      9     -21.0542      2.00000
     10     -20.2632      2.00000
     11     -19.9297      2.00000
     12     -19.8182      2.00000
     13     -18.7449      2.00000
     14     -18.2111      2.00000
     15     -18.0280      2.00000
     16     -17.0780      2.00000
     17     -16.7914      2.00000
     18     -15.8438      2.00000
     19     -15.0464      2.00000
     20     -14.1159      2.00000
     21     -13.7410      2.00000
     22     -12.8815      2.00000
     23     -12.8682      2.00000
     24     -12.7755      2.00000
     25     -12.6322      2.00000
     26     -12.3832      2.00000
     27     -12.1979      2.00000
     28     -12.1740      2.00000
     29     -11.9920      2.00000
     30     -11.8756      2.00000
     31     -11.8744      2.00000
     32     -11.8595      2.00000
     33     -11.5330      2.00000
     34     -10.8239      2.00000
     35     -10.8142      2.00000
     36     -10.5074      2.00000
     37     -10.4757      2.00000
     38     -10.4750      2.00000
     39     -10.1578      2.00000
     40      -9.4838      2.00000
     41      -9.4626      2.00000
     42      -9.3425      2.00000
     43      -8.4259      2.00000
     44      -8.4148      2.00000
     45      -8.2111      2.00000
     46      -7.4632      2.00000
     47      -7.4376      2.00000
     48      -7.3132      2.00000
     49      -7.0454      2.00000
     50      -6.9998      2.00000
     51      -6.8904      2.00000
     52      -6.3108      2.00000
     53      -6.1984      2.00000
     54      -6.1128      2.00000
     55      -5.7738      2.00000
     56      -5.6965      2.00000
     57      -5.6571      2.00000
     58      -5.6485      2.00000
     59      -5.6224      2.00000
     60      -5.5981      2.00000
     61      -5.5975      0.67674
     62      -5.4328      0.00000
     63      -5.0734      0.00000
     64      -4.7768      0.00000
     65      -4.4573      0.00000
     66      -4.3591      0.00000
     67      -4.2461      0.00000
     68      -4.1288      0.00000
     69      -4.0476      0.00000
     70      -3.9327      0.00000
     71      -3.8267      0.00000
     72      -3.8093      0.00000
     73      -3.6455      0.00000
     74      -3.4538      0.00000
     75      -3.3091      0.00000
     76      -3.1657      0.00000
     77      -3.0744      0.00000
     78      -2.9999      0.00000
     79      -2.8523      0.00000
     80      -2.8207      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8782      2.00000
      2     -26.2236      2.00000
      3     -25.9321      2.00000
      4     -24.8865      2.00000
      5     -24.5469      2.00000
      6     -23.5527      2.00000
      7     -22.4527      2.00000
      8     -21.4923      2.00000
      9     -21.0526      2.00000
     10     -20.2613      2.00000
     11     -19.9298      2.00000
     12     -19.8173      2.00000
     13     -18.7401      2.00000
     14     -18.2062      2.00000
     15     -18.0246      2.00000
     16     -17.0744      2.00000
     17     -16.7894      2.00000
     18     -15.8416      2.00000
     19     -15.0466      2.00000
     20     -14.1167      2.00000
     21     -13.7422      2.00000
     22     -12.9145      2.00000
     23     -12.8966      2.00000
     24     -12.7767      2.00000
     25     -12.6353      2.00000
     26     -12.3861      2.00000
     27     -12.2241      2.00000
     28     -12.1901      2.00000
     29     -11.9921      2.00000
     30     -11.8963      2.00000
     31     -11.8856      2.00000
     32     -11.8632      2.00000
     33     -11.5337      2.00000
     34     -10.8417      2.00000
     35     -10.8239      2.00000
     36     -10.5112      2.00000
     37     -10.4911      2.00000
     38     -10.4817      2.00000
     39     -10.1604      2.00000
     40      -9.4898      2.00000
     41      -9.4776      2.00000
     42      -9.3476      2.00000
     43      -8.4467      2.00000
     44      -8.4295      2.00000
     45      -8.2200      2.00000
     46      -7.4788      2.00000
     47      -7.4556      2.00000
     48      -7.3203      2.00000
     49      -7.0721      2.00000
     50      -7.0108      2.00000
     51      -6.8869      2.00000
     52      -6.3294      2.00000
     53      -6.1988      2.00000
     54      -6.1185      2.00000
     55      -5.7781      2.00000
     56      -5.6965      2.00000
     57      -5.6646      2.00000
     58      -5.6445      2.00000
     59      -5.6201      2.00000
     60      -5.5941      2.07554
     61      -5.5126     -0.14439
     62      -5.3606      0.00000
     63      -4.9596      0.00000
     64      -4.7479      0.00000
     65      -4.5006      0.00000
     66      -4.3749      0.00000
     67      -4.1203      0.00000
     68      -4.0821      0.00000
     69      -4.0125      0.00000
     70      -3.8188      0.00000
     71      -3.7123      0.00000
     72      -3.3379      0.00000
     73      -3.2503      0.00000
     74      -3.1882      0.00000
     75      -3.1347      0.00000
     76      -3.0712      0.00000
     77      -2.9333      0.00000
     78      -2.8704      0.00000
     79      -2.8008      0.00000
     80      -2.7259      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8782      2.00000
      2     -26.2236      2.00000
      3     -25.9321      2.00000
      4     -24.8865      2.00000
      5     -24.5469      2.00000
      6     -23.5527      2.00000
      7     -22.4527      2.00000
      8     -21.4923      2.00000
      9     -21.0526      2.00000
     10     -20.2613      2.00000
     11     -19.9298      2.00000
     12     -19.8173      2.00000
     13     -18.7401      2.00000
     14     -18.2062      2.00000
     15     -18.0246      2.00000
     16     -17.0744      2.00000
     17     -16.7894      2.00000
     18     -15.8416      2.00000
     19     -15.0466      2.00000
     20     -14.1167      2.00000
     21     -13.7422      2.00000
     22     -12.9145      2.00000
     23     -12.8966      2.00000
     24     -12.7767      2.00000
     25     -12.6353      2.00000
     26     -12.3862      2.00000
     27     -12.2240      2.00000
     28     -12.1898      2.00000
     29     -11.9921      2.00000
     30     -11.8966      2.00000
     31     -11.8859      2.00000
     32     -11.8629      2.00000
     33     -11.5337      2.00000
     34     -10.8415      2.00000
     35     -10.8238      2.00000
     36     -10.5104      2.00000
     37     -10.4919      2.00000
     38     -10.4819      2.00000
     39     -10.1604      2.00000
     40      -9.4897      2.00000
     41      -9.4775      2.00000
     42      -9.3476      2.00000
     43      -8.4467      2.00000
     44      -8.4296      2.00000
     45      -8.2199      2.00000
     46      -7.4788      2.00000
     47      -7.4555      2.00000
     48      -7.3204      2.00000
     49      -7.0720      2.00000
     50      -7.0110      2.00000
     51      -6.8870      2.00000
     52      -6.3294      2.00000
     53      -6.1988      2.00000
     54      -6.1184      2.00000
     55      -5.7790      2.00000
     56      -5.6965      2.00000
     57      -5.6645      2.00000
     58      -5.6445      2.00000
     59      -5.6193      2.00000
     60      -5.5944      2.03783
     61      -5.5053     -0.14782
     62      -5.3614      0.00000
     63      -4.9690      0.00000
     64      -4.7752      0.00000
     65      -4.4749      0.00000
     66      -4.3684      0.00000
     67      -4.1486      0.00000
     68      -4.0927      0.00000
     69      -3.9759      0.00000
     70      -3.7762      0.00000
     71      -3.6626      0.00000
     72      -3.4579      0.00000
     73      -3.3136      0.00000
     74      -3.2000      0.00000
     75      -3.1484      0.00000
     76      -3.0612      0.00000
     77      -2.9632      0.00000
     78      -2.8656      0.00000
     79      -2.7338      0.00000
     80      -2.6628      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8782      2.00000
      2     -26.2236      2.00000
      3     -25.9321      2.00000
      4     -24.8865      2.00000
      5     -24.5469      2.00000
      6     -23.5527      2.00000
      7     -22.4527      2.00000
      8     -21.4923      2.00000
      9     -21.0526      2.00000
     10     -20.2613      2.00000
     11     -19.9298      2.00000
     12     -19.8173      2.00000
     13     -18.7401      2.00000
     14     -18.2062      2.00000
     15     -18.0246      2.00000
     16     -17.0744      2.00000
     17     -16.7894      2.00000
     18     -15.8416      2.00000
     19     -15.0466      2.00000
     20     -14.1167      2.00000
     21     -13.7423      2.00000
     22     -12.9145      2.00000
     23     -12.8966      2.00000
     24     -12.7766      2.00000
     25     -12.6354      2.00000
     26     -12.3863      2.00000
     27     -12.2238      2.00000
     28     -12.1892      2.00000
     29     -11.9922      2.00000
     30     -11.8970      2.00000
     31     -11.8863      2.00000
     32     -11.8626      2.00000
     33     -11.5338      2.00000
     34     -10.8412      2.00000
     35     -10.8236      2.00000
     36     -10.5091      2.00000
     37     -10.4933      2.00000
     38     -10.4823      2.00000
     39     -10.1604      2.00000
     40      -9.4897      2.00000
     41      -9.4774      2.00000
     42      -9.3476      2.00000
     43      -8.4469      2.00000
     44      -8.4297      2.00000
     45      -8.2199      2.00000
     46      -7.4787      2.00000
     47      -7.4552      2.00000
     48      -7.3205      2.00000
     49      -7.0719      2.00000
     50      -7.0112      2.00000
     51      -6.8872      2.00000
     52      -6.3292      2.00000
     53      -6.1986      2.00000
     54      -6.1181      2.00000
     55      -5.7804      2.00000
     56      -5.6965      2.00000
     57      -5.6644      2.00000
     58      -5.6444      2.00000
     59      -5.6180      2.00000
     60      -5.5947      2.00000
     61      -5.4922     -0.15186
     62      -5.3631      0.00000
     63      -4.9886      0.00000
     64      -4.8039      0.00000
     65      -4.4488      0.00000
     66      -4.3560      0.00000
     67      -4.1871      0.00000
     68      -4.0934      0.00000
     69      -3.8973      0.00000
     70      -3.7205      0.00000
     71      -3.6441      0.00000
     72      -3.5397      0.00000
     73      -3.3905      0.00000
     74      -3.3089      0.00000
     75      -3.0974      0.00000
     76      -3.0509      0.00000
     77      -2.9396      0.00000
     78      -2.8652      0.00000
     79      -2.8242      0.00000
     80      -2.7136      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.8747      2.00000
      2     -26.2205      2.00000
      3     -25.9294      2.00000
      4     -24.8839      2.00000
      5     -24.5446      2.00000
      6     -23.5504      2.00000
      7     -22.4499      2.00000
      8     -21.4895      2.00000
      9     -21.0500      2.00000
     10     -20.2582      2.00000
     11     -19.9299      2.00000
     12     -19.8158      2.00000
     13     -18.7322      2.00000
     14     -18.1983      2.00000
     15     -18.0193      2.00000
     16     -17.0688      2.00000
     17     -16.7861      2.00000
     18     -15.8380      2.00000
     19     -15.0475      2.00000
     20     -14.1177      2.00000
     21     -13.7446      2.00000
     22     -12.9646      2.00000
     23     -12.9430      2.00000
     24     -12.7777      2.00000
     25     -12.6402      2.00000
     26     -12.3944      2.00000
     27     -12.2620      2.00000
     28     -12.2184      2.00000
     29     -11.9925      2.00000
     30     -11.9311      2.00000
     31     -11.9015      2.00000
     32     -11.8666      2.00000
     33     -11.5354      2.00000
     34     -10.8599      2.00000
     35     -10.8498      2.00000
     36     -10.5228      2.00000
     37     -10.5112      2.00000
     38     -10.4922      2.00000
     39     -10.1647      2.00000
     40      -9.5049      2.00000
     41      -9.4963      2.00000
     42      -9.3560      2.00000
     43      -8.4815      2.00000
     44      -8.4512      2.00000
     45      -8.2354      2.00000
     46      -7.5004      2.00000
     47      -7.4877      2.00000
     48      -7.3327      2.00000
     49      -7.1172      2.00000
     50      -7.0245      2.00000
     51      -6.8826      2.00000
     52      -6.3534      2.00000
     53      -6.2051      2.00000
     54      -6.1241      2.00000
     55      -5.7867      2.00000
     56      -5.6922      2.00000
     57      -5.6778      2.00000
     58      -5.6361      2.00000
     59      -5.6246      2.00000
     60      -5.5878      0.96953
     61      -5.5602      0.00000
     62      -5.1313      0.00000
     63      -4.8678      0.00000
     64      -4.5575      0.00000
     65      -4.4538      0.00000
     66      -4.2753      0.00000
     67      -4.0929      0.00000
     68      -3.6178      0.00000
     69      -3.5292      0.00000
     70      -3.4281      0.00000
     71      -3.2793      0.00000
     72      -3.0778      0.00000
     73      -2.9830      0.00000
     74      -2.8948      0.00000
     75      -2.8683      0.00000
     76      -2.7103      0.00000
     77      -2.6080      0.00000
     78      -2.5264      0.00000
     79      -2.3863      0.00000
     80      -2.3662      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.8747      2.00000
      2     -26.2205      2.00000
      3     -25.9294      2.00000
      4     -24.8839      2.00000
      5     -24.5446      2.00000
      6     -23.5504      2.00000
      7     -22.4499      2.00000
      8     -21.4895      2.00000
      9     -21.0500      2.00000
     10     -20.2582      2.00000
     11     -19.9299      2.00000
     12     -19.8158      2.00000
     13     -18.7322      2.00000
     14     -18.1983      2.00000
     15     -18.0193      2.00000
     16     -17.0688      2.00000
     17     -16.7861      2.00000
     18     -15.8380      2.00000
     19     -15.0475      2.00000
     20     -14.1177      2.00000
     21     -13.7446      2.00000
     22     -12.9646      2.00000
     23     -12.9431      2.00000
     24     -12.7780      2.00000
     25     -12.6400      2.00000
     26     -12.3944      2.00000
     27     -12.2621      2.00000
     28     -12.2166      2.00000
     29     -11.9924      2.00000
     30     -11.9312      2.00000
     31     -11.9034      2.00000
     32     -11.8664      2.00000
     33     -11.5354      2.00000
     34     -10.8595      2.00000
     35     -10.8494      2.00000
     36     -10.5232      2.00000
     37     -10.5114      2.00000
     38     -10.4925      2.00000
     39     -10.1647      2.00000
     40      -9.5046      2.00000
     41      -9.4963      2.00000
     42      -9.3560      2.00000
     43      -8.4816      2.00000
     44      -8.4513      2.00000
     45      -8.2353      2.00000
     46      -7.5004      2.00000
     47      -7.4873      2.00000
     48      -7.3327      2.00000
     49      -7.1171      2.00000
     50      -7.0252      2.00000
     51      -6.8827      2.00000
     52      -6.3531      2.00000
     53      -6.2046      2.00000
     54      -6.1239      2.00000
     55      -5.7889      2.00000
     56      -5.6922      2.00000
     57      -5.6778      2.00000
     58      -5.6363      2.00000
     59      -5.6226      2.00000
     60      -5.5880      1.93266
     61      -5.5596      0.00000
     62      -5.1323      0.00000
     63      -4.8721      0.00000
     64      -4.5572      0.00000
     65      -4.4506      0.00000
     66      -4.2618      0.00000
     67      -4.0937      0.00000
     68      -3.6859      0.00000
     69      -3.5086      0.00000
     70      -3.3980      0.00000
     71      -3.2575      0.00000
     72      -3.0583      0.00000
     73      -2.9966      0.00000
     74      -2.8740      0.00000
     75      -2.8465      0.00000
     76      -2.7204      0.00000
     77      -2.6773      0.00000
     78      -2.5785      0.00000
     79      -2.4222      0.00000
     80      -2.3542      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.8747      2.00000
      2     -26.2205      2.00000
      3     -25.9294      2.00000
      4     -24.8839      2.00000
      5     -24.5446      2.00000
      6     -23.5504      2.00000
      7     -22.4499      2.00000
      8     -21.4895      2.00000
      9     -21.0500      2.00000
     10     -20.2582      2.00000
     11     -19.9299      2.00000
     12     -19.8158      2.00000
     13     -18.7322      2.00000
     14     -18.1983      2.00000
     15     -18.0193      2.00000
     16     -17.0688      2.00000
     17     -16.7861      2.00000
     18     -15.8380      2.00000
     19     -15.0475      2.00000
     20     -14.1177      2.00000
     21     -13.7446      2.00000
     22     -12.9647      2.00000
     23     -12.9433      2.00000
     24     -12.7785      2.00000
     25     -12.6398      2.00000
     26     -12.3944      2.00000
     27     -12.2623      2.00000
     28     -12.2137      2.00000
     29     -11.9922      2.00000
     30     -11.9314      2.00000
     31     -11.9064      2.00000
     32     -11.8660      2.00000
     33     -11.5354      2.00000
     34     -10.8587      2.00000
     35     -10.8486      2.00000
     36     -10.5240      2.00000
     37     -10.5117      2.00000
     38     -10.4929      2.00000
     39     -10.1647      2.00000
     40      -9.5041      2.00000
     41      -9.4963      2.00000
     42      -9.3560      2.00000
     43      -8.4818      2.00000
     44      -8.4515      2.00000
     45      -8.2352      2.00000
     46      -7.5003      2.00000
     47      -7.4866      2.00000
     48      -7.3327      2.00000
     49      -7.1168      2.00000
     50      -7.0263      2.00000
     51      -6.8828      2.00000
     52      -6.3527      2.00000
     53      -6.2039      2.00000
     54      -6.1237      2.00000
     55      -5.7925      2.00000
     56      -5.6922      2.00000
     57      -5.6777      2.00000
     58      -5.6364      2.00000
     59      -5.6194      2.00000
     60      -5.5883      2.00000
     61      -5.5586      0.00000
     62      -5.1340      0.00000
     63      -4.8788      0.00000
     64      -4.5568      0.00000
     65      -4.4453      0.00000
     66      -4.2376      0.00000
     67      -4.0960      0.00000
     68      -3.7582      0.00000
     69      -3.5124      0.00000
     70      -3.3347      0.00000
     71      -3.2290      0.00000
     72      -3.0248      0.00000
     73      -3.0035      0.00000
     74      -2.8884      0.00000
     75      -2.8420      0.00000
     76      -2.7627      0.00000
     77      -2.6791      0.00000
     78      -2.6090      0.00000
     79      -2.5432      0.00000
     80      -2.3204      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
 10.476  13.938  -0.000  -0.000   0.000   0.000   0.006  -0.003
 13.938  18.542  -0.000  -0.001   0.000   0.000   0.008  -0.004
 -0.000  -0.000  -4.551  -0.000  -0.000   8.901   0.000   0.000
 -0.000  -0.001  -0.000  -4.584   0.011   0.000   8.953  -0.018
  0.000   0.000  -0.000   0.011  -4.555   0.000  -0.018   8.907
  0.000   0.000   8.901   0.000   0.000 -19.556  -0.000  -0.000
  0.006   0.008   0.000   8.953  -0.018  -0.000 -19.637   0.028
 -0.003  -0.004   0.000  -0.018   8.907  -0.000   0.028 -19.566
 total augmentation occupancy for first ion, spin component:            1
  8.773  -3.981   0.000  -1.102   0.414   0.000  -0.206   0.077
 -3.981   1.928   0.000   0.655  -0.249   0.000   0.124  -0.046
  0.000   0.000   1.261   0.000   0.000   0.076   0.000   0.000
 -1.102   0.655   0.000   2.177  -0.324   0.000   0.230  -0.054
  0.414  -0.249   0.000  -0.324   1.375   0.000  -0.054   0.095
  0.000   0.000   0.076   0.000   0.000   0.005   0.000   0.000
 -0.206   0.124   0.000   0.230  -0.054   0.000   0.028  -0.008
  0.077  -0.046   0.000  -0.054   0.095   0.000  -0.008   0.007


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


    CHARGE:  cpu time      0.4496: real time      0.4538
    FORLOC:  cpu time      0.0649: real time      0.0654
    FORNL :  cpu time      3.4495: real time      3.4735
    STRESS:  cpu time      4.5479: real time      4.5915
    FORCOR:  cpu time      0.2900: real time      0.2922
    FORHAR:  cpu time      0.1171: real time      0.1179
    MIXING:  cpu time      0.0274: real time      0.0278
    OFIELD:  cpu time      0.0002: real time      0.0008

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

         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)   -1.80208

 E6    (eV) :    -1.3349
 E8    (eV) :    -0.4672
 % E8        : 25.93
    FORVDW:  cpu time      0.0695: real time      0.0702

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    20.93285    20.93285    20.93285
  Ewald   60180.79305 60313.19767-60652.35512    -0.00000    -0.00000 -1097.95718
  Hartree 61858.07417 62220.39206-60036.64089     0.00000    -0.00000  -301.22024
  E(xc)    -466.22450  -467.89517  -453.19974     0.00000    -0.00000    -5.28248
  Local  ************************119569.78438     0.00000     0.00000  1269.75298
  n-local  -170.84251  -164.00498  -221.92478     0.01662     0.00522    20.87250
  augment     5.87572     5.85647     6.15760    -0.00000    -0.00000    -0.18519
  Kinetic  2056.52550  2097.53803  1772.56135    -0.06811    -0.02055   111.50005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.31022    -2.31754    -1.54974     0.00000    -0.00000    -0.08589
  -------------------------------------------------------------------------------------
  Total       2.42819     1.97529     3.76590     0.00000     0.00000    -2.60546
  in kB       1.27023     1.03331     1.97002     0.00000     0.00000    -1.36297
  external pressure =        1.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3062.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  length of vectors
    12.781819049  4.756604528 53.408819673     0.082947006  0.210234001  0.019850909


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.243E+02 0.207E-12 -.413E+03   -.254E+02 0.329E-15 0.416E+03   0.995E+00 0.000E+00 -.189E+01   -.255E-03 -.213E-13 -.698E-02
   0.711E+02 0.429E-12 -.229E+03   -.720E+02 -.150E-14 0.232E+03   0.825E+00 0.000E+00 -.181E+01   -.678E-04 -.240E-13 -.862E-02
   0.874E+02 -.663E-13 0.175E+03   -.887E+02 -.136E-14 -.171E+03   0.133E+01 0.000E+00 -.325E+01   0.235E-02 -.360E-14 -.749E-02
   0.497E+02 0.753E-12 0.215E+02   -.511E+02 0.120E-14 -.180E+02   0.128E+01 0.000E+00 -.255E+01   -.844E-04 -.364E-13 -.654E-02
   0.425E+02 0.119E-12 -.989E+01   -.436E+02 0.251E-14 0.135E+02   0.111E+01 0.000E+00 -.267E+01   -.130E-03 -.703E-14 -.961E-02
   0.241E+02 0.171E-13 -.166E+03   -.252E+02 -.179E-14 0.169E+03   0.112E+01 0.000E+00 -.260E+01   0.106E-03 -.112E-13 -.838E-02
   -.526E+01 -.242E-11 -.543E+03   0.418E+01 0.153E-14 0.546E+03   0.103E+01 0.000E+00 -.225E+01   0.136E-02 -.147E-13 -.641E-02
   0.560E+02 0.104E-12 -.647E+03   -.568E+02 -.524E-15 0.651E+03   0.859E+00 0.000E+00 -.314E+01   0.176E-02 -.178E-13 -.548E-02
   0.634E+02 0.267E-12 -.378E+03   -.642E+02 -.196E-14 0.380E+03   0.789E+00 0.000E+00 -.195E+01   0.269E-03 -.336E-13 -.942E-02
   0.937E+02 -.987E-13 -.558E+03   -.949E+02 0.173E-15 0.562E+03   0.111E+01 0.000E+00 -.265E+01   -.135E-02 -.333E-13 -.836E-02
   0.472E+02 0.523E-12 0.312E+03   -.490E+02 -.173E-14 -.307E+03   0.138E+01 0.000E+00 -.393E+01   0.295E-02 -.163E-14 -.111E-01
   0.682E+01 0.503E-12 0.194E+03   -.833E+01 -.268E-14 -.190E+03   0.140E+01 0.000E+00 -.298E+01   -.587E-03 -.255E-13 -.908E-02
   0.139E+02 0.239E-13 -.393E+02   -.156E+02 0.155E-15 0.439E+02   0.197E+01 0.000E+00 -.550E+01   -.688E-05 0.419E-15 -.245E-02
   0.229E+02 0.131E-12 -.137E+03   -.246E+02 -.680E-16 0.141E+03   0.194E+01 0.000E+00 -.545E+01   0.508E-04 -.721E-14 -.219E-02
   0.213E+02 -.418E-13 -.104E+03   -.230E+02 -.437E-15 0.109E+03   0.196E+01 0.000E+00 -.543E+01   -.181E-03 -.302E-14 -.203E-02
   0.181E+02 -.105E-13 0.870E+01   -.199E+02 0.435E-15 -.408E+01   0.201E+01 0.000E+00 -.552E+01   0.304E-03 0.132E-14 -.190E-02
   0.389E+01 0.120E-13 -.143E+03   -.567E+01 0.143E-15 0.147E+03   0.198E+01 0.000E+00 -.546E+01   -.612E-04 -.390E-14 -.160E-02
   0.264E+02 -.179E-13 -.166E+03   -.281E+02 -.488E-15 0.171E+03   0.194E+01 0.000E+00 -.553E+01   -.613E-03 -.546E-14 -.150E-02
   0.787E+01 -.417E-12 -.334E+02   -.965E+01 -.159E-15 0.379E+02   0.200E+01 0.000E+00 -.548E+01   -.125E-04 -.479E-14 -.177E-02
   0.190E+02 -.359E-13 -.180E+03   -.209E+02 -.168E-15 0.185E+03   0.197E+01 0.000E+00 -.555E+01   0.411E-03 -.223E-14 -.494E-03
   0.141E+02 0.881E-13 0.491E+02   -.158E+02 -.451E-15 -.442E+02   0.202E+01 0.000E+00 -.560E+01   0.760E-03 0.184E-14 -.327E-02
   0.666E+00 0.657E-13 -.167E+03   -.241E+01 -.372E-15 0.172E+03   0.197E+01 0.000E+00 -.550E+01   0.483E-03 -.219E-14 -.132E-02
   0.663E+01 0.120E-13 -.778E+02   -.836E+01 -.134E-15 0.825E+02   0.197E+01 0.000E+00 -.549E+01   0.236E-03 -.358E-14 -.223E-02
   0.494E+01 0.102E-12 0.136E+02   -.657E+01 -.214E-15 -.897E+01   0.198E+01 0.000E+00 -.552E+01   -.178E-04 -.258E-14 -.263E-02
   -.677E+00 0.836E-13 -.241E+03   0.145E+02 0.166E-14 0.202E+03   -.135E+02 0.000E+00 0.394E+02   -.758E-03 -.594E-14 -.117E-01
   -.459E+02 -.242E-12 0.185E+02   0.598E+02 0.754E-15 -.578E+02   -.136E+02 0.000E+00 0.397E+02   0.193E-03 -.447E-14 -.120E-01
   -.175E+02 0.184E-11 0.523E+03   0.313E+02 -.955E-15 -.564E+03   -.133E+02 0.000E+00 0.403E+02   0.381E-03 -.308E-13 -.692E-02
   -.469E+02 -.148E-13 -.203E+02   0.605E+02 -.613E-15 -.192E+02   -.132E+02 0.000E+00 0.399E+02   -.182E-04 -.319E-14 -.915E-02
   -.516E+02 0.149E-12 -.393E+03   0.653E+02 -.276E-15 0.354E+03   -.133E+02 0.000E+00 0.387E+02   0.238E-02 -.779E-14 -.101E-01
   -.803E+02 0.385E-15 0.298E+03   0.946E+02 -.172E-14 -.339E+03   -.138E+02 0.000E+00 0.408E+02   -.902E-03 0.313E-13 -.960E-02
   -.109E+03 -.168E-11 0.696E+03   0.123E+03 -.133E-14 -.736E+03   -.143E+02 0.000E+00 0.393E+02   -.484E-02 -.121E-13 -.278E-02
   -.738E+02 -.479E-13 0.481E+03   0.883E+02 0.269E-14 -.521E+03   -.140E+02 0.000E+00 0.403E+02   -.104E-02 0.147E-13 -.108E-01
   -.626E+02 0.491E-13 0.798E+03   0.772E+02 0.617E-15 -.840E+03   -.138E+02 0.000E+00 0.403E+02   -.232E-02 -.274E-15 0.648E-02
   0.155E+02 -.955E-13 0.680E+03   -.245E+01 0.557E-15 -.720E+03   -.126E+02 0.000E+00 0.392E+02   0.475E-02 0.673E-14 -.666E-02
   -.203E+02 0.984E-13 0.214E+03   0.339E+02 0.148E-14 -.253E+03   -.134E+02 0.000E+00 0.395E+02   0.885E-03 -.999E-14 -.116E-01
   -.957E+02 -.299E-12 -.216E+03   0.109E+03 0.586E-14 0.177E+03   -.132E+02 0.000E+00 0.397E+02   0.889E-03 0.406E-14 -.884E-02
 -----------------------------------------------------------------------------------------------
   0.132E+03 0.970E-13 -.376E+03   -.995E-13 0.117E-14 -.171E-12   -.125E+03 0.000E+00 0.379E+03   0.729E-02 -.279E-12 -.215E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -9.86549      0.00000     28.01013        -0.252115      0.000000      0.935808
     -7.26498      2.37830     26.67511        -0.257279      0.000000      0.829533
     -8.45486      0.00000     24.00506        -0.194149      0.000000      0.663997
      1.72645      2.37830     25.34008        -0.252706      0.000000      0.815873
     -4.66446      0.00000     25.34008        -0.259479      0.000000      0.868177
     -0.87407      0.00000     26.67511        -0.268048      0.000000      0.932311
      0.31582      2.37830     29.34515        -0.260927      0.000000      0.913534
     -2.28470      0.00000     30.68017        -0.215518      0.000000      1.153745
     -3.47458      2.37830     28.01013        -0.259852      0.000000      0.874581
     -6.07509      0.00000     29.34515        -0.338226      0.000000      0.886803
     -5.85435      2.37830     22.67004        -0.528978      0.000000      1.548300
     -2.06395      2.37830     24.00506        -0.328301      0.000000      0.835495
     -5.02737      0.00000     26.37046         0.108082      0.000000     -0.940600
     -3.83749      2.37830     29.04051         0.052777      0.000000     -0.791272
     -7.62789      2.37830     27.70548         0.035815      0.000000     -0.897197
     -8.81777      0.00000     25.03544        -0.003940      0.000000     -0.964796
    -10.22840      0.00000     29.04051        -0.018085      0.000000     -0.809311
     -6.43800      0.00000     30.37553         0.056263      0.000000     -0.590438
      1.36354      2.37830     26.37046         0.016156      0.000000     -0.995300
     -2.64761      0.00000     31.71055        -0.081898      0.000000     -0.558823
     -6.21726      2.37830     23.70042         0.043059      0.000000     -0.795555
     -0.04709      2.37830     30.37553         0.012414      0.000000     -0.758809
     -1.23698      0.00000     27.70548         0.041620      0.000000     -0.906897
     -2.42686      2.37830     25.03544         0.139109      0.000000     -0.933711
     -5.68976      0.00000     28.25110         0.135347      0.000000      0.217248
     -3.08924      2.37830     26.91608         0.083914      0.000000      0.271516
      2.11178      2.37830     24.24604         0.353707      0.000000     -0.227537
     -9.48015      0.00000     26.91608         0.178322      0.000000      0.275836
     -1.89936      0.00000     29.58612         0.156695      0.000000     -0.061530
     -0.48873      0.00000     25.58106         0.347678      0.000000     -0.307777
     -1.67861      2.37830     22.91102         0.322087      0.000000     -0.411657
     -4.27913      0.00000     24.24604         0.243649      0.000000     -0.273708
     -5.46901      2.37830     21.57600         0.588421      0.000000     -1.239715
     -8.06952      0.00000     22.91102         0.323732      0.000000     -0.146623
     -6.87964      2.37830     25.58106         0.114136      0.000000      0.286734
      0.70115      2.37830     28.25110         0.166514      0.000000      0.301763
 -----------------------------------------------------------------------------------
    total drift:                                7.388654     -0.000000      2.602255


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -234.67521335 eV

  energy  without entropy=     -234.67521335  energy(sigma->0) =     -234.67521335
 


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


    POTLOK:  cpu time      0.2540: real time      0.2574


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


 writing wavefunctions
     LOOP+:  cpu time    423.2010: real time    427.2546
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0002: real time      0.0003
 BZINTS: Fermi energy:   -5.587907;  120.000000 electrons
         Band energy:-0.156909E+04;  BLOECHL correction:   -0.006196

 total amount of memory used by VASP MPI-rank0   261702. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54217. kBytes
   fftplans  :      39825. kBytes
   grid      :      69758. kBytes
   one-center:         15. kBytes
   wavefun   :      67887. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      478.146
                            User time (sec):      446.379
                          System time (sec):       31.768
                         Elapsed time (sec):      487.491
  
                   Maximum memory used (kb):      491048.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       479242
                          Major page faults:          159
                 Voluntary context switches:         2119
