 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.25  09:15:20
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.591-  17 1.09  29 1.16
   2  0.500  0.500  0.539-  15 1.09  35 1.16
   3  0.000  0.000  0.487-  16 1.09  30 1.16
   4  0.500  0.500  0.504-  19 1.09  27 1.16
   5  0.000  0.000  0.522-  13 1.09  28 1.16
   6  0.000  0.000  0.556-  23 1.09  25 1.16
   7  0.500  0.500  0.608-  22 1.09  36 1.16
   8  0.000  0.000  0.452-  20 1.09  32 1.16
   9  0.500  0.500  0.574-  14 1.09  26 1.16
  10  0.000  0.000  0.417-  18 1.09  34 1.16
  11  0.500  0.500  0.435-  21 1.09  33 1.16
  12  0.500  0.500  0.469-  24 1.09  31 1.16
  13  0.000  0.000  0.531-   5 1.09
  14  0.500  0.500  0.583-   9 1.09
  15  0.500  0.500  0.548-   2 1.09
  16  0.000  0.000  0.496-   3 1.09
  17  0.000  0.000  0.600-   1 1.09
  18  0.000  0.000  0.426-  10 1.09
  19  0.500  0.500  0.513-   4 1.09
  20  0.000  0.000  0.461-   8 1.09
  21  0.500  0.500  0.444-  11 1.09
  22  0.500  0.500  0.617-   7 1.09
  23  0.000  0.000  0.565-   6 1.09
  24  0.500  0.500  0.478-  12 1.09
  25  0.000  0.000  0.547-   6 1.16
  26  0.500  0.500  0.564-   9 1.16
  27  0.500  0.500  0.495-   4 1.16
  28  0.000  0.000  0.512-   5 1.16
  29  0.000  0.000  0.582-   1 1.16
  30  0.000  0.000  0.477-   3 1.16
  31  0.500  0.500  0.460-  12 1.16
  32  0.000  0.000  0.443-   8 1.16
  33  0.500  0.500  0.425-  11 1.16
  34  0.000  0.000  0.408-  10 1.16
  35  0.500  0.500  0.529-   2 1.16
  36  0.500  0.500  0.599-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     5.5690107245
 COS(beta)  =    -0.0435139878
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.2767535955,   0.0000000000, -52.2727796546)


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 :    2336.0478

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.591080150
     0.500000000  0.500000000  0.538962190
     0.000000000  0.000000000  0.486844231
     0.500000000  0.500000000  0.504216884
     0.000000000  0.000000000  0.521589537
     0.000000000  0.000000000  0.556334844
     0.500000000  0.500000000  0.608452803
     0.000000000  0.000000000  0.452098925
     0.500000000  0.500000000  0.573707497
     0.000000000  0.000000000  0.417353619
     0.500000000  0.500000000  0.434726272
     0.500000000  0.500000000  0.469471578
     0.000000000  0.000000000  0.530528422
     0.500000000  0.500000000  0.582646381
     0.500000000  0.500000000  0.547901075
     0.000000000  0.000000000  0.495783116
     0.000000000  0.000000000  0.600019035
     0.000000000  0.000000000  0.426292503
     0.500000000  0.500000000  0.513155769
     0.000000000  0.000000000  0.461037810
     0.500000000  0.500000000  0.443665156
     0.500000000  0.500000000  0.617391688
     0.000000000  0.000000000  0.565273728
     0.500000000  0.500000000  0.478410463
     0.000000000  0.000000000  0.546843616
     0.500000000  0.500000000  0.564216269
     0.500000000  0.500000000  0.494725656
     0.000000000  0.000000000  0.512098309
     0.000000000  0.000000000  0.581588922
     0.000000000  0.000000000  0.477353003
     0.500000000  0.500000000  0.459980350
     0.000000000  0.000000000  0.442607697
     0.500000000  0.500000000  0.425235044
     0.000000000  0.000000000  0.407862391
     0.500000000  0.500000000  0.529470962
     0.500000000  0.500000000  0.598961575

  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)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019130416     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.019130416

  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
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      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=  29325
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1200
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2400
   support grid    NGXF=   192 NGYF=   96 NGZF= 2400
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.65 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.  22.98 11.64298.94*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=  -0.202E-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.               =      64.89       437.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.608566  1.150024  5.038960  0.370353
  Thomas-Fermi vector in A             =   1.663443
 
 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 :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  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
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       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  0.59108015
   0.50000000  0.50000000  0.53896219
   0.00000000  0.00000000  0.48684423
   0.50000000  0.50000000  0.50421688
   0.00000000  0.00000000  0.52158954
   0.00000000  0.00000000  0.55633484
   0.50000000  0.50000000  0.60845280
   0.00000000  0.00000000  0.45209892
   0.50000000  0.50000000  0.57370750
   0.00000000  0.00000000  0.41735362
   0.50000000  0.50000000  0.43472627
   0.50000000  0.50000000  0.46947158
   0.00000000  0.00000000  0.53052842
   0.50000000  0.50000000  0.58264638
   0.50000000  0.50000000  0.54790108
   0.00000000  0.00000000  0.49578312
   0.00000000  0.00000000  0.60001903
   0.00000000  0.00000000  0.42629250
   0.50000000  0.50000000  0.51315577
   0.00000000  0.00000000  0.46103781
   0.50000000  0.50000000  0.44366516
   0.50000000  0.50000000  0.61739169
   0.00000000  0.00000000  0.56527373
   0.50000000  0.50000000  0.47841046
   0.00000000  0.00000000  0.54684362
   0.50000000  0.50000000  0.56421627
   0.50000000  0.50000000  0.49472566
   0.00000000  0.00000000  0.51209831
   0.00000000  0.00000000  0.58158892
   0.00000000  0.00000000  0.47735300
   0.50000000  0.50000000  0.45998035
   0.00000000  0.00000000  0.44260770
   0.50000000  0.50000000  0.42523504
   0.00000000  0.00000000  0.40786239
   0.50000000  0.50000000  0.52947096
   0.50000000  0.50000000  0.59896157
 
 position of ions in cartesian coordinates  (Angst):
 -65.29452065  0.00000000 30.89740243
 -54.83960203  2.37830226 28.17305182
 -53.77994965  0.00000000 25.44870121
 -51.00141170  2.37830226 26.35681808
 -57.61813998  0.00000000 27.26493495
 -61.45633032  0.00000000 29.08116869
 -62.51598270  2.37830226 31.80551930
 -49.94175932  0.00000000 23.63246748
 -58.67779236  2.37830226 29.98928556
 -46.10356898  0.00000000 21.81623374
 -43.32503103  2.37830226 22.72435061
 -47.16322136  2.37830226 24.54058435
 -58.60558678  0.00000000 27.73219531
 -59.66523916  2.37830226 30.45654592
 -55.82704882  2.37830226 28.64031218
 -54.76739644  0.00000000 25.91596157
 -66.28196744  0.00000000 31.36466279
 -47.09101578  0.00000000 22.28349409
 -51.98885849  2.37830226 26.82407844
 -50.92920611  0.00000000 24.09972783
 -44.31247782  2.37830226 23.19161096
 -63.50342949  2.37830226 32.27277965
 -62.44377711  0.00000000 29.54842905
 -48.15066816  2.37830226 25.00784470
 -60.40786814  0.00000000 28.58503582
 -57.62933019  2.37830226 29.49315269
 -49.95294952  2.37830226 25.86068522
 -56.56967781  0.00000000 26.76880208
 -64.24605847  0.00000000 30.40126956
 -52.73148747  0.00000000 24.95256835
 -46.11475919  2.37830226 24.04445148
 -48.89329714  0.00000000 23.13633461
 -42.27656885  2.37830226 22.22821774
 -45.05510681  0.00000000 21.32010087
 -53.79113985  2.37830226 27.67691895
 -61.46752052  2.37830226 31.30938643
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  143285
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  143268
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  143340
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  143201
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  143280
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  143279
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  143036
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  143131
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  143133

 maximum and minimum number of plane-waves per node :     35893    35722

 maximum number of plane-waves:    143340
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  298
   IXMIN=  -23   IYMIN=  -12   IZMIN= -298


 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   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
     INWAV:  cpu time      5.1598: real time      5.1976
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =597
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 617895 points

 initial charge density was supplied:
 number of electron     120.0000002 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.134
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 2x 1x21

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      1.9803: real time      1.9933
    SETDIJ:  cpu time      0.0099: real time      0.0100
     EDDAV:  cpu time     53.4333: real time     53.8595
 BZINTS: Fermi energy:   -5.585056;  120.000000 electrons
         Band energy:-0.160579E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      4.3640: real time      4.3969
    MIXING:  cpu time      0.0670: real time      0.0676
    --------------------------------------------
      LOOP:  cpu time     59.8584: real time     60.3312

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.2373677E+03  (-0.2478660E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5175924 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.294584      0.000000     -0.612598 electrons x Angstroem
 Tr[quadrupol]     -1384.060754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144359 eV
 added-field ion interaction         14.726660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41519E-01    rms(broyden)= 0.41519E-01
  rms(prec ) = 0.49417E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.02683387
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.93306656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14034661
  PAW double counting   =     10802.84570554   -10827.72351007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.78841034
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36769015 eV

  energy without entropy =     -237.36769015  energy(sigma->0) =     -237.36769015


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




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


    POTLOK:  cpu time      1.9869: real time      1.9985
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     50.7273: real time     51.1174
 BZINTS: Fermi energy:   -5.380764;  120.000000 electrons
         Band energy:-0.160476E+04;  BLOECHL correction:   -0.006127
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      4.4382: real time      4.4642
    MIXING:  cpu time      0.0702: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time     57.2365: real time     57.6646

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5691944E+00  (-0.6073595E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.3969470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417816      0.000000     -0.670911 electrons x Angstroem
 Tr[quadrupol]     -1385.541087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173150 eV
 added-field ion interaction         16.128495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10804E+01    rms(broyden)= 0.10804E+01
  rms(prec ) = 0.12496E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0347
  0.0347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39987782
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.00188329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.24319829
  PAW double counting   =     10808.59267475   -10833.47850966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.75665331
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.93688459 eV

  energy without entropy =     -237.93688459  energy(sigma->0) =     -237.93688459


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




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


    POTLOK:  cpu time      1.9983: real time      2.0093
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.4212: real time     48.7882
 BZINTS: Fermi energy:   -5.517641;  120.000000 electrons
         Band energy:-0.160528E+04;  BLOECHL correction:   -0.007867
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4974: real time      4.5242
    MIXING:  cpu time      0.0700: real time      0.0703
    --------------------------------------------
      LOOP:  cpu time     55.0011: real time     55.4063

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5321932E+00  (-0.3098305E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4757580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371958      0.000000     -0.649211 electrons x Angstroem
 Tr[quadrupol]     -1385.051143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162130 eV
 added-field ion interaction         15.606834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29555E+00    rms(broyden)= 0.29554E+00
  rms(prec ) = 0.34094E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0542
  0.0542  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88923629
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.36776154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17312254
  PAW double counting   =     10804.44544096   -10829.32678594
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.28235456
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40469143 eV

  energy without entropy =     -237.40469143  energy(sigma->0) =     -237.40469143


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




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


    POTLOK:  cpu time      1.9765: real time      1.9869
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.6445: real time     46.9956
 BZINTS: Fermi energy:   -5.513023;  120.000000 electrons
         Band energy:-0.160555E+04;  BLOECHL correction:   -0.012369
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4958: real time      4.5241
    MIXING:  cpu time      0.0674: real time      0.0677
    --------------------------------------------
      LOOP:  cpu time     53.1982: real time     53.5884

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3649114E-01  (-0.7410924E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4588712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392233      0.000000     -0.658805 electrons x Angstroem
 Tr[quadrupol]     -1385.334433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166958 eV
 added-field ion interaction         15.837476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39991E+00    rms(broyden)= 0.39991E+00
  rms(prec ) = 0.46512E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0752
  0.0926  0.0926  0.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11505130
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.35342569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16663247
  PAW double counting   =     10804.15737356   -10829.03805726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.55316776
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44118258 eV

  energy without entropy =     -237.44118258  energy(sigma->0) =     -237.44118258


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




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


    POTLOK:  cpu time      1.9745: real time      1.9844
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     50.2285: real time     50.5997
 BZINTS: Fermi energy:   -5.520135;  120.000000 electrons
         Band energy:-0.160581E+04;  BLOECHL correction:   -0.010078
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4814: real time      4.5079
    MIXING:  cpu time      0.0686: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time     56.7675: real time     57.1755

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1677588E-01  (-0.4290393E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4624710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388027      0.000000     -0.656815 electrons x Angstroem
 Tr[quadrupol]     -1385.269913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165951 eV
 added-field ion interaction         15.789635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37541E+00    rms(broyden)= 0.37541E+00
  rms(prec ) = 0.43595E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1184
  0.1514  0.1514  0.0435  0.1272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.06821746
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.02628703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15696858
  PAW double counting   =     10803.51774862   -10828.39718838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.80827674
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42440669 eV

  energy without entropy =     -237.42440669  energy(sigma->0) =     -237.42440669


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




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


    POTLOK:  cpu time      1.9718: real time      1.9831
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.9151: real time     50.2845
 BZINTS: Fermi energy:   -5.540915;  120.000000 electrons
         Band energy:-0.160622E+04;  BLOECHL correction:   -0.004828
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4168: real time      4.4443
    MIXING:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time     56.3957: real time     56.8042

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4719937E-01  (-0.1784054E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4937933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.360669      0.000000     -0.643869 electrons x Angstroem
 Tr[quadrupol]     -1384.864668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159473 eV
 added-field ion interaction         15.478418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13327E+00    rms(broyden)= 0.13326E+00
  rms(prec ) = 0.15586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1412
  0.1876  0.1876  0.0431  0.1438  0.1438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.76347723
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.25137577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14085532
  PAW double counting   =     10802.28549584   -10827.16310780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.21696295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37720733 eV

  energy without entropy =     -237.37720733  energy(sigma->0) =     -237.37720733


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




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


    POTLOK:  cpu time      1.9970: real time      2.0078
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.5453: real time     47.9157
 BZINTS: Fermi energy:   -5.533591;  120.000000 electrons
         Band energy:-0.160677E+04;  BLOECHL correction:   -0.009763
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4619: real time      4.4942
    MIXING:  cpu time      0.0714: real time      0.0718
    --------------------------------------------
      LOOP:  cpu time     54.0898: real time     54.5038

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4097520E-01  (-0.1107420E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4652147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.391255      0.000000     -0.658342 electrons x Angstroem
 Tr[quadrupol]     -1385.261388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166723 eV
 added-field ion interaction         15.826348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36532E+00    rms(broyden)= 0.36531E+00
  rms(prec ) = 0.42451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1752
  0.2497  0.2497  0.1861  0.1861  0.0432  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.10415729
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.06756975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13106425
  PAW double counting   =     10801.65036209   -10826.52670131
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.77390589
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41818252 eV

  energy without entropy =     -237.41818252  energy(sigma->0) =     -237.41818252


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




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


    POTLOK:  cpu time      1.9778: real time      1.9909
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6815: real time     46.0511
 BZINTS: Fermi energy:   -5.554638;  120.000000 electrons
         Band energy:-0.160813E+04;  BLOECHL correction:   -0.007066
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4572: real time      4.4852
    MIXING:  cpu time      0.0742: real time      0.0746
    --------------------------------------------
      LOOP:  cpu time     52.2051: real time     52.6162

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.2235697E-01  (-0.2818528E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4762118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.391912      0.000000     -0.658653 electrons x Angstroem
 Tr[quadrupol]     -1385.211838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166881 eV
 added-field ion interaction         15.833823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24943E+00    rms(broyden)= 0.24943E+00
  rms(prec ) = 0.29430E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1879
  0.2951  0.2951  0.2098  0.2098  0.0432  0.1313  0.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11147504
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.66026479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09560361
  PAW double counting   =     10798.94442293   -10823.81720114
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1608.13427201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39582555 eV

  energy without entropy =     -237.39582555  energy(sigma->0) =     -237.39582555


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




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


    POTLOK:  cpu time      1.9752: real time      1.9860
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.1925: real time     50.6061
 BZINTS: Fermi energy:   -5.566099;  120.000000 electrons
         Band energy:-0.160857E+04;  BLOECHL correction:   -0.005532
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4347: real time      4.4614
    MIXING:  cpu time      0.0755: real time      0.0759
    --------------------------------------------
      LOOP:  cpu time     56.6926: real time     57.1443

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1397797E-01  (-0.1550161E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4920936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389560      0.000000     -0.657541 electrons x Angstroem
 Tr[quadrupol]     -1385.169335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166317 eV
 added-field ion interaction         15.807075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15489E+00    rms(broyden)= 0.15489E+00
  rms(prec ) = 0.18363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4651
  1.6009  0.5372  0.5372  0.3435  0.3435  0.0432  0.1936  0.1216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08529078
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.17058118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08517159
  PAW double counting   =     10798.07072618   -10822.94248792
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1608.57437783
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38184759 eV

  energy without entropy =     -237.38184759  energy(sigma->0) =     -237.38184759


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




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


    POTLOK:  cpu time      1.9636: real time      1.9743
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.2219: real time     47.5801
 BZINTS: Fermi energy:   -5.561733;  120.000000 electrons
         Band energy:-0.160685E+04;  BLOECHL correction:   -0.005951
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4236: real time      4.4583
    MIXING:  cpu time      0.0779: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time     53.7012: real time     54.1054

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1203326E-01  (-0.6939700E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4999830 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.346323      0.000000     -0.637081 electrons x Angstroem
 Tr[quadrupol]     -1384.564383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156128 eV
 added-field ion interaction         15.315223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79548E-01    rms(broyden)= 0.79546E-01
  rms(prec ) = 0.96684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4143
  1.6066  0.5371  0.5371  0.3435  0.3435  0.0432  0.1937  0.1215  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.60362760
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.43220844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11706586
  PAW double counting   =     10800.87632670   -10825.75029619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.84874065
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36981433 eV

  energy without entropy =     -237.36981433  energy(sigma->0) =     -237.36981433


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




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


    POTLOK:  cpu time      1.9579: real time      1.9684
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.3058: real time     49.6760
 BZINTS: Fermi energy:   -5.554700;  120.000000 electrons
         Band energy:-0.160644E+04;  BLOECHL correction:   -0.006096
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4063: real time      4.4311
    MIXING:  cpu time      0.0834: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time     55.7678: real time     56.1739

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1055983E-02  (-0.6350444E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4991783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.342645      0.000000     -0.635340 electrons x Angstroem
 Tr[quadrupol]     -1384.506136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155276 eV
 added-field ion interaction         15.273382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88303E-01    rms(broyden)= 0.88303E-01
  rms(prec ) = 0.10574E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4232
  1.7397  0.5446  0.5446  0.3459  0.3459  0.1927  0.0432  0.1258  0.1747  0.1747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.56263890
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.80591357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12572039
  PAW double counting   =     10801.54121350   -10826.41586365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.44307668
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37087031 eV

  energy without entropy =     -237.37087031  energy(sigma->0) =     -237.37087031


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




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


    POTLOK:  cpu time      1.9519: real time      1.9636
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     49.0436: real time     49.4568
 BZINTS: Fermi energy:   -5.546727;  120.000000 electrons
         Band energy:-0.160580E+04;  BLOECHL correction:   -0.006587
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4236: real time      4.4506
    MIXING:  cpu time      0.0833: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time     55.5167: real time     55.9691

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4214244E-03  (-0.6377871E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4987057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.330869      0.000000     -0.629768 electrons x Angstroem
 Tr[quadrupol]     -1384.285057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152564 eV
 added-field ion interaction         15.139428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94221E-01    rms(broyden)= 0.94221E-01
  rms(prec ) = 0.11143E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4767
  2.0450  0.5214  0.5214  0.3434  0.3434  0.4504  0.4504  0.0432  0.2126  0.1818
  0.1310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.43139589
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.33530547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14018265
  PAW double counting   =     10802.35950772   -10827.23462683
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.79685650
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37129173 eV

  energy without entropy =     -237.37129173  energy(sigma->0) =     -237.37129173


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




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


    POTLOK:  cpu time      1.9488: real time      1.9600
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     53.5059: real time     53.9014
 BZINTS: Fermi energy:   -5.542904;  120.000000 electrons
         Band energy:-0.160550E+04;  BLOECHL correction:   -0.006862
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4123: real time      4.4378
    MIXING:  cpu time      0.0870: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time     59.9682: real time     60.4010

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.5696950E-04  (-0.3591869E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4985197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.324224      0.000000     -0.626623 electrons x Angstroem
 Tr[quadrupol]     -1384.145070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151045 eV
 added-field ion interaction         15.063832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96301E-01    rms(broyden)= 0.96301E-01
  rms(prec ) = 0.11332E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4441
  2.0551  0.5238  0.5238  0.4618  0.4618  0.3426  0.3426  0.0432  0.2021  0.1697
  0.1333  0.0694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.35731969
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.56856459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14667238
  PAW double counting   =     10802.67882078   -10827.55414201
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.49586576
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37134870 eV

  energy without entropy =     -237.37134870  energy(sigma->0) =     -237.37134870


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




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


    POTLOK:  cpu time      1.9503: real time      1.9606
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     49.0053: real time     49.3787
 BZINTS: Fermi energy:   -5.543002;  120.000000 electrons
         Band energy:-0.160556E+04;  BLOECHL correction:   -0.006759
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      4.4279: real time      4.4558
    MIXING:  cpu time      0.0894: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     55.4875: real time     55.8997

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4962984E-03  (-0.1054098E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4986062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.322681      0.000000     -0.625893 electrons x Angstroem
 Tr[quadrupol]     -1384.055636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150693 eV
 added-field ion interaction         15.046279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97130E-01    rms(broyden)= 0.97130E-01
  rms(prec ) = 0.11439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8209
  3.6394  1.6958  1.6958  0.6743  0.6743  0.3427  0.3427  0.4509  0.3970  0.3970
  0.0432  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.34011927
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.48126140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14428674
  PAW double counting   =     10802.44777390   -10827.32264867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.56452565
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37184500 eV

  energy without entropy =     -237.37184500  energy(sigma->0) =     -237.37184500


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




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


    POTLOK:  cpu time      1.9453: real time      1.9561
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.9178: real time     47.2633
 BZINTS: Fermi energy:   -5.526097;  120.000000 electrons
         Band energy:-0.160472E+04;  BLOECHL correction:   -0.006531
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4078: real time      4.4371
    MIXING:  cpu time      0.0961: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time     53.3816: real time     53.7677

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1405602E-02  (-0.1834221E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5047777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.281577      0.000000     -0.606443 electrons x Angstroem
 Tr[quadrupol]     -1382.721918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141472 eV
 added-field ion interaction         14.578700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60644E-01    rms(broyden)= 0.60644E-01
  rms(prec ) = 0.70964E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8476
  4.0446  1.8955  1.8955  0.3427  0.3427  0.6826  0.6826  0.0432  0.4519  0.4519
  0.3573  0.3573  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.88175989
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.88396998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15908757
  PAW double counting   =     10802.38516171   -10827.25853287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.71835651
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37043940 eV

  energy without entropy =     -237.37043940  energy(sigma->0) =     -237.37043940


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




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


    POTLOK:  cpu time      1.9333: real time      1.9561
    SETDIJ:  cpu time      0.0157: real time      0.0157
     EDDAV:  cpu time     47.8142: real time     48.1772
 BZINTS: Fermi energy:   -5.515529;  120.000000 electrons
         Band energy:-0.160443E+04;  BLOECHL correction:   -0.005183
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4047: real time      4.4382
    MIXING:  cpu time      0.0979: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     54.2742: real time     54.6948

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4317359E-02  (-0.3707190E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5086358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.278137      0.000000     -0.604815 electrons x Angstroem
 Tr[quadrupol]     -1382.469343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140714 eV
 added-field ion interaction         14.539569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36963E-01    rms(broyden)= 0.36962E-01
  rms(prec ) = 0.43321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8717
  4.1153  1.9911  1.9911  0.3427  0.3427  0.6624  0.6624  0.6624  0.6624  0.0432
  0.5150  0.3828  0.3828  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.84338770
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.13534311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16529109
  PAW double counting   =     10802.77322360   -10827.64690619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.43018594
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36612204 eV

  energy without entropy =     -237.36612204  energy(sigma->0) =     -237.36612204


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




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


    POTLOK:  cpu time      1.9452: real time      1.9571
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.7408: real time     46.0768
 BZINTS: Fermi energy:   -5.504760;  120.000000 electrons
         Band energy:-0.160440E+04;  BLOECHL correction:   -0.005831
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.5474: real time      4.5777
    MIXING:  cpu time      0.1025: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     52.3504: real time     52.7304

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.9821313E-02  (-0.3133442E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4945955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.306641      0.000000     -0.618303 electrons x Angstroem
 Tr[quadrupol]     -1382.900004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147060 eV
 added-field ion interaction         14.863817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15718E+00    rms(broyden)= 0.15718E+00
  rms(prec ) = 0.18071E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8647
  3.3940  1.9815  1.7623  1.7623  0.3427  0.3427  0.6728  0.6728  0.6173  0.6173
  0.5463  0.0432  0.3811  0.3811  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.16128993
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.49626173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16855550
  PAW double counting   =     10803.61468328   -10828.49014137
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.39847976
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37594335 eV

  energy without entropy =     -237.37594335  energy(sigma->0) =     -237.37594335


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




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


    POTLOK:  cpu time      1.9530: real time      1.9721
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.3435: real time     46.6709
 BZINTS: Fermi energy:   -5.500040;  120.000000 electrons
         Band energy:-0.160430E+04;  BLOECHL correction:   -0.005773
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4190: real time      4.4450
    MIXING:  cpu time      0.1056: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time     52.8354: real time     53.2085

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.4291784E-02  (-0.2791699E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4970022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.304116      0.000000     -0.617108 electrons x Angstroem
 Tr[quadrupol]     -1382.650501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146492 eV
 added-field ion interaction         14.835095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13923E+00    rms(broyden)= 0.13923E+00
  rms(prec ) = 0.16021E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8599
  2.9864  2.9864  1.7679  1.7679  0.3427  0.3427  0.6938  0.6938  0.6061  0.6061
  0.0432  0.5262  0.3815  0.3815  0.1889  0.1297  0.1730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.13313524
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.55941987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17024611
  PAW double counting   =     10803.61314665   -10828.48863363
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.30453687
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37165157 eV

  energy without entropy =     -237.37165157  energy(sigma->0) =     -237.37165157


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




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


    POTLOK:  cpu time      1.9464: real time      1.9565
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.5317: real time     50.9088
 BZINTS: Fermi energy:   -5.498871;  120.000000 electrons
         Band energy:-0.160427E+04;  BLOECHL correction:   -0.005768
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4029: real time      4.4343
    MIXING:  cpu time      0.1112: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time     57.0065: real time     57.4257

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1033527E-02  (-0.3547092E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4975126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.302858      0.000000     -0.616513 electrons x Angstroem
 Tr[quadrupol]     -1382.573437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146210 eV
 added-field ion interaction         14.820782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13475E+00    rms(broyden)= 0.13475E+00
  rms(prec ) = 0.15526E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9161
  3.3514  3.3514  1.8725  1.8725  0.3427  0.3427  0.6160  0.6160  0.6755  0.6755
  0.5507  0.5504  0.5504  0.0432  0.3804  0.3804  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.11910486
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.57632183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17069459
  PAW double counting   =     10803.59027032   -10828.46565664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.27312015
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37061804 eV

  energy without entropy =     -237.37061804  energy(sigma->0) =     -237.37061804


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




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


    POTLOK:  cpu time      1.9479: real time      1.9584
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.5093: real time     47.8659
 BZINTS: Fermi energy:   -5.501742;  120.000000 electrons
         Band energy:-0.160435E+04;  BLOECHL correction:   -0.005814
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      4.4098: real time      4.4367
    MIXING:  cpu time      0.1142: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     53.9946: real time     54.3892

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2653422E-02  (-0.4504897E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4969660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.297969      0.000000     -0.614200 electrons x Angstroem
 Tr[quadrupol]     -1382.525781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145115 eV
 added-field ion interaction         14.765170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14108E+00    rms(broyden)= 0.14108E+00
  rms(prec ) = 0.16222E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9286
  3.6936  2.1459  2.1459  1.7773  1.7773  0.3427  0.3427  0.6925  0.6925  0.6523
  0.6523  0.0432  0.5512  0.5271  0.5271  0.3808  0.3808  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.06458809
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.45118808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16984118
  PAW double counting   =     10803.48644991   -10828.36206871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.34530465
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37327146 eV

  energy without entropy =     -237.37327146  energy(sigma->0) =     -237.37327146


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




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


    POTLOK:  cpu time      1.9482: real time      1.9582
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.2222: real time     47.5740
 BZINTS: Fermi energy:   -5.503118;  120.000000 electrons
         Band energy:-0.160441E+04;  BLOECHL correction:   -0.005793
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4047: real time      4.4408
    MIXING:  cpu time      0.1199: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time     53.7090: real time     54.1076

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1833837E-02  (-0.2092569E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4962613 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.297178      0.000000     -0.613825 electrons x Angstroem
 Tr[quadrupol]     -1382.539897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144938 eV
 added-field ion interaction         14.756166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14864E+00    rms(broyden)= 0.14864E+00
  rms(prec ) = 0.17065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8785
  2.8602  2.8602  1.7728  1.7728  1.0784  1.0784  0.3427  0.3427  0.6699  0.6699
  0.6879  0.6879  0.0432  0.5312  0.5312  0.5598  0.3810  0.3810  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.05576129
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.38352705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16925961
  PAW double counting   =     10803.48825342   -10828.36404163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.40522174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37510530 eV

  energy without entropy =     -237.37510530  energy(sigma->0) =     -237.37510530


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




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


    POTLOK:  cpu time      1.9512: real time      1.9618
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     37.3665: real time     37.6590
 BZINTS: Fermi energy:   -5.502629;  120.000000 electrons
         Band energy:-0.160439E+04;  BLOECHL correction:   -0.005792
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4178: real time      4.4433
    MIXING:  cpu time      0.1237: real time      0.1243
    --------------------------------------------
      LOOP:  cpu time     43.8737: real time     44.2029

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.3060120E-03  (-0.1665346E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4963305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.297417      0.000000     -0.613939 electrons x Angstroem
 Tr[quadrupol]     -1382.537339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144991 eV
 added-field ion interaction         14.758893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14800E+00    rms(broyden)= 0.14800E+00
  rms(prec ) = 0.16993E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0241
  3.9537  3.9537  1.7416  1.7416  1.6944  1.6944  0.3427  0.3427  0.6986  0.6986
  0.7125  0.7125  0.0432  0.5531  0.5531  0.5413  0.3813  0.3813  0.1297  0.1889
  0.4478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.05843410
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.40393935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16949005
  PAW double counting   =     10803.49975120   -10828.37552820
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.38741790
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37479929 eV

  energy without entropy =     -237.37479929  energy(sigma->0) =     -237.37479929


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




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


    POTLOK:  cpu time      1.9458: real time      1.9561
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.3903: real time     43.7442
 BZINTS: Fermi energy:   -5.498599;  120.000000 electrons
         Band energy:-0.160421E+04;  BLOECHL correction:   -0.005900
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.3987: real time      4.4310
    MIXING:  cpu time      0.1331: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     49.8823: real time     50.2795

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.3270842E-02  (-0.5456928E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4971855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.300788      0.000000     -0.615534 electrons x Angstroem
 Tr[quadrupol]     -1382.602946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145746 eV
 added-field ion interaction         14.797241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13965E+00    rms(broyden)= 0.13965E+00
  rms(prec ) = 0.16040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2268
  5.2137  5.2137  2.7617  2.7617  1.5826  1.5826  0.3427  0.3427  0.8370  0.8370
  0.7200  0.7200  0.0432  0.6044  0.6044  0.5860  0.5860  0.5693  0.3813  0.3813
  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.09602844
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.61545649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17164817
  PAW double counting   =     10803.52683209   -10828.40254321
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.21244824
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37152845 eV

  energy without entropy =     -237.37152845  energy(sigma->0) =     -237.37152845


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




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


    POTLOK:  cpu time      1.9443: real time      1.9575
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.9611: real time     46.3528
 BZINTS: Fermi energy:   -5.504855;  120.000000 electrons
         Band energy:-0.160444E+04;  BLOECHL correction:   -0.005822
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4303: real time      4.4568
    MIXING:  cpu time      0.1360: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time     52.4862: real time     52.9184

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3103480E-02  (-0.7074586E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4971935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.291600      0.000000     -0.611186 electrons x Angstroem
 Tr[quadrupol]     -1382.373504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143694 eV
 added-field ion interaction         14.692715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13660E+00    rms(broyden)= 0.13660E+00
  rms(prec ) = 0.15733E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2661
  5.6239  5.6239  3.0189  3.0189  1.6190  1.6190  0.3427  0.3427  0.9142  0.9142
  0.0432  0.7103  0.7103  0.1297  0.1889  0.6665  0.6665  0.3813  0.3813  0.5648
  0.5648  0.5380  0.5380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.99355340
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.28451347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16956423
  PAW double counting   =     10803.58319539   -10828.45901036
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.44183193
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37463193 eV

  energy without entropy =     -237.37463193  energy(sigma->0) =     -237.37463193


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




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


    POTLOK:  cpu time      1.9486: real time      1.9592
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     46.0081: real time     46.3543
 BZINTS: Fermi energy:   -5.504657;  120.000000 electrons
         Band energy:-0.160442E+04;  BLOECHL correction:   -0.005838
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4066: real time      4.4321
    MIXING:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time     52.5208: real time     52.9038

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1204501E-02  (-0.8478884E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4968256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.302236      0.000000     -0.616219 electrons x Angstroem
 Tr[quadrupol]     -1382.713342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146070 eV
 added-field ion interaction         14.813707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14019E+00    rms(broyden)= 0.14019E+00
  rms(prec ) = 0.16128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2209
  4.2370  3.7886  3.7886  2.7242  2.7242  1.5705  1.5705  0.9627  0.9627  0.3427
  0.3427  0.7194  0.7194  0.0432  0.7059  0.7059  0.5731  0.5731  0.5834  0.5834
  0.3813  0.3813  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.11216936
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.42574817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16817438
  PAW double counting   =     10803.50581032   -10828.38175833
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.41648579
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37342742 eV

  energy without entropy =     -237.37342742  energy(sigma->0) =     -237.37342742


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




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


    POTLOK:  cpu time      1.9459: real time      1.9562
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     47.2033: real time     47.5664
 BZINTS: Fermi energy:   -5.473317;  120.000000 electrons
         Band energy:-0.160277E+04;  BLOECHL correction:   -0.005918
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4307: real time      4.4573
    MIXING:  cpu time      0.1468: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time     53.7410: real time     54.1416

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1813732E-01  (-0.2054004E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4986778 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.350513      0.000000     -0.639064 electrons x Angstroem
 Tr[quadrupol]     -1383.816649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157101 eV
 added-field ion interaction         15.362891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13287E+00    rms(broyden)= 0.13287E+00
  rms(prec ) = 0.15203E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4098
  5.8922  5.8922  4.9969  2.6626  2.6626  1.6190  1.6190  1.0878  1.0878  0.3427
  0.3427  0.7249  0.7249  0.7460  0.7460  0.0432  0.5765  0.5765  0.6180  0.6180
  0.5837  0.3813  0.3813  0.1889  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.65032258
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.60665629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18280323
  PAW double counting   =     10803.45655219   -10828.33223646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1602.77048615
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35529010 eV

  energy without entropy =     -237.35529010  energy(sigma->0) =     -237.35529010


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




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


    POTLOK:  cpu time      1.9439: real time      1.9544
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     48.4088: real time     48.7915
 BZINTS: Fermi energy:   -5.446844;  120.000000 electrons
         Band energy:-0.160106E+04;  BLOECHL correction:   -0.009119
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4319: real time      4.4635
    MIXING:  cpu time      0.1542: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time     54.9538: real time     55.3798

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7906255E-02  (-0.1759363E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4893008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.368983      0.000000     -0.647803 electrons x Angstroem
 Tr[quadrupol]     -1384.059997

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161428 eV
 added-field ion interaction         15.572991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21037E+00    rms(broyden)= 0.21037E+00
  rms(prec ) = 0.24061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3624
  5.8963  5.8963  4.9977  2.6922  2.6922  1.6291  1.6291  1.0818  1.0818  0.3427
  0.3427  0.7248  0.7248  0.7397  0.7397  0.0432  0.5769  0.5769  0.6098  0.6098
  0.5803  0.3813  0.3813  0.1889  0.1297  0.1333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.85609574
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.55501224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20588034
  PAW double counting   =     10803.89530558   -10828.77098736
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1601.05888922
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36319636 eV

  energy without entropy =     -237.36319636  energy(sigma->0) =     -237.36319636


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




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


    POTLOK:  cpu time      1.9385: real time      1.9528
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.2234: real time     49.6525
 BZINTS: Fermi energy:   -5.447597;  120.000000 electrons
         Band energy:-0.160107E+04;  BLOECHL correction:   -0.006030
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4442: real time      4.4773
    MIXING:  cpu time      0.1584: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time     55.7787: real time     56.2565

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6150676E-02  (-0.5358637E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4922748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.354743      0.000000     -0.641065 electrons x Angstroem
 Tr[quadrupol]     -1383.532657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158087 eV
 added-field ion interaction         15.411007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19323E+00    rms(broyden)= 0.19323E+00
  rms(prec ) = 0.22191E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3154
  5.4759  5.4759  4.9353  2.6526  2.6526  1.6171  1.6171  0.7341  1.1031  1.1031
  0.3427  0.3427  0.0432  0.7252  0.7252  0.7497  0.7497  0.1297  0.1889  0.5769
  0.5769  0.6125  0.6125  0.3813  0.3813  0.5731  0.4384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.69745296
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.38587120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20803137
  PAW double counting   =     10804.00714080   -10828.88280070
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1601.06540971
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35704568 eV

  energy without entropy =     -237.35704568  energy(sigma->0) =     -237.35704568


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




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


    POTLOK:  cpu time      1.9441: real time      1.9567
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.3037: real time     47.7553
 BZINTS: Fermi energy:   -5.460929;  120.000000 electrons
         Band energy:-0.160222E+04;  BLOECHL correction:   -0.006053
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4240: real time      4.4559
    MIXING:  cpu time      0.1674: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time     53.8538: real time     54.3510

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3239461E-02  (-0.4304511E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4923557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.356287      0.000000     -0.641796 electrons x Angstroem
 Tr[quadrupol]     -1383.598608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158448 eV
 added-field ion interaction         15.428573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19658E+00    rms(broyden)= 0.19658E+00
  rms(prec ) = 0.22587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2932
  5.5668  5.5668  4.9759  2.6866  2.6866  1.6136  1.6136  1.0963  1.0963  0.3427
  0.3427  0.5597  0.5597  0.0432  0.7252  0.7252  0.7519  0.7519  0.1297  0.1889
  0.3813  0.3813  0.5763  0.5763  0.6163  0.6163  0.5719  0.4657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.71465787
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81111.23655327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18976049
  PAW double counting   =     10803.14561298   -10828.02055814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1602.21761588
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36028514 eV

  energy without entropy =     -237.36028514  energy(sigma->0) =     -237.36028514


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




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


    POTLOK:  cpu time      1.9494: real time      1.9633
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.1821: real time     47.5617
 BZINTS: Fermi energy:   -5.470950;  120.000000 electrons
         Band energy:-0.160275E+04;  BLOECHL correction:   -0.006121
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4411: real time      4.4667
    MIXING:  cpu time      0.1734: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time     53.7605: real time     54.1807

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1322175E-02  (-0.1978439E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4942065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.360072      0.000000     -0.643587 electrons x Angstroem
 Tr[quadrupol]     -1383.877467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159333 eV
 added-field ion interaction         15.471627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17526E+00    rms(broyden)= 0.17526E+00
  rms(prec ) = 0.20159E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3433
  5.2475  5.2475  4.6632  3.2611  2.6399  2.6399  1.6572  1.6572  1.1771  1.1771
  0.3427  0.3427  0.0432  0.7304  0.7304  0.7755  0.7755  0.1297  0.1889  0.6214
  0.6214  0.3813  0.3813  0.5761  0.5761  0.6269  0.6269  0.5585  0.5585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.75682661
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.73394587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18063146
  PAW double counting   =     10802.82894196   -10827.70400625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1602.75182168
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35896297 eV

  energy without entropy =     -237.35896297  energy(sigma->0) =     -237.35896297


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




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


    POTLOK:  cpu time      1.9522: real time      1.9621
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.2211: real time     47.5564
 BZINTS: Fermi energy:   -5.486392;  120.000000 electrons
         Band energy:-0.160377E+04;  BLOECHL correction:   -0.006274
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4238: real time      4.4561
    MIXING:  cpu time      0.1819: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time     53.7930: real time     54.1717

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.6241235E-02  (-0.8012854E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4928025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.367138      0.000000     -0.646930 electrons x Angstroem
 Tr[quadrupol]     -1384.316696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160993 eV
 added-field ion interaction         15.552005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18810E+00    rms(broyden)= 0.18810E+00
  rms(prec ) = 0.21628E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3904
  5.2813  5.2813  5.0431  5.0431  2.5718  2.5718  1.6761  1.6761  1.1997  1.1997
  0.3427  0.3427  0.0432  0.7438  0.7438  0.7279  0.7279  0.7763  0.7763  0.1297
  0.1889  0.3813  0.3813  0.6295  0.6295  0.5753  0.5753  0.5760  0.4973  0.3789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.83554472
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.78654901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16486277
  PAW double counting   =     10802.12627734   -10827.00118155
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1603.76856928
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36520420 eV

  energy without entropy =     -237.36520420  energy(sigma->0) =     -237.36520420


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




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


    POTLOK:  cpu time      1.9598: real time      1.9700
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.9989: real time     46.3582
 BZINTS: Fermi energy:   -5.513657;  120.000000 electrons
         Band energy:-0.160533E+04;  BLOECHL correction:   -0.006587
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4536: real time      4.4809
    MIXING:  cpu time      0.1864: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time     52.6131: real time     53.0109

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.7600126E-02  (-0.3516324E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4925412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373186      0.000000     -0.649793 electrons x Angstroem
 Tr[quadrupol]     -1384.950362

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162421 eV
 added-field ion interaction         15.620810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18331E+00    rms(broyden)= 0.18331E+00
  rms(prec ) = 0.21114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4165
  5.9274  5.9274  5.1716  5.1716  2.4690  2.4690  1.7354  1.7354  1.1854  1.1854
  0.3427  0.3427  0.8202  0.8202  0.0432  0.7260  0.7260  0.7747  0.7747  0.1297
  0.1889  0.3813  0.3813  0.5765  0.5765  0.6310  0.6310  0.5635  0.5635  0.4698
  0.4698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.90292205
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.27534253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14192119
  PAW double counting   =     10801.34849343   -10826.22325389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.33195538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37280433 eV

  energy without entropy =     -237.37280433  energy(sigma->0) =     -237.37280433


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




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


    POTLOK:  cpu time      1.9697: real time      1.9802
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.9153: real time     50.2782
 BZINTS: Fermi energy:   -5.530155;  120.000000 electrons
         Band energy:-0.160642E+04;  BLOECHL correction:   -0.006581
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4370: real time      4.4710
    MIXING:  cpu time      0.1977: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time     56.5338: real time     56.9428

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1195273E-02  (-0.1919444E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4935614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.369177      0.000000     -0.647895 electrons x Angstroem
 Tr[quadrupol]     -1385.052576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161474 eV
 added-field ion interaction         15.575198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16774E+00    rms(broyden)= 0.16774E+00
  rms(prec ) = 0.19376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3964
  6.1681  6.1681  5.1086  5.1086  2.4904  2.4904  1.6838  1.6838  1.1751  1.1751
  0.3427  0.3427  0.7464  0.7464  0.0432  0.7327  0.7327  0.7618  0.7618  0.1297
  0.1889  0.6231  0.6231  0.3813  0.3813  0.5748  0.5748  0.6166  0.6166  0.5420
  0.5420  0.4274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.85825701
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.12713057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12890429
  PAW double counting   =     10800.94120365   -10825.81550490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.42413988
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37399960 eV

  energy without entropy =     -237.37399960  energy(sigma->0) =     -237.37399960


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




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


    POTLOK:  cpu time      1.9657: real time      1.9787
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.7104: real time     52.1487
 BZINTS: Fermi energy:   -5.543147;  120.000000 electrons
         Band energy:-0.160730E+04;  BLOECHL correction:   -0.005866
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4145: real time      4.4397
    MIXING:  cpu time      0.2034: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time     58.3085: real time     58.7861

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.7093535E-02  (-0.4969954E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4994926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.362063      0.000000     -0.644529 electrons x Angstroem
 Tr[quadrupol]     -1385.008151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159800 eV
 added-field ion interaction         15.494271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10732E+00    rms(broyden)= 0.10732E+00
  rms(prec ) = 0.12554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3577
  6.2056  6.2056  5.1152  5.1152  2.4875  2.4875  1.6819  1.6819  1.1757  1.1757
  0.3427  0.3427  0.7164  0.7164  0.0432  0.7331  0.7331  0.7608  0.7608  0.6399
  0.6399  0.1889  0.1297  0.3813  0.3813  0.5747  0.5747  0.6175  0.6175  0.5444
  0.5444  0.4025  0.0876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.77900345
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.15222391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11996407
  PAW double counting   =     10800.71999353   -10825.59438121
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1607.30367280
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36690607 eV

  energy without entropy =     -237.36690607  energy(sigma->0) =     -237.36690607


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




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


    POTLOK:  cpu time      1.9749: real time      1.9850
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.3188: real time     46.6603
 BZINTS: Fermi energy:   -5.564887;  120.000000 electrons
         Band energy:-0.160897E+04;  BLOECHL correction:   -0.006347
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4091: real time      4.4356
    MIXING:  cpu time      0.2126: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     52.9300: real time     53.3094

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.5559922E-02  (-0.5458857E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5050001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.364748      0.000000     -0.645800 electrons x Angstroem
 Tr[quadrupol]     -1385.449680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160431 eV
 added-field ion interaction         15.524825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61240E-01    rms(broyden)= 0.61239E-01
  rms(prec ) = 0.72623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3728
  7.0347  5.8703  5.1445  5.1445  2.4821  2.4821  1.6492  1.6492  1.1625  1.1625
  0.6521  0.6521  0.3427  0.3427  0.8354  0.8354  0.0432  0.7279  0.7279  0.7645
  0.7645  0.1297  0.1889  0.5771  0.5771  0.3813  0.3813  0.5745  0.5745  0.6163
  0.6163  0.5705  0.5083  0.5083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.80892653
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.49817254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10299849
  PAW double counting   =     10799.96936757   -10824.84346868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1608.96540832
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36134614 eV

  energy without entropy =     -237.36134614  energy(sigma->0) =     -237.36134614


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




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


    POTLOK:  cpu time      1.9765: real time      1.9892
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     48.4223: real time     48.7767
 BZINTS: Fermi energy:   -5.582560;  120.000000 electrons
         Band energy:-0.161011E+04;  BLOECHL correction:   -0.005730
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4221: real time      4.4486
    MIXING:  cpu time      0.2208: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time     55.0565: real time     55.4513

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4066157E-02  (-0.1455514E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5086958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.367739      0.000000     -0.647215 electrons x Angstroem
 Tr[quadrupol]     -1385.906352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161135 eV
 added-field ion interaction         15.558847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30501E-01    rms(broyden)= 0.30501E-01
  rms(prec ) = 0.38154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3832
  7.6726  5.6730  5.0967  5.0967  2.4666  2.4666  1.6698  1.6698  1.1788  1.1788
  0.6893  0.9448  0.9448  0.3427  0.3427  0.8347  0.8347  0.0432  0.7259  0.7259
  0.7633  0.7633  0.1297  0.1889  0.3813  0.3813  0.5928  0.5928  0.5724  0.5724
  0.6036  0.6036  0.5853  0.5411  0.5411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.84224479
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.37488287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09226718
  PAW double counting   =     10799.68016696   -10824.55448598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1610.10700087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35727999 eV

  energy without entropy =     -237.35727999  energy(sigma->0) =     -237.35727999


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




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


    POTLOK:  cpu time      1.9739: real time      1.9840
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.3144: real time     46.6484
 BZINTS: Fermi energy:   -5.580095;  120.000000 electrons
         Band energy:-0.161000E+04;  BLOECHL correction:   -0.005389
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4065: real time      4.4390
    MIXING:  cpu time      0.2278: real time      0.2293
    --------------------------------------------
      LOOP:  cpu time     52.9368: real time     53.3151

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.8752438E-03  (-0.1210721E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5089517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.359179      0.000000     -0.643164 electrons x Angstroem
 Tr[quadrupol]     -1385.470883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159124 eV
 added-field ion interaction         15.461473 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28707E-01    rms(broyden)= 0.28707E-01
  rms(prec ) = 0.36279E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3961
  7.6399  5.5132  5.0188  5.0188  2.4686  2.4686  1.4117  1.3450  1.3450  1.5330
  1.5330  1.2351  1.2351  0.3427  0.3427  0.9800  0.9800  0.0432  0.7244  0.7244
  0.1297  0.1889  0.7520  0.7520  0.3813  0.3813  0.6298  0.6298  0.5734  0.5734
  0.6130  0.6130  0.5709  0.5709  0.4980  0.4980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.74688112
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.38451652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09279680
  PAW double counting   =     10799.59813280   -10824.47196374
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1610.00389650
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35815523 eV

  energy without entropy =     -237.35815523  energy(sigma->0) =     -237.35815523


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




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


    POTLOK:  cpu time      1.9352: real time      1.9448
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.5884: real time     49.9534
 BZINTS: Fermi energy:   -5.575627;  120.000000 electrons
         Band energy:-0.160972E+04;  BLOECHL correction:   -0.004239
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4044: real time      4.4362
    MIXING:  cpu time      0.2355: real time      0.2370
    --------------------------------------------
      LOOP:  cpu time     56.1780: real time     56.5860

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2592848E-02  (-0.2335952E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5102536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.327076      0.000000     -0.627973 electrons x Angstroem
 Tr[quadrupol]     -1384.163753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151696 eV
 added-field ion interaction         15.096272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22552E-01    rms(broyden)= 0.22552E-01
  rms(prec ) = 0.29086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3791
  7.5931  5.4470  5.0320  5.0320  2.4640  2.4640  1.6577  1.4911  1.4911  1.4476
  1.4476  1.2209  1.2209  1.0313  1.0313  0.3427  0.3427  0.0432  0.7242  0.7242
  0.7595  0.7595  0.1297  0.1889  0.3813  0.3813  0.5619  0.5619  0.5774  0.5774
  0.6180  0.6180  0.5855  0.5378  0.5378  0.5014  0.5014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.38910933
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.31637925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09892014
  PAW double counting   =     10799.80715480   -10824.68086860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.72309530
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36074808 eV

  energy without entropy =     -237.36074808  energy(sigma->0) =     -237.36074808


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




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


    POTLOK:  cpu time      1.9569: real time      1.9690
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.2727: real time     46.6459
 BZINTS: Fermi energy:   -5.576637;  120.000000 electrons
         Band energy:-0.160976E+04;  BLOECHL correction:   -0.004470
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.3997: real time      4.4245
    MIXING:  cpu time      0.2479: real time      0.2491
    --------------------------------------------
      LOOP:  cpu time     52.8914: real time     53.3027

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1024080E-02  (-0.2934134E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5100391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.336852      0.000000     -0.632599 electrons x Angstroem
 Tr[quadrupol]     -1384.574797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153939 eV
 added-field ion interaction         15.207480 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23198E-01    rms(broyden)= 0.23198E-01
  rms(prec ) = 0.29906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3644
  7.4674  5.4035  5.1483  5.1483  2.4302  2.4302  1.8541  1.5805  1.5805  1.4654
  1.4654  1.1544  1.1544  1.0481  1.0481  0.3427  0.3427  0.0432  0.7242  0.7242
  0.7626  0.7626  0.1297  0.1889  0.5459  0.5459  0.3813  0.3813  0.5733  0.5733
  0.5769  0.5769  0.6207  0.6207  0.5805  0.5158  0.5158  0.4398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.49807404
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.38300463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09739339
  PAW double counting   =     10799.74698342   -10824.62057563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.76300538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35972400 eV

  energy without entropy =     -237.35972400  energy(sigma->0) =     -237.35972400


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




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


    POTLOK:  cpu time      1.9683: real time      1.9785
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.3063: real time     45.6637
 BZINTS: Fermi energy:   -5.580525;  120.000000 electrons
         Band energy:-0.160998E+04;  BLOECHL correction:   -0.004381
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4089: real time      4.4353
    MIXING:  cpu time      0.2556: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time     51.9535: real time     52.3492

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1898242E-02  (-0.2920011E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5102538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.348214      0.000000     -0.637975 electrons x Angstroem
 Tr[quadrupol]     -1385.116443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156567 eV
 added-field ion interaction         15.336730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22446E-01    rms(broyden)= 0.22446E-01
  rms(prec ) = 0.28848E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3705
  7.2776  5.3405  5.4080  5.4080  2.1162  2.4064  2.4064  1.6273  1.6273  1.5158
  1.5158  1.1263  1.1263  0.9854  0.9854  0.3427  0.3427  0.7763  0.7763  0.0432
  0.7243  0.7243  0.7607  0.7607  0.1297  0.1889  0.3813  0.3813  0.6028  0.6028
  0.5754  0.5754  0.6183  0.6183  0.5822  0.5428  0.5428  0.4913  0.4913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.62469565
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.28254759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09365999
  PAW double counting   =     10799.61581301   -10824.48920100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.98465662
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35782576 eV

  energy without entropy =     -237.35782576  energy(sigma->0) =     -237.35782576


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




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


    POTLOK:  cpu time      1.9739: real time      1.9862
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.9172: real time     47.2660
 BZINTS: Fermi energy:   -5.587093;  120.000000 electrons
         Band energy:-0.161030E+04;  BLOECHL correction:   -0.003937
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.3771: real time      4.4021
    MIXING:  cpu time      0.2643: real time      0.2665
    --------------------------------------------
      LOOP:  cpu time     53.5467: real time     53.9350

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2275623E-02  (-0.5521838E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5107761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.357471      0.000000     -0.642356 electrons x Angstroem
 Tr[quadrupol]     -1385.719190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158724 eV
 added-field ion interaction         15.442036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22284E-01    rms(broyden)= 0.22284E-01
  rms(prec ) = 0.27773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4152
  7.2673  5.8750  5.8750  5.2077  2.4661  2.4010  2.4010  1.7143  1.7143  1.5711
  1.5711  1.0893  1.0893  1.2201  1.2201  0.3427  0.3427  1.0012  1.0012  0.0432
  0.7244  0.7244  0.1297  0.1889  0.7619  0.7619  0.6726  0.6726  0.3813  0.3813
  0.5707  0.5707  0.5988  0.5988  0.6175  0.6175  0.5819  0.5819  0.5287  0.5287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.72784476
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81103.06860353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08974912
  PAW double counting   =     10799.63873647   -10824.51204710
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1610.29564065
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35555013 eV

  energy without entropy =     -237.35555013  energy(sigma->0) =     -237.35555013


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




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


    POTLOK:  cpu time      1.9608: real time      1.9737
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6986: real time     46.0564
 BZINTS: Fermi energy:   -5.583277;  120.000000 electrons
         Band energy:-0.161030E+04;  BLOECHL correction:   -0.004041
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4185: real time      4.4501
    MIXING:  cpu time      0.2760: real time      0.2774
    --------------------------------------------
      LOOP:  cpu time     52.3682: real time     52.7720

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2732113E-02  (-0.5987834E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5106063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.339406      0.000000     -0.633808 electrons x Angstroem
 Tr[quadrupol]     -1384.707743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154528 eV
 added-field ion interaction         15.236537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22202E-01    rms(broyden)= 0.22202E-01
  rms(prec ) = 0.28163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4610
  7.2308  6.7249  6.7249  4.9843  2.8146  2.3794  2.3794  1.8942  1.8942  1.6882
  1.6882  1.1584  1.1584  1.2414  1.2414  1.0276  1.0276  0.3427  0.3427  0.0432
  0.7245  0.7245  0.7269  0.7269  0.7563  0.7563  0.1297  0.1889  0.3813  0.3813
  0.6283  0.6283  0.5728  0.5728  0.6168  0.6168  0.5986  0.5738  0.5738  0.5184
  0.5184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.52654135
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.87132198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09221267
  PAW double counting   =     10799.50217431   -10824.37518447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1610.29711494
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35828225 eV

  energy without entropy =     -237.35828225  energy(sigma->0) =     -237.35828225


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




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


    POTLOK:  cpu time      1.9237: real time      1.9347
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     48.0693: real time     48.4467
 BZINTS: Fermi energy:   -5.581636;  120.000000 electrons
         Band energy:-0.161051E+04;  BLOECHL correction:   -0.004112
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4071: real time      4.4334
    MIXING:  cpu time      0.2860: real time      0.2878
    --------------------------------------------
      LOOP:  cpu time     54.7000: real time     55.1167

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2794563E-02  (-0.1091435E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5105032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.319625      0.000000     -0.624447 electrons x Angstroem
 Tr[quadrupol]     -1383.604652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149997 eV
 added-field ion interaction         15.011520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22829E-01    rms(broyden)= 0.22829E-01
  rms(prec ) = 0.29087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4238
  7.1645  6.4773  6.4773  5.0527  2.7024  2.3646  2.3646  1.8638  1.8638  1.6859
  1.6859  1.1369  1.1369  0.5825  1.2351  1.2351  0.3427  0.3427  1.0260  1.0260
  0.0432  0.1297  0.1889  0.7245  0.7245  0.7296  0.7296  0.7574  0.7574  0.3813
  0.3813  0.6405  0.6405  0.5728  0.5728  0.6215  0.6215  0.6078  0.5834  0.5834
  0.5212  0.5212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.30605536
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81102.44320182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09382284
  PAW double counting   =     10799.47600509   -10824.34895795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1610.50921113
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36107681 eV

  energy without entropy =     -237.36107681  energy(sigma->0) =     -237.36107681


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




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


    POTLOK:  cpu time      1.9749: real time      1.9855
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.5170: real time     47.8558
 BZINTS: Fermi energy:   -5.572571;  120.000000 electrons
         Band energy:-0.160926E+04;  BLOECHL correction:   -0.005511
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4224: real time      4.4494
    MIXING:  cpu time      0.2959: real time      0.2973
    --------------------------------------------
      LOOP:  cpu time     54.2246: real time     54.6024

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2416738E-02  (-0.8909983E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5082804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.360882      0.000000     -0.643970 electrons x Angstroem
 Tr[quadrupol]     -1385.714865

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159523 eV
 added-field ion interaction         15.480838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31891E-01    rms(broyden)= 0.31891E-01
  rms(prec ) = 0.39978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4375
  7.3108  6.7075  6.7075  4.9764  2.8569  2.3856  2.3856  1.8935  1.8935  1.6541
  1.6541  1.1635  1.1635  1.2318  1.2318  0.9212  0.9212  0.3427  0.3427  1.0119
  1.0119  0.0432  0.7245  0.7245  0.7176  0.7176  0.7566  0.7566  0.1297  0.1889
  0.3813  0.3813  0.6455  0.6455  0.5727  0.5727  0.6257  0.6257  0.6124  0.5887
  0.5887  0.5226  0.5226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.76584759
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.15614859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09795941
  PAW double counting   =     10799.49803160   -10824.37118357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.25757732
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35866007 eV

  energy without entropy =     -237.35866007  energy(sigma->0) =     -237.35866007


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




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


    POTLOK:  cpu time      1.9899: real time      2.0005
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.9009: real time     48.3760
 BZINTS: Fermi energy:   -5.564637;  120.000000 electrons
         Band energy:-0.160842E+04;  BLOECHL correction:   -0.006430
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4127: real time      4.4388
    MIXING:  cpu time      0.3061: real time      0.3077
    --------------------------------------------
      LOOP:  cpu time     54.6244: real time     55.1377

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5234987E-03  (-0.5224177E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5049552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381301      0.000000     -0.653632 electrons x Angstroem
 Tr[quadrupol]     -1386.748296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164346 eV
 added-field ion interaction         15.713115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57770E-01    rms(broyden)= 0.57770E-01
  rms(prec ) = 0.68814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4594
  7.2317  6.9370  6.9370  4.8736  3.0071  2.0057  2.0057  2.3987  2.3987  1.5850
  1.5850  1.6545  1.6545  1.0942  1.0942  1.2251  1.2251  0.3427  0.3427  1.0095
  1.0095  0.0432  0.7245  0.7245  0.1297  0.1889  0.7430  0.7430  0.7519  0.7519
  0.3813  0.3813  0.6583  0.6583  0.5731  0.5731  0.6224  0.6224  0.6067  0.5847
  0.5847  0.5231  0.5231  0.5022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99330163
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.22233625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10343314
  PAW double counting   =     10799.73133587   -10824.60472820
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1608.42460056
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35918357 eV

  energy without entropy =     -237.35918357  energy(sigma->0) =     -237.35918357


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




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


    POTLOK:  cpu time      1.9905: real time      2.0015
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     44.5141: real time     44.8365
 BZINTS: Fermi energy:   -5.567606;  120.000000 electrons
         Band energy:-0.160871E+04;  BLOECHL correction:   -0.006509
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4206: real time      4.4477
    MIXING:  cpu time      0.2834: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     51.2236: real time     51.5856

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1077511E-03  (-0.2395387E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5043984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.385041      0.000000     -0.655402 electrons x Angstroem
 Tr[quadrupol]     -1387.108491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165237 eV
 added-field ion interaction         15.755660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62232E-01    rms(broyden)= 0.62232E-01
  rms(prec ) = 0.73892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6576
 16.4951  6.2591  3.8620  3.8620  2.4170  2.4170  2.5737  2.5737  2.0351  2.0351
  1.5153  1.5153  0.9258  0.9258  1.1337  1.1337  0.0012  0.9514  0.9514  0.0956
  0.4122  0.4122  0.8888  0.8888  0.6130  0.6130  0.3181  0.3181  0.8804  0.7812
  0.7812  0.6923  0.6923  0.6841  0.6841  0.5803  0.5803  0.6819  0.5618  0.5618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.03495570
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.97823407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10015870
  PAW double counting   =     10799.56061099   -10824.43353383
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1608.70744410
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35907582 eV

  energy without entropy =     -237.35907582  energy(sigma->0) =     -237.35907582


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




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


    POTLOK:  cpu time      2.0176: real time      2.0281
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.4787: real time     47.8551
 BZINTS: Fermi energy:   -5.580658;  120.000000 electrons
         Band energy:-0.160963E+04;  BLOECHL correction:   -0.013630
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4232: real time      4.4546
    MIXING:  cpu time      0.2743: real time      0.2760
    --------------------------------------------
      LOOP:  cpu time     54.2080: real time     54.6280

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.7237243E-02  (-0.5307541E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4994853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412394      0.000000     -0.668346 electrons x Angstroem
 Tr[quadrupol]     -1389.344945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171828 eV
 added-field ion interaction         16.066821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68219E-01    rms(broyden)= 0.68219E-01
  rms(prec ) = 0.80152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6312
 16.4528  6.6773  4.0964  4.0964  2.5033  2.5033  2.0331  2.0331  1.9878  1.9878
  1.5602  1.5602  1.2137  1.2137  0.8843  0.8843  0.9999  0.9999  0.0018  0.1165
  0.2824  0.2824  0.8493  0.8493  0.8912  0.8912  0.2990  0.5934  0.5934  0.6658
  0.6658  0.7233  0.7233  0.7266  0.7266  0.4397  0.5725  0.5725  0.5626  0.5626
  0.6009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33952531
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.36063562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08757271
  PAW double counting   =     10799.18317780   -10824.05514734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.62521672
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36631306 eV

  energy without entropy =     -237.36631306  energy(sigma->0) =     -237.36631306


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




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


    POTLOK:  cpu time      2.0195: real time      2.0300
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.7734: real time     48.1660
 BZINTS: Fermi energy:   -5.589289;  120.000000 electrons
         Band energy:-0.160924E+04;  BLOECHL correction:   -0.011581
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4404: real time      4.4671
    MIXING:  cpu time      0.2866: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time     54.5342: real time     54.9658

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5347621E-02  (-0.5785810E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4925107 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.424269      0.000000     -0.673965 electrons x Angstroem
 Tr[quadrupol]     -1390.136391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174730 eV
 added-field ion interaction         16.201906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76648E-01    rms(broyden)= 0.76648E-01
  rms(prec ) = 0.95878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6162
 16.2647  6.2579  4.3752  4.3752  2.5822  2.5822  1.9349  1.9349  2.0532  1.8291
  1.6117  1.6117  0.7883  0.7883  1.2450  1.2450  1.0137  1.0137  0.9931  0.9931
  0.0033  0.0726  0.3358  0.3358  0.2902  0.2902  0.6265  0.6265  0.7757  0.7757
  0.8779  0.8779  0.7339  0.7339  0.7514  0.7514  0.5671  0.5671  0.5603  0.5603
  0.6359  0.6359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.47170890
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81104.88444977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08782226
  PAW double counting   =     10799.44538910   -10824.31781664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.23872534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37166069 eV

  energy without entropy =     -237.37166069  energy(sigma->0) =     -237.37166069


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




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


    POTLOK:  cpu time      2.0195: real time      2.0376
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     48.9711: real time     49.3626
 BZINTS: Fermi energy:   -5.588250;  120.000000 electrons
         Band energy:-0.160829E+04;  BLOECHL correction:   -0.006308
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4046: real time      4.4340
    MIXING:  cpu time      0.2928: real time      0.2950
    --------------------------------------------
      LOOP:  cpu time     55.7027: real time     56.1441

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1724443E-01  (-0.1088303E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5131096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397105      0.000000     -0.661111 electrons x Angstroem
 Tr[quadrupol]     -1388.741932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168128 eV
 added-field ion interaction         15.892896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15756E-01    rms(broyden)= 0.15753E-01
  rms(prec ) = 0.18841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6182
 16.1095  6.8093  4.5482  4.5482  2.7090  2.7090  2.1790  1.8423  1.8423  1.7470
  1.4822  1.4822  0.7473  0.7473  1.1211  1.1211  1.2764  1.2764  1.1873  1.1873
  0.0033  0.0777  0.8794  0.8794  0.7718  0.7718  0.3040  0.3040  0.6259  0.6259
  0.3297  0.3297  0.7349  0.7349  0.4397  0.6914  0.6914  0.7304  0.5660  0.5660
  0.5926  0.6359  0.6257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16930020
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81105.51862082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09845301
  PAW double counting   =     10799.80915577   -10824.68219935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1608.29491588
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35441625 eV

  energy without entropy =     -237.35441625  energy(sigma->0) =     -237.35441625


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




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


    POTLOK:  cpu time      2.0016: real time      2.0144
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.7999: real time     51.1802
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.586662;  120.040432 electrons
         Band energy:-0.160762E+04;  BLOECHL correction:   -0.002837
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      4.3958: real time      4.4216
    MIXING:  cpu time      0.3066: real time      0.3083
    --------------------------------------------
      LOOP:  cpu time     57.5160: real time     57.9367

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1914418E-02  (-0.2199983E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5159057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.366103      0.000000     -0.646441 electrons x Angstroem
 Tr[quadrupol]     -1387.142284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160749 eV
 added-field ion interaction         15.540229 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29118E-01    rms(broyden)= 0.29118E-01
  rms(prec ) = 0.35250E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5997
 14.9704  7.6205  4.5797  4.5797  2.6057  2.6057  1.9454  1.9454  2.1896  1.7606
  1.6132  1.6132  0.7142  0.7142  1.3339  1.3339  1.2344  1.2344  0.9719  0.9719
  0.0033  0.0735  0.9025  0.9025  0.8078  0.8078  0.3647  0.3647  0.2775  0.2775
  0.6591  0.6591  0.6243  0.6243  0.7489  0.7489  0.6923  0.6923  0.5836  0.5836
  0.6647  0.5802  0.5802  0.6245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.82401270
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.09261280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11257500
  PAW double counting   =     10800.77148452   -10825.64634822
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1607.38985267
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35633067 eV

  energy without entropy =     -237.35633067  energy(sigma->0) =     -237.35633067


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




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


    POTLOK:  cpu time      2.0146: real time      2.0249
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.7458: real time     49.1076
 BZINTS: Fermi energy:   -5.575844;  120.000000 electrons
         Band energy:-0.160640E+04;  BLOECHL correction:   -0.004712
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4157: real time      4.4416
    MIXING:  cpu time      0.2836: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     55.4740: real time     55.8735

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1303035E-02  (-0.6034474E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5133181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.368755      0.000000     -0.647695 electrons x Angstroem
 Tr[quadrupol]     -1387.139603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161374 eV
 added-field ion interaction         15.570396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13323E-01    rms(broyden)= 0.13323E-01
  rms(prec ) = 0.18981E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4311
 12.9793  3.8939  2.5521  2.5521  2.2836  2.2836  2.3572  1.5458  1.5458  1.7834
  1.7834  1.2871  1.2871  1.3942  1.3942  1.5301  1.5301  0.3336  0.3336  0.0006
  0.8382  0.8382  0.1463  0.2792  0.2792  0.8742  0.8742  0.7019  0.7019  0.8501
  0.8501  0.6181  0.6181  0.4625  0.4625  0.5884  0.5884  0.7668  0.7241  0.5304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.85355463
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.12735398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12357285
  PAW double counting   =     10801.13284993   -10826.00822564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.39644230
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35763371 eV

  energy without entropy =     -237.35763371  energy(sigma->0) =     -237.35763371


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




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


    POTLOK:  cpu time      2.0224: real time      2.0330
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.3072: real time     46.6615
 BZINTS: Fermi energy:   -5.580213;  120.000000 electrons
         Band energy:-0.160669E+04;  BLOECHL correction:   -0.004672
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4256: real time      4.4542
    MIXING:  cpu time      0.2762: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     53.0457: real time     53.4406

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2687935E-03  (-0.1490359E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5135375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371436      0.000000     -0.648964 electrons x Angstroem
 Tr[quadrupol]     -1387.393164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162007 eV
 added-field ion interaction         15.600898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14428E-01    rms(broyden)= 0.14428E-01
  rms(prec ) = 0.20002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4349
 12.9926  3.8200  2.5481  2.5481  2.1234  2.1234  2.2424  1.7869  1.7869  1.8773
  1.8773  1.7841  1.0851  1.0851  1.5031  1.3329  1.3329  1.1894  0.9273  0.9273
  0.0006  0.8427  0.8427  0.0745  0.4019  0.4019  0.2730  0.2730  0.5734  0.5734
  0.8496  0.8496  0.6705  0.6705  0.5087  0.7279  0.7279  0.6113  0.6113  0.7543
  0.6993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88342388
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.86085129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12081721
  PAW double counting   =     10801.09049129   -10825.96551476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.69014206
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35736491 eV

  energy without entropy =     -237.35736491  energy(sigma->0) =     -237.35736491


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




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


    POTLOK:  cpu time      2.0276: real time      2.0385
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     47.2148: real time     47.5609
 BZINTS: Fermi energy:   -5.579822;  120.000000 electrons
         Band energy:-0.160664E+04;  BLOECHL correction:   -0.004955
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4103: real time      4.4376
    MIXING:  cpu time      0.2852: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     53.9529: real time     54.3387

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3583786E-03  (-0.1454328E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5131989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371141      0.000000     -0.648824 electrons x Angstroem
 Tr[quadrupol]     -1387.397631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161937 eV
 added-field ion interaction         15.597539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13029E-01    rms(broyden)= 0.13029E-01
  rms(prec ) = 0.18628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4468
 12.6865  4.1661  2.6267  2.6267  2.4468  2.4468  2.7878  1.9861  1.9861  1.5394
  1.5394  1.1527  1.1527  1.6044  1.5528  1.5528  1.2879  1.2879  0.9418  0.9418
  0.0004  0.2980  0.2980  0.8349  0.8349  0.1228  0.6387  0.6387  0.3038  0.3038
  0.8693  0.8693  0.7407  0.7407  0.4551  0.4551  0.6749  0.6749  0.7421  0.6295
  0.6295  0.6962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.88013438
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.91385214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151916
  PAW double counting   =     10801.07647298   -10825.95131746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.63509101
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35772329 eV

  energy without entropy =     -237.35772329  energy(sigma->0) =     -237.35772329


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




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


    POTLOK:  cpu time      2.0497: real time      2.0612
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     46.8996: real time     47.2642
 BZINTS: Fermi energy:   -5.580282;  120.000000 electrons
         Band energy:-0.160667E+04;  BLOECHL correction:   -0.005613
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4127: real time      4.4390
    MIXING:  cpu time      0.2964: real time      0.2983
    --------------------------------------------
      LOOP:  cpu time     53.6728: real time     54.0771

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4096947E-03  (-0.1815224E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5124739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.373505      0.000000     -0.649943 electrons x Angstroem
 Tr[quadrupol]     -1387.540716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162496 eV
 added-field ion interaction         15.624434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10785E-01    rms(broyden)= 0.10785E-01
  rms(prec ) = 0.16519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4432
 12.5915  2.7096  2.7096  3.7594  2.3864  2.3864  2.4545  2.3819  2.3819  1.8812
  1.5102  1.5102  1.5856  1.5065  1.1110  1.1110  1.3194  1.3194  1.1053  1.1053
  0.5335  0.5335  0.0010  0.1078  0.2689  0.2689  0.7915  0.7915  0.8899  0.8899
  0.2698  0.7344  0.7344  0.6664  0.6664  0.4045  0.7354  0.7354  0.7463  0.6123
  0.6123  0.5641  0.6741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.90647055
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.90818942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12082407
  PAW double counting   =     10800.99178187   -10825.86638138
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.66704947
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35813299 eV

  energy without entropy =     -237.35813299  energy(sigma->0) =     -237.35813299


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




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


    POTLOK:  cpu time      2.0608: real time      2.0727
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     45.3867: real time     45.7409
 BZINTS: Fermi energy:   -5.581303;  120.000000 electrons
         Band energy:-0.160671E+04;  BLOECHL correction:   -0.006099
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4057: real time      4.4348
    MIXING:  cpu time      0.3043: real time      0.3064
    --------------------------------------------
      LOOP:  cpu time     52.1726: real time     52.5700

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3910023E-03  (-0.2925473E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5119943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.374619      0.000000     -0.650470 electrons x Angstroem
 Tr[quadrupol]     -1387.721324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162760 eV
 added-field ion interaction         15.637105 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10814E-01    rms(broyden)= 0.10814E-01
  rms(prec ) = 0.16455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4803
 12.5416  4.4977  3.5733  1.5652  1.9606  1.9606  2.1401  2.1401  2.4433  2.4433
  2.4445  1.7646  1.7646  1.5048  1.5048  1.5383  1.3010  1.3010  0.8968  0.8968
  0.8077  0.8077  0.0016  0.0550  0.9654  0.9654  0.2806  0.2806  0.2661  0.7006
  0.7006  0.8842  0.8842  0.6579  0.6579  0.8321  0.8321  0.4741  0.4741  0.6883
  0.6883  0.7485  0.6914  0.6034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.91887790
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.87843003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12005092
  PAW double counting   =     10801.00353951   -10825.87802548
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.70894760
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35852399 eV

  energy without entropy =     -237.35852399  energy(sigma->0) =     -237.35852399


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




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


    POTLOK:  cpu time      2.0524: real time      2.0674
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.3972: real time     48.7976
 BZINTS: Fermi energy:   -5.585069;  120.000000 electrons
         Band energy:-0.160693E+04;  BLOECHL correction:   -0.004852
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4082: real time      4.4353
    MIXING:  cpu time      0.2836: real time      0.2852
    --------------------------------------------
      LOOP:  cpu time     55.1559: real time     55.5999

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1376179E-02  (-0.1171887E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5134501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375174      0.000000     -0.650733 electrons x Angstroem
 Tr[quadrupol]     -1387.992861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162891 eV
 added-field ion interaction         15.643424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13827E-01    rms(broyden)= 0.13827E-01
  rms(prec ) = 0.19346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5025
 14.2037  2.5027  2.5027  2.9917  2.9917  2.3586  2.0189  2.0189  2.0439  2.0439
  1.6565  1.6565  1.7553  1.7553  1.1015  1.1015  0.1760  0.1760  1.4018  0.0051
  1.1701  1.1701  0.2052  0.2052  0.8691  0.8691  0.7900  0.7900  0.9101  0.9101
  0.3128  0.4292  0.4292  0.6482  0.6482  0.6071  0.6071  0.6595  0.6595  0.7475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92506530
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.66054724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11676943
  PAW double counting   =     10800.88085365   -10825.75516660
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.92853315
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35714781 eV

  energy without entropy =     -237.35714781  energy(sigma->0) =     -237.35714781


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




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


    POTLOK:  cpu time      2.0521: real time      2.0626
    SETDIJ:  cpu time      0.0069: real time      0.0071
     EDDAV:  cpu time     43.8753: real time     44.2335
 BZINTS: Fermi energy:   -5.585026;  120.000000 electrons
         Band energy:-0.160692E+04;  BLOECHL correction:   -0.004909
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4118: real time      4.4372
    MIXING:  cpu time      0.2744: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time     50.6290: real time     51.0246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1096987E-04  (-0.1534912E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5133728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.375456      0.000000     -0.650867 electrons x Angstroem
 Tr[quadrupol]     -1388.114138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162958 eV
 added-field ion interaction         15.646634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13556E-01    rms(broyden)= 0.13556E-01
  rms(prec ) = 0.19071E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5078
 14.6251  2.4938  2.4938  3.1236  2.5018  2.5018  2.0682  2.0682  2.0238  1.8882
  1.8882  1.5183  1.5183  1.7322  1.7322  1.2788  1.2788  0.5546  0.5546  1.1340
  1.1340  0.0038  0.8926  0.8926  0.1239  0.2577  0.2577  0.2509  0.8307  0.8307
  0.9938  0.4742  0.4742  0.7666  0.7666  0.6257  0.6257  0.6360  0.6360  0.6912
  0.6782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92820827
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.66720482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11634898
  PAW double counting   =     10800.84434034   -10825.71858506
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.92465536
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35713684 eV

  energy without entropy =     -237.35713684  energy(sigma->0) =     -237.35713684


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




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


    POTLOK:  cpu time      2.0447: real time      2.0597
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.2478: real time     38.5504
 BZINTS: Fermi energy:   -5.585535;  120.000000 electrons
         Band energy:-0.160692E+04;  BLOECHL correction:   -0.004678
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4019: real time      4.4298
    MIXING:  cpu time      0.2819: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     44.9905: real time     45.3376

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.4817195E-03  (-0.1949488E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5136418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377231      0.000000     -0.651706 electrons x Angstroem
 Tr[quadrupol]     -1388.275279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163379 eV
 added-field ion interaction         15.666816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14801E-01    rms(broyden)= 0.14801E-01
  rms(prec ) = 0.20292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5214
 14.4800  2.4530  2.4530  3.2517  3.2517  2.3011  2.3011  1.9801  1.9801  2.4110
  1.5349  1.5349  1.9022  1.9022  1.6026  1.6026  1.0824  1.0824  0.4360  0.4360
  0.0044  1.1113  1.1113  0.8421  0.8421  0.9521  0.9521  0.1873  0.1873  0.5671
  0.5671  0.3295  0.3295  0.8768  0.6545  0.6545  0.4881  0.7315  0.6404  0.6404
  0.6253  0.6253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.94796952
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.69170025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11591349
  PAW double counting   =     10800.81079347   -10825.68500678
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.91903537
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35665512 eV

  energy without entropy =     -237.35665512  energy(sigma->0) =     -237.35665512


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




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


    POTLOK:  cpu time      2.0543: real time      2.0646
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     34.3757: real time     34.6384
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.585690;  120.077538 electrons
         Band energy:-0.160728E+04;  BLOECHL correction:   -0.004229
       DOS:  cpu time      0.0066: real time      0.0068
    CHARGE:  cpu time      4.4086: real time      4.4342
    MIXING:  cpu time      0.2941: real time      0.2956
    --------------------------------------------
      LOOP:  cpu time     41.1449: real time     41.4451

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.6783901E-03  (-0.2663718E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5138632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378964      0.000000     -0.652526 electrons x Angstroem
 Tr[quadrupol]     -1388.479344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163790 eV
 added-field ion interaction         15.686533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16246E-01    rms(broyden)= 0.16246E-01
  rms(prec ) = 0.21659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5146
 14.7281  3.6654  3.4403  3.4403  1.5982  2.3995  2.3995  2.4069  1.5938  1.5938
  1.8502  1.8502  1.9219  1.9219  1.5338  1.5338  1.1677  1.1677  0.5150  0.5150
  0.0031  0.9895  0.9895  1.0130  1.0130  0.0700  0.1594  0.1594  0.8265  0.8265
  0.6238  0.6238  0.2917  0.6635  0.6635  0.8424  0.4327  0.4327  0.6234  0.6234
  0.6878  0.6878  0.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96727506
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.78204505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11605817
  PAW double counting   =     10800.80798212   -10825.68220252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.84745532
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35597673 eV

  energy without entropy =     -237.35597673  energy(sigma->0) =     -237.35597673


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




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


    POTLOK:  cpu time      2.0472: real time      2.0578
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     37.3915: real time     37.6634
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.585924;  119.999135 electrons
         Band energy:-0.160689E+04;  BLOECHL correction:   -0.004667
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      4.4167: real time      4.4483
    MIXING:  cpu time      0.3034: real time      0.3053
    --------------------------------------------
      LOOP:  cpu time     44.1713: real time     44.4874

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.6231692E-03  (-0.1575839E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5137624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.377659      0.000000     -0.651909 electrons x Angstroem
 Tr[quadrupol]     -1388.412556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163481 eV
 added-field ion interaction         15.671694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15509E-01    rms(broyden)= 0.15509E-01
  rms(prec ) = 0.20986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5222
 14.6877  2.9910  3.8405  3.8405  2.0809  2.6238  2.3846  2.3846  1.6727  1.6727
  1.8559  1.8559  1.8651  1.8651  0.4283  1.5168  1.5168  1.0574  1.0574  0.6208
  0.6208  0.0039  1.0225  1.0225  0.9627  0.9627  0.8285  0.8285  0.2796  0.2796
  0.1550  0.8252  0.8252  0.3459  0.3459  0.8695  0.4272  0.6083  0.6083  0.6269
  0.6269  0.7356  0.6740  0.6740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95274635
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.72041005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11589878
  PAW double counting   =     10800.81096001   -10825.68516100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.89504479
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35659990 eV

  energy without entropy =     -237.35659990  energy(sigma->0) =     -237.35659990


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




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


    POTLOK:  cpu time      2.0464: real time      2.0569
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.8508: real time     39.1385
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.587325;  120.068141 electrons
         Band energy:-0.160730E+04;  BLOECHL correction:   -0.003922
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      4.3851: real time      4.4127
    MIXING:  cpu time      0.2830: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     45.5777: real time     45.9054

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.8042899E-03  (-0.3405744E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5143628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378423      0.000000     -0.652271 electrons x Angstroem
 Tr[quadrupol]     -1388.558593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163662 eV
 added-field ion interaction         15.680381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19316E-01    rms(broyden)= 0.19316E-01
  rms(prec ) = 0.24779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4731
 10.2657  3.8638  3.8054  3.5581  3.5581  2.0850  2.0850  1.0780  1.9476  1.9476
  1.2754  1.2754  1.4937  1.4937  1.4588  1.4588  1.3425  1.3425  1.0615  1.0615
  0.3026  0.3026  0.0084  0.1057  0.1057  0.9726  0.9726  1.1357  1.1357  0.9564
  0.2039  0.3385  0.3385  0.7080  0.7080  0.6009  0.6009  0.6385  0.6385  0.6913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96125165
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.70100943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11523539
  PAW double counting   =     10800.78142617   -10825.65564019
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.92147000
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35579561 eV

  energy without entropy =     -237.35579561  energy(sigma->0) =     -237.35579561


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




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


    POTLOK:  cpu time      2.0506: real time      2.0608
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.0427: real time     37.3492
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.587039;  119.990791 electrons
         Band energy:-0.160684E+04;  BLOECHL correction:   -0.004350
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      4.3865: real time      4.4146
    MIXING:  cpu time      0.2704: real time      0.2724
    --------------------------------------------
      LOOP:  cpu time     43.7628: real time     44.1097

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1903501E-03  (-0.3585937E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5142042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.380277      0.000000     -0.653148 electrons x Angstroem
 Tr[quadrupol]     -1388.581920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164102 eV
 added-field ion interaction         15.701467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18048E-01    rms(broyden)= 0.18048E-01
  rms(prec ) = 0.23570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4716
 10.2459  3.9757  3.8412  3.6236  3.6236  2.0699  2.0699  0.7351  1.9794  1.9794
  1.7213  1.7213  1.6237  1.6237  1.1017  1.1017  0.6466  0.6466  1.3666  1.0711
  1.0711  1.0940  1.0940  1.0002  1.0002  1.0892  0.9938  0.0054  0.1154  0.1154
  0.3750  0.3750  0.2494  0.4047  0.6514  0.6514  0.6309  0.6309  0.6870  0.6870
  0.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.98189773
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.75305143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11524677
  PAW double counting   =     10800.75862403   -10825.63280454
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.89030932
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35598596 eV

  energy without entropy =     -237.35598596  energy(sigma->0) =     -237.35598596


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




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


    POTLOK:  cpu time      2.0498: real time      2.0627
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.8217: real time     42.1442
 BZINTS: Fermi energy:   -5.584002;  120.000000 electrons
         Band energy:-0.160668E+04;  BLOECHL correction:   -0.005250
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4112: real time      4.4372
    MIXING:  cpu time      0.2839: real time      0.2858
    --------------------------------------------
      LOOP:  cpu time     48.5803: real time     48.9437

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1082562E-02  (-0.2247986E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5132129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378185      0.000000     -0.652158 electrons x Angstroem
 Tr[quadrupol]     -1388.471918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163605 eV
 added-field ion interaction         15.677678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12923E-01    rms(broyden)= 0.12923E-01
  rms(prec ) = 0.18483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4870
 10.3657  3.7463  3.7266  3.5288  3.5288  1.4831  2.2534  2.2534  2.0219  2.0219
  1.6828  1.6828  1.5458  1.5458  1.6410  1.6410  1.2312  1.2312  1.0455  1.0455
  1.2903  0.4639  0.4639  0.0058  0.1625  0.1625  1.1694  0.1099  0.8037  0.8037
  0.2537  0.8791  0.8791  0.7412  0.7412  0.4226  0.7988  0.6110  0.6110  0.5957
  0.5957  0.6654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95860505
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.94826472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11784046
  PAW double counting   =     10800.83310882   -10825.70729440
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.67547453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35706852 eV

  energy without entropy =     -237.35706852  energy(sigma->0) =     -237.35706852


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




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


    POTLOK:  cpu time      2.0486: real time      2.0610
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.2988: real time     43.6526
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.585835;  119.986486 electrons
         Band energy:-0.160658E+04;  BLOECHL correction:   -0.004287
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      4.3917: real time      4.4179
    MIXING:  cpu time      0.2934: real time      0.2949
    --------------------------------------------
      LOOP:  cpu time     50.0450: real time     50.4389

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1046442E-02  (-0.1734796E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5143840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378781      0.000000     -0.652440 electrons x Angstroem
 Tr[quadrupol]     -1388.665244

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163747 eV
 added-field ion interaction         15.684448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18583E-01    rms(broyden)= 0.18583E-01
  rms(prec ) = 0.24332E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4704
  9.4400  3.7503  3.8521  3.6888  3.6888  1.4699  2.2647  2.2647  2.1114  2.1114
  1.8852  1.8852  1.7349  1.7349  1.5323  1.5323  0.8957  0.8957  1.1923  1.1923
  1.0519  1.0519  0.0054  0.0862  0.0862  0.1574  0.1574  1.1154  1.1154  0.2543
  0.8280  0.8280  0.8623  0.8623  0.6705  0.6705  0.4150  0.5887  0.5887  0.7654
  0.6301  0.6301  0.6837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96523403
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81106.97478469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11734664
  PAW double counting   =     10800.85045865   -10825.72477940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.65390811
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35602208 eV

  energy without entropy =     -237.35602208  energy(sigma->0) =     -237.35602208


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




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


    POTLOK:  cpu time      2.0504: real time      2.0615
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.2473: real time     44.5675
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.585729;  119.981610 electrons
         Band energy:-0.160649E+04;  BLOECHL correction:   -0.004157
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      4.3857: real time      4.4107
    MIXING:  cpu time      0.3060: real time      0.3075
    --------------------------------------------
      LOOP:  cpu time     51.0019: real time     51.3597

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1434760E-03  (-0.3503653E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5146131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378918      0.000000     -0.652505 electrons x Angstroem
 Tr[quadrupol]     -1388.713657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163779 eV
 added-field ion interaction         15.686006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20018E-01    rms(broyden)= 0.20018E-01
  rms(prec ) = 0.25885E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4413
  9.4114  2.9470  4.0161  3.5632  3.5632  2.0797  2.2261  2.2261  2.1290  2.1290
  1.9274  1.9274  1.7104  1.7104  1.5564  1.5564  1.2635  1.2635  0.8635  0.8635
  0.1850  1.0407  1.0407  0.0024  0.1957  0.1957  1.1188  1.1188  0.1647  0.1647
  0.2481  0.8286  0.8286  0.8564  0.8564  0.6598  0.6598  0.4664  0.5865  0.5865
  0.7124  0.7124  0.6271  0.6271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96675966
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.03972559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11776552
  PAW double counting   =     10800.88573903   -10825.76013788
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.59069015
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35587860 eV

  energy without entropy =     -237.35587860  energy(sigma->0) =     -237.35587860


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




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


    POTLOK:  cpu time      2.0471: real time      2.0580
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.0832: real time     37.3473
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.585625;  119.981360 electrons
         Band energy:-0.160647E+04;  BLOECHL correction:   -0.004151
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      4.4010: real time      4.4265
    MIXING:  cpu time      0.2833: real time      0.2852
    --------------------------------------------
      LOOP:  cpu time     43.8271: real time     44.1295

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.9983654E-05  (-0.2880652E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5146258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378943      0.000000     -0.652517 electrons x Angstroem
 Tr[quadrupol]     -1388.717803

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163785 eV
 added-field ion interaction         15.686296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20081E-01    rms(broyden)= 0.20081E-01
  rms(prec ) = 0.25956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3530
  6.0363  4.5352  3.2061  3.2061  1.2023  2.1506  2.1506  1.5057  1.5057  2.3398
  2.3398  1.7324  1.7324  1.7975  1.7975  0.8882  0.8882  1.6493  1.5073  0.8630
  0.8630  0.0610  1.0220  1.0220  0.8166  0.8166  0.0051  0.0495  0.1687  0.1687
  0.3143  0.3143  0.8630  0.7831  0.7831  0.6327  0.6327  0.5572  0.5572  0.6545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.96704350
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.05527483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11788590
  PAW double counting   =     10800.89212212   -10825.76652838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.57552772
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35586862 eV

  energy without entropy =     -237.35586862  energy(sigma->0) =     -237.35586862


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




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


    POTLOK:  cpu time      2.0476: real time      2.0580
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.3898: real time     37.6538
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.584119;  119.993986 electrons
         Band energy:-0.160645E+04;  BLOECHL correction:   -0.004643
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      4.4012: real time      4.4271
    MIXING:  cpu time      0.2730: real time      0.2743
    --------------------------------------------
      LOOP:  cpu time     44.1241: real time     44.4256

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1208466E-03  (-0.6149283E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5139466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381371      0.000000     -0.653666 electrons x Angstroem
 Tr[quadrupol]     -1388.819226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164363 eV
 added-field ion interaction         15.713916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16198E-01    rms(broyden)= 0.16198E-01
  rms(prec ) = 0.21871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3466
  6.0786  4.5119  3.1217  3.1217  1.3016  2.2223  2.2223  2.3832  2.3832  1.4927
  1.4927  1.9557  1.9557  1.8339  1.8339  1.6520  0.9278  0.9278  0.9643  0.9643
  1.2210  0.0859  0.0859  0.8440  0.8440  1.0546  1.0546  0.0031  0.1432  0.1432
  0.1370  0.7895  0.7895  0.8671  0.6404  0.6404  0.3787  0.3787  0.5536  0.5536
  0.6530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99408652
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.17592178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11867294
  PAW double counting   =     10800.90818982   -10825.78253981
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.48288797
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35598947 eV

  energy without entropy =     -237.35598947  energy(sigma->0) =     -237.35598947


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




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


    POTLOK:  cpu time      2.0500: real time      2.0606
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.3639: real time     37.6493
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.584118;  120.075463 electrons
         Band energy:-0.160692E+04;  BLOECHL correction:   -0.004363
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      4.4103: real time      4.4379
    MIXING:  cpu time      0.2835: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     44.1199: real time     44.4448

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.3439491E-03  (-0.7734832E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5138933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381796      0.000000     -0.653867 electrons x Angstroem
 Tr[quadrupol]     -1388.855924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164464 eV
 added-field ion interaction         15.718748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16019E-01    rms(broyden)= 0.16019E-01
  rms(prec ) = 0.21620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3316
  6.0796  4.4903  3.0969  3.0969  2.3015  2.3015  2.1696  2.1696  2.0919  2.0919
  2.0272  2.0272  1.1124  1.1124  1.3439  1.3439  1.6186  1.2633  0.2165  0.2165
  0.8654  0.8654  0.6627  0.6627  0.9669  0.9669  1.0583  1.0583  0.0117  0.1851
  0.1851  0.1323  0.7980  0.7980  0.7983  0.6191  0.6191  0.3608  0.3927  0.5476
  0.5476  0.6520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99881741
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.16650592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11844970
  PAW double counting   =     10800.89538609   -10825.76971640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.49648719
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35564552 eV

  energy without entropy =     -237.35564552  energy(sigma->0) =     -237.35564552


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




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


    POTLOK:  cpu time      2.0499: real time      2.0605
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     34.1207: real time     34.3707
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.584529;  119.994447 electrons
         Band energy:-0.160651E+04;  BLOECHL correction:   -0.004654
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      4.4051: real time      4.4300
    MIXING:  cpu time      0.2967: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     40.8838: real time     41.1714

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3624276E-03  (-0.1677874E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5139379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381233      0.000000     -0.653600 electrons x Angstroem
 Tr[quadrupol]     -1388.846638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164330 eV
 added-field ion interaction         15.712341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16094E-01    rms(broyden)= 0.16094E-01
  rms(prec ) = 0.21761E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3541
  5.9792  4.4374  3.1481  3.1481  2.3365  2.3365  2.0507  2.0507  2.1345  2.1345
  2.3489  2.1690  2.1690  0.7062  0.7062  1.6943  1.6943  0.7133  0.7133  1.2832
  1.2832  0.9499  0.9499  0.4459  0.4459  0.0552  0.0068  0.0577  1.1660  1.0236
  1.0236  0.1894  0.7653  0.7653  0.3160  0.7997  0.3953  0.6155  0.6155  0.6993
  0.5132  0.5941  0.5941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99254360
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.11706551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11798965
  PAW double counting   =     10800.87073703   -10825.74502780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.53959572
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35600794 eV

  energy without entropy =     -237.35600794  energy(sigma->0) =     -237.35600794


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




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


    POTLOK:  cpu time      2.0440: real time      2.0625
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     36.4826: real time     36.7445
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.584734;  120.072471 electrons
         Band energy:-0.160696E+04;  BLOECHL correction:   -0.004190
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      4.4122: real time      4.4386
    MIXING:  cpu time      0.3030: real time      0.3049
    --------------------------------------------
      LOOP:  cpu time     43.2542: real time     43.5630

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.4379556E-03  (-0.8649098E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5140664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381065      0.000000     -0.653521 electrons x Angstroem
 Tr[quadrupol]     -1388.861330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164290 eV
 added-field ion interaction         15.710432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16841E-01    rms(broyden)= 0.16841E-01
  rms(prec ) = 0.22487E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3676
  7.1460  2.2677  2.2677  3.2190  3.1273  3.1273  1.3960  1.9871  1.9871  2.0738
  2.0738  2.2637  2.2637  2.1264  2.1264  1.6987  0.7712  0.7712  1.2947  1.2947
  0.1957  0.9998  0.9998  0.8834  0.8834  1.1209  1.1209  1.0422  0.0044  0.1598
  0.1598  0.8111  0.8111  0.1860  0.2467  0.4067  0.4067  0.7666  0.6761  0.6761
  0.5725  0.5725  0.5567  0.6311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99067534
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.10312078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11774364
  PAW double counting   =     10800.87381911   -10825.74810986
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.55098824
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35556999 eV

  energy without entropy =     -237.35556999  energy(sigma->0) =     -237.35556999


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




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


    POTLOK:  cpu time      2.0484: real time      2.0590
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     34.3849: real time     34.6378
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.584522;  119.992267 electrons
         Band energy:-0.160646E+04;  BLOECHL correction:   -0.004574
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      4.4137: real time      4.4392
    MIXING:  cpu time      0.2836: real time      0.2854
    --------------------------------------------
      LOOP:  cpu time     41.1428: real time     41.4338

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2845628E-03  (-0.1032214E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5140475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.381820      0.000000     -0.653878 electrons x Angstroem
 Tr[quadrupol]     -1388.910404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164470 eV
 added-field ion interaction         15.719023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16694E-01    rms(broyden)= 0.16694E-01
  rms(prec ) = 0.22388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4232
  4.6487  4.5336  4.5336  3.0530  3.0530  3.1598  2.0061  2.0061  2.5463  2.3760
  2.3760  1.8403  1.8403  1.8737  0.5806  0.5806  1.1985  1.1985  1.2388  1.2388
  0.1341  0.1341  0.0001  0.0956  0.9054  0.9054  0.7758  0.7758  0.5283  0.5283
  0.2862  0.4895  0.4895  0.8481  0.8481  0.7010  0.7010  0.6079  0.6079  0.6828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.99908601
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.16291357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11812543
  PAW double counting   =     10800.88532460   -10825.75965247
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.50023534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35585455 eV

  energy without entropy =     -237.35585455  energy(sigma->0) =     -237.35585455


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




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


    POTLOK:  cpu time      2.0470: real time      2.0573
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.7160: real time     46.0481
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.586620;  120.055183 electrons
         Band energy:-0.160657E+04;  BLOECHL correction:   -0.005592
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      4.4138: real time      4.4445
    MIXING:  cpu time      0.2749: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time     52.4641: real time     52.8387

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.7851857E-03  (-0.1244887E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5143799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396116      0.000000     -0.660643 electrons x Angstroem
 Tr[quadrupol]     -1390.063170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167890 eV
 added-field ion interaction         15.881643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22684E-01    rms(broyden)= 0.22684E-01
  rms(prec ) = 0.27744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4136
  5.0604  4.5543  4.5543  3.0249  3.0249  2.1433  2.1433  2.8291  2.5549  2.3504
  2.3504  2.0109  1.7742  1.7742  0.4092  0.4092  1.1944  1.1944  1.3090  1.3090
  0.0012  0.0634  0.1667  0.1667  0.5857  0.5857  0.2447  0.9376  0.9376  0.8485
  0.8485  0.9760  0.3260  0.6751  0.6751  0.8413  0.5610  0.5610  0.5819  0.6987
  0.6987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15828605
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.56155341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11667072
  PAW double counting   =     10800.71487084   -10825.58927157
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.25848279
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35506937 eV

  energy without entropy =     -237.35506937  energy(sigma->0) =     -237.35506937


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




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


    POTLOK:  cpu time      2.0492: real time      2.0599
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     45.4250: real time     45.7560
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.586269;  120.060238 electrons
         Band energy:-0.160655E+04;  BLOECHL correction:   -0.005901
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      4.4207: real time      4.4473
    MIXING:  cpu time      0.2851: real time      0.2864
    --------------------------------------------
      LOOP:  cpu time     52.1927: real time     52.5623

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2490630E-03  (-0.7385091E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5139670 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396832      0.000000     -0.660982 electrons x Angstroem
 Tr[quadrupol]     -1390.058356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168063 eV
 added-field ion interaction         15.889796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21040E-01    rms(broyden)= 0.21040E-01
  rms(prec ) = 0.25693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3959
  5.1920  4.1082  4.1082  3.2836  3.2836  2.0733  2.0733  2.7344  2.6628  2.4557
  2.4557  1.9247  1.7962  1.7962  0.4788  0.4788  1.4776  0.7465  0.7465  1.1519
  1.1519  0.0032  0.0241  0.1467  0.1467  1.1288  1.1288  1.0913  0.2676  0.3301
  0.3301  0.8756  0.7894  0.7894  0.6482  0.6482  0.7982  0.6257  0.6257  0.7196
  0.7196  0.6093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16626610
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.61227694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11692433
  PAW double counting   =     10800.72116521   -10825.59557032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.21623762
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35531843 eV

  energy without entropy =     -237.35531843  energy(sigma->0) =     -237.35531843


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




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


    POTLOK:  cpu time      2.0502: real time      2.0610
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     36.4966: real time     36.7571
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.586674;  120.056486 electrons
         Band energy:-0.160657E+04;  BLOECHL correction:   -0.005685
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      4.4087: real time      4.4365
    MIXING:  cpu time      0.2968: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     43.2644: real time     43.5655

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1909894E-03  (-0.1108739E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5142320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396629      0.000000     -0.660886 electrons x Angstroem
 Tr[quadrupol]     -1390.068703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168014 eV
 added-field ion interaction         15.887490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22304E-01    rms(broyden)= 0.22304E-01
  rms(prec ) = 0.27217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3920
  4.9627  3.9983  3.9983  3.5281  3.5281  2.0696  2.0696  2.7209  2.6080  2.4525
  2.4525  1.9699  1.9699  1.8503  0.5691  0.5691  1.2890  1.2890  1.4049  0.7770
  0.7770  1.0931  1.0931  0.0050  0.0207  0.1373  0.1373  1.1202  0.4992  0.4992
  0.2694  0.8789  0.8789  0.3786  0.6689  0.6689  0.5758  0.5758  0.7793  0.7793
  0.7169  0.6125  0.6125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16400860
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.57585842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11660720
  PAW double counting   =     10800.70215131   -10825.57652232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.24992461
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35512744 eV

  energy without entropy =     -237.35512744  energy(sigma->0) =     -237.35512744


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




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


    POTLOK:  cpu time      2.0477: real time      2.0580
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.3861: real time     40.6772
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.586681;  119.976294 electrons
         Band energy:-0.160612E+04;  BLOECHL correction:   -0.006031
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      4.4078: real time      4.4332
    MIXING:  cpu time      0.3028: real time      0.3043
    --------------------------------------------
      LOOP:  cpu time     47.1569: real time     47.4852

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.3488787E-03  (-0.1780565E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5142293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396596      0.000000     -0.660870 electrons x Angstroem
 Tr[quadrupol]     -1390.066514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168006 eV
 added-field ion interaction         15.887111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22154E-01    rms(broyden)= 0.22154E-01
  rms(prec ) = 0.27121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3882
  6.2344  3.6966  3.6966  3.5265  3.5265  2.1097  2.1097  2.8528  0.9163  2.4207
  2.4207  2.4265  2.0526  2.0526  1.8535  0.2430  1.2358  1.2358  0.3545  0.3545
  0.7219  0.7219  1.2689  1.2689  1.1044  1.1044  0.0080  0.0100  0.0521  0.4954
  0.4954  0.8749  0.8749  0.3439  0.3941  0.6637  0.6637  0.5852  0.5852  0.8086
  0.7592  0.6775  0.6401  0.6401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16363813
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.57286286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11659488
  PAW double counting   =     10800.70036084   -10825.57473018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.25288793
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35547632 eV

  energy without entropy =     -237.35547632  energy(sigma->0) =     -237.35547632


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




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


    POTLOK:  cpu time      2.0491: real time      2.0594
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     35.0164: real time     35.2985
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.587197;  120.047555 electrons
         Band energy:-0.160650E+04;  BLOECHL correction:   -0.005134
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      4.4203: real time      4.4485
    MIXING:  cpu time      0.2833: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     41.7812: real time     42.1031

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.8076674E-03  (-0.6202169E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5148295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396183      0.000000     -0.660674 electrons x Angstroem
 Tr[quadrupol]     -1390.074668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167906 eV
 added-field ion interaction         15.882407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25399E-01    rms(broyden)= 0.25399E-01
  rms(prec ) = 0.30893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4269
  7.9425  3.7422  3.7422  3.2026  3.2026  2.5694  2.3076  2.3076  2.1520  1.1716
  1.1716  1.6862  1.6862  1.8603  1.7322  1.7322  0.2154  0.2154  1.4019  1.1858
  1.1858  0.0058  0.0058  0.1327  0.8672  0.8672  0.4471  0.4471  0.7844  0.7844
  0.4026  0.6639  0.6639  0.7971  0.7971  0.5437  0.5437  0.5918  0.5918  0.7236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15903334
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81107.59100172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11669735
  PAW double counting   =     10800.68910557   -10825.56350294
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.22941106
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35466865 eV

  energy without entropy =     -237.35466865  energy(sigma->0) =     -237.35466865


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




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


    POTLOK:  cpu time      2.0553: real time      2.0658
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.2194: real time     47.5592
 BZINTS: Fermi energy:   -5.580971;  120.000000 electrons
         Band energy:-0.160516E+04;  BLOECHL correction:   -0.009373
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4083: real time      4.4370
    MIXING:  cpu time      0.2765: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     53.9739: real time     54.3546

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8781466E-02  (-0.4555930E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5026856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414683      0.000000     -0.669429 electrons x Angstroem
 Tr[quadrupol]     -1390.840922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172386 eV
 added-field ion interaction         16.092864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27009E-01    rms(broyden)= 0.27008E-01
  rms(prec ) = 0.39024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4017
  7.8804  3.3979  3.3979  3.2661  3.2661  2.8671  2.3051  2.3051  2.1560  1.1957
  1.1957  1.7135  1.7135  1.9948  1.8050  1.8050  0.1983  0.1983  1.2367  1.2367
  1.3095  0.0055  0.0018  0.2864  0.2864  0.8563  0.8563  0.8172  0.8172  0.4568
  0.4568  0.3704  0.6735  0.6735  0.7851  0.7851  0.4844  0.4844  0.7167  0.6063
  0.6063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36501134
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.88378624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12546824
  PAW double counting   =     10801.03589928   -10825.91091489
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.15953865
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36345012 eV

  energy without entropy =     -237.36345012  energy(sigma->0) =     -237.36345012


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




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


    POTLOK:  cpu time      2.0496: real time      2.0625
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.6194: real time     46.9559
 BZINTS: Fermi energy:   -5.576023;  120.000000 electrons
         Band energy:-0.160484E+04;  BLOECHL correction:   -0.008496
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4290: real time      4.4560
    MIXING:  cpu time      0.2832: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     53.3950: real time     53.7729

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3197240E-02  (-0.2632626E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5053240 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.408781      0.000000     -0.666636 electrons x Angstroem
 Tr[quadrupol]     -1390.468691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170950 eV
 added-field ion interaction         16.025726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14532E-01    rms(broyden)= 0.14532E-01
  rms(prec ) = 0.24157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4658
  9.4408  3.7178  3.3282  3.3282  2.9557  2.9557  2.6941  2.6941  2.5218  2.1538
  1.9087  1.9087  1.7070  1.7070  1.4052  1.4052  0.4335  0.4335  0.8206  0.8206
  1.3034  0.0035  0.0017  0.1042  0.1042  0.8913  0.8913  0.9714  0.9714  0.5191
  0.5191  0.3613  0.3613  0.5160  0.5160  0.7512  0.7512  0.8007  0.8007  0.6361
  0.7236  0.7236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.29930837
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.14078601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13005626
  PAW double counting   =     10801.22920090   -10826.10453875
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.83790445
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36025288 eV

  energy without entropy =     -237.36025288  energy(sigma->0) =     -237.36025288


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




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


    POTLOK:  cpu time      2.0382: real time      2.0491
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.4912: real time     47.8483
 BZINTS: Fermi energy:   -5.568033;  120.000000 electrons
         Band energy:-0.160489E+04;  BLOECHL correction:   -0.007780
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4100: real time      4.4370
    MIXING:  cpu time      0.2986: real time      0.3000
    --------------------------------------------
      LOOP:  cpu time     54.2523: real time     54.6486

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3004529E-02  (-0.3932525E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5090164 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393716      0.000000     -0.659507 electrons x Angstroem
 Tr[quadrupol]     -1389.410331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167313 eV
 added-field ion interaction         15.854344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17686E-01    rms(broyden)= 0.17686E-01
  rms(prec ) = 0.19197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5433
 11.5928  4.1732  3.9667  3.9667  2.9671  2.9671  2.4646  2.4646  2.4452  2.4452
  2.3362  1.5878  1.5878  1.5310  1.5310  1.4500  1.4500  0.9058  0.9058  0.3779
  0.3779  1.2648  0.8833  0.8833  0.0016  0.0707  0.0707  0.0808  0.3760  0.3760
  0.4876  0.4876  0.9636  0.7946  0.7946  0.7297  0.7297  0.5470  0.5470  0.7274
  0.7274  0.7059  0.6190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13156354
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.92138400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13261811
  PAW double counting   =     10801.31770553   -10826.19283741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.88932492
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35724835 eV

  energy without entropy =     -237.35724835  energy(sigma->0) =     -237.35724835


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




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


    POTLOK:  cpu time      2.0461: real time      2.0563
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.7054: real time     46.0573
 BZINTS: Fermi energy:   -5.572023;  120.000000 electrons
         Band energy:-0.160468E+04;  BLOECHL correction:   -0.008180
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4095: real time      4.4400
    MIXING:  cpu time      0.2932: real time      0.3063
    --------------------------------------------
      LOOP:  cpu time     52.4685: real time     52.8742

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7538047E-03  (-0.5526032E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401556      0.000000     -0.663217 electrons x Angstroem
 Tr[quadrupol]     -1390.222040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169201 eV
 added-field ion interaction         15.943529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81780E-02    rms(broyden)= 0.81778E-02
  rms(prec ) = 0.10502E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5892
 14.1426  4.0833  3.9465  3.9465  2.9199  2.9199  2.4976  2.4976  2.5173  2.4510
  2.4510  1.5950  1.5950  1.5874  1.5874  0.7985  0.7985  1.3518  1.3518  1.2898
  0.0042  0.0042  0.0776  0.0776  0.5264  0.5264  0.9233  0.9233  0.3673  0.3673
  0.9603  0.9603  0.6640  0.6640  0.8141  0.8141  0.4612  0.4612  0.7336  0.7336
  0.6812  0.6812  0.5576  0.6139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21886032
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.22108880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13139675
  PAW double counting   =     10801.31816148   -10826.19342470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.67631801
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35800215 eV

  energy without entropy =     -237.35800215  energy(sigma->0) =     -237.35800215


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




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


    POTLOK:  cpu time      2.0397: real time      2.0505
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.0320: real time     43.3669
 BZINTS: Fermi energy:   -5.568442;  120.000000 electrons
         Band energy:-0.160467E+04;  BLOECHL correction:   -0.007716
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.2232: real time      4.5219
    MIXING:  cpu time      0.2798: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     49.5892: real time     50.2366

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9197939E-03  (-0.6167918E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5106356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394485      0.000000     -0.659871 electrons x Angstroem
 Tr[quadrupol]     -1389.877976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167498 eV
 added-field ion interaction         15.863094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11085E-01    rms(broyden)= 0.11085E-01
  rms(prec ) = 0.12048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  6.8871  5.3373  3.5975  3.5975  2.8733  2.8733  2.8465  2.2682  2.2682  2.2152
  1.6285  1.6285  2.0776  0.9341  0.9341  1.4356  1.4356  0.7723  0.7723  0.1513
  0.1513  0.0007  0.0106  0.0944  1.1943  1.1943  1.0531  1.0531  0.4749  0.4749
  0.6992  0.6992  0.8111  0.8111  0.6854  0.6854  0.5562  0.5562  0.6349  0.5596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14012881
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.15281056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13210577
  PAW double counting   =     10801.31801245   -10826.19303930
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.66589033
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35708236 eV

  energy without entropy =     -237.35708236  energy(sigma->0) =     -237.35708236


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




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


    POTLOK:  cpu time      2.0686: real time      2.0839
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.8278: real time     45.1611
 BZINTS: Fermi energy:   -5.569592;  120.000000 electrons
         Band energy:-0.160479E+04;  BLOECHL correction:   -0.007724
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4119: real time      4.4374
    MIXING:  cpu time      0.2746: real time      0.2759
    --------------------------------------------
      LOOP:  cpu time     51.5969: real time     51.9723

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1179712E-03  (-0.2538101E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5105167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394347      0.000000     -0.659806 electrons x Angstroem
 Tr[quadrupol]     -1390.029289

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167465 eV
 added-field ion interaction         15.861525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12032E-01    rms(broyden)= 0.12032E-01
  rms(prec ) = 0.12926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4510
  5.9607  5.6196  3.4889  3.4889  3.3896  2.8500  2.8500  2.6980  2.2681  2.2681
  1.6163  1.6163  1.1207  1.1207  1.4943  1.4943  1.5450  1.5450  0.1007  0.1007
  1.0718  1.0718  0.0048  0.0048  0.6901  0.6901  0.0956  0.9883  0.5368  0.5368
  0.8259  0.8259  0.7035  0.7035  0.5171  0.5171  0.6449  0.6449  0.6618  0.5603
  0.5603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13859239
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.02587984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12992601
  PAW double counting   =     10801.27977935   -10826.15460878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.78942026
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35720033 eV

  energy without entropy =     -237.35720033  energy(sigma->0) =     -237.35720033


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




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


    POTLOK:  cpu time      2.0366: real time      2.0476
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     40.0366: real time     40.3354
 BZINTS: Fermi energy:   -5.568937;  120.000000 electrons
         Band energy:-0.160475E+04;  BLOECHL correction:   -0.007733
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4114: real time      4.4369
    MIXING:  cpu time      0.2837: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     46.7828: real time     47.1197

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.7217959E-04  (-0.9328517E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5103345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394020      0.000000     -0.659651 electrons x Angstroem
 Tr[quadrupol]     -1390.072931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167387 eV
 added-field ion interaction         15.857811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13357E-01    rms(broyden)= 0.13357E-01
  rms(prec ) = 0.14184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4562
  6.0269  5.6618  3.5432  3.5009  3.5009  2.9071  2.7509  2.7509  2.1854  2.1854
  1.6329  1.6329  1.7379  1.7379  1.1791  1.1791  1.5246  1.5246  0.6973  0.6973
  1.0629  1.0629  1.1140  0.6868  0.6868  0.1767  0.1767  0.0014  0.0076  0.1374
  0.8484  0.8484  0.6976  0.6976  0.5068  0.5068  0.6276  0.6276  0.4783  0.4783
  0.6114  0.5609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13495720
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.06226239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12970400
  PAW double counting   =     10801.31254458   -10826.18738404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.74924265
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35727251 eV

  energy without entropy =     -237.35727251  energy(sigma->0) =     -237.35727251


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




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


    POTLOK:  cpu time      2.0329: real time      2.0434
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     37.6765: real time     37.9398
 BZINTS: Fermi energy:   -5.568130;  120.000000 electrons
         Band energy:-0.160466E+04;  BLOECHL correction:   -0.007778
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4094: real time      4.4353
    MIXING:  cpu time      0.2935: real time      0.2949
    --------------------------------------------
      LOOP:  cpu time     44.4264: real time     44.7275

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.6489945E-04  (-0.1006888E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5102510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394161      0.000000     -0.659718 electrons x Angstroem
 Tr[quadrupol]     -1390.166837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167420 eV
 added-field ion interaction         15.859413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14402E-01    rms(broyden)= 0.14402E-01
  rms(prec ) = 0.15095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4833
  6.5165  5.5400  3.5587  3.5587  3.5900  3.1228  2.5935  2.5935  2.2422  2.2422
  1.0685  1.0685  1.8990  1.6600  1.6600  1.6922  1.6922  1.3590  1.3590  1.3936
  1.1331  1.0478  1.0478  0.6980  0.6980  0.0015  0.0107  0.0909  0.0909  0.2562
  0.8396  0.8396  0.6944  0.6944  0.5445  0.5445  0.6642  0.6642  0.5056  0.5056
  0.6425  0.5795  0.5795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13652569
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.15098341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12979522
  PAW double counting   =     10801.33585122   -10826.21074209
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.66219484
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35733741 eV

  energy without entropy =     -237.35733741  energy(sigma->0) =     -237.35733741


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




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


    POTLOK:  cpu time      2.0299: real time      2.0407
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     40.6522: real time     40.9504
 BZINTS: Fermi energy:   -5.566070;  120.000000 electrons
         Band energy:-0.160453E+04;  BLOECHL correction:   -0.007525
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4153: real time      4.4414
    MIXING:  cpu time      0.3051: real time      0.3071
    --------------------------------------------
      LOOP:  cpu time     47.4169: real time     47.7539

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.6198653E-04  (-0.4418121E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5109530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.391562      0.000000     -0.658488 electrons x Angstroem
 Tr[quadrupol]     -1390.141765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166797 eV
 added-field ion interaction         15.829843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14492E-01    rms(broyden)= 0.14492E-01
  rms(prec ) = 0.15910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5320
  7.1613  5.5405  3.7871  3.4305  3.4305  2.9448  2.9448  3.1346  2.6996  2.6996
  1.1062  1.1062  1.8752  1.7862  1.7862  1.5474  1.5474  1.6234  1.6234  1.4608
  1.1173  1.0549  1.0549  0.0002  0.0118  0.1639  0.1639  0.6934  0.6934  0.0933
  0.8560  0.8560  0.5496  0.5496  0.7077  0.7077  0.4915  0.4915  0.7455  0.6644
  0.6644  0.5987  0.6219  0.6219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.10757877
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.25091201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13044722
  PAW double counting   =     10801.36849920   -10826.24351628
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.53378312
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35727542 eV

  energy without entropy =     -237.35727542  energy(sigma->0) =     -237.35727542


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




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


    POTLOK:  cpu time      2.0565: real time      2.0670
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.5659: real time     43.9420
 BZINTS: Fermi energy:   -5.565735;  120.000000 electrons
         Band energy:-0.160444E+04;  BLOECHL correction:   -0.007565
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4118: real time      4.4366
    MIXING:  cpu time      0.2804: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     50.3284: real time     50.7413

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7650641E-04  (-0.5103068E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5112049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392032      0.000000     -0.658710 electrons x Angstroem
 Tr[quadrupol]     -1390.367599

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166910 eV
 added-field ion interaction         15.835195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15810E-01    rms(broyden)= 0.15810E-01
  rms(prec ) = 0.17125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4496
  4.7752  3.9372  3.7303  3.7303  3.4888  2.9236  1.9554  1.9554  2.2604  2.2604
  2.2017  2.2017  1.9869  1.6105  1.6105  1.0999  1.0999  1.4441  1.4441  0.4833
  0.4833  1.1935  0.9062  0.9062  0.9883  0.9883  0.0061  0.0061  0.0212  0.0986
  0.9109  0.7017  0.7017  0.5464  0.5464  0.3848  0.3848  0.8046  0.5790  0.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11281793
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.34981164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12984510
  PAW double counting   =     10801.36996086   -10826.24505211
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.43952288
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35735193 eV

  energy without entropy =     -237.35735193  energy(sigma->0) =     -237.35735193


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




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


    POTLOK:  cpu time      2.0269: real time      2.0374
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.2186: real time     44.5684
 BZINTS: Fermi energy:   -5.564847;  120.000000 electrons
         Band energy:-0.160442E+04;  BLOECHL correction:   -0.007462
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4054: real time      4.4311
    MIXING:  cpu time      0.2768: real time      0.2788
    --------------------------------------------
      LOOP:  cpu time     50.9424: real time     51.3305

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1593774E-04  (-0.2064769E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5115028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390997      0.000000     -0.658221 electrons x Angstroem
 Tr[quadrupol]     -1390.358258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166661 eV
 added-field ion interaction         15.823416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16567E-01    rms(broyden)= 0.16567E-01
  rms(prec ) = 0.18244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4585
  4.0845  4.0845  4.0845  3.6838  3.6838  2.7914  2.6021  2.6021  2.2903  2.2903
  1.8984  1.8984  1.9893  1.7510  1.7510  1.0121  1.0121  1.4869  1.4869  1.0763
  1.0763  0.5228  0.5228  0.0016  0.0212  0.0801  0.0801  1.1219  0.9477  0.9477
  0.9094  0.7889  0.7889  0.2856  0.5808  0.5808  0.4853  0.4853  0.7847  0.6136
  0.6136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.10128782
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.36019370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12993377
  PAW double counting   =     10801.39179126   -10826.26694785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.41764996
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35736787 eV

  energy without entropy =     -237.35736787  energy(sigma->0) =     -237.35736787


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




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


    POTLOK:  cpu time      2.0339: real time      2.0443
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     40.1114: real time     40.4113
 BZINTS: Fermi energy:   -5.566063;  120.000000 electrons
         Band energy:-0.160450E+04;  BLOECHL correction:   -0.007512
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4236: real time      4.4517
    MIXING:  cpu time      0.2835: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time     46.8666: real time     47.2065

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3983957E-04  (-0.1039731E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5114236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.391825      0.000000     -0.658612 electrons x Angstroem
 Tr[quadrupol]     -1390.326774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166860 eV
 added-field ion interaction         15.832833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15561E-01    rms(broyden)= 0.15561E-01
  rms(prec ) = 0.17137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4783
  4.6649  4.6649  4.1043  3.2765  3.2765  2.9932  2.9932  2.7706  2.0639  2.0639
  2.2396  2.2396  2.2398  1.5471  1.5471  1.6104  1.6104  0.8303  0.8303  1.4585
  0.4142  0.4142  0.9940  0.9940  1.1560  1.1560  0.0133  0.0133  0.0017  0.1750
  0.2962  0.6526  0.6526  0.3613  0.8866  0.8866  0.6243  0.6243  0.7504  0.7504
  0.6239  0.6239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11050564
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.28260291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12954124
  PAW double counting   =     10801.34252377   -10826.21766465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.50404193
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35732803 eV

  energy without entropy =     -237.35732803  energy(sigma->0) =     -237.35732803


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




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


    POTLOK:  cpu time      2.0338: real time      2.0449
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.5208: real time     44.8694
 BZINTS: Fermi energy:   -5.566409;  120.000000 electrons
         Band energy:-0.160458E+04;  BLOECHL correction:   -0.007334
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4083: real time      4.4339
    MIXING:  cpu time      0.2990: real time      0.3007
    --------------------------------------------
      LOOP:  cpu time     51.2763: real time     51.6633

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.7536773E-04  (-0.1796090E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5119369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390463      0.000000     -0.657968 electrons x Angstroem
 Tr[quadrupol]     -1390.138059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166533 eV
 added-field ion interaction         15.817340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14782E-01    rms(broyden)= 0.14782E-01
  rms(prec ) = 0.17263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4613
  4.5754  4.5754  4.2119  3.3801  2.9589  2.9589  2.9775  2.9775  2.2937  2.2347
  2.2347  1.9194  1.9194  1.5906  1.5906  1.6133  1.6133  1.1500  1.1500  1.4473
  0.5507  0.5507  0.9164  0.9164  1.0812  1.0812  0.2522  0.2522  0.0005  0.0295
  0.0755  0.9408  0.9408  0.3180  0.3180  0.8264  0.8264  0.5636  0.5636  0.6045
  0.6045  0.6245  0.6245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09533892
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.18659342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12952228
  PAW double counting   =     10801.30798906   -10826.18312457
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.58479573
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35725266 eV

  energy without entropy =     -237.35725266  energy(sigma->0) =     -237.35725266


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




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


    POTLOK:  cpu time      2.0425: real time      2.0534
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     43.3421: real time     43.6556
 BZINTS: Fermi energy:   -5.567700;  120.000000 electrons
         Band energy:-0.160473E+04;  BLOECHL correction:   -0.006780
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4177: real time      4.4443
    MIXING:  cpu time      0.3046: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time     50.1211: real time     50.4736

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3863385E-03  (-0.4320436E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5128755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389029      0.000000     -0.657289 electrons x Angstroem
 Tr[quadrupol]     -1389.930688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166190 eV
 added-field ion interaction         15.801034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15066E-01    rms(broyden)= 0.15066E-01
  rms(prec ) = 0.19236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5000
  4.7826  4.7826  4.4515  3.9370  3.1391  3.1391  2.7587  2.7587  2.4164  2.4164
  1.9349  1.9349  2.2938  1.9880  1.9880  1.3892  1.3892  1.0597  1.0597  1.2446
  1.2446  1.1965  1.1965  0.5080  0.5080  0.8597  0.8597  0.0060  0.0113  0.0888
  0.1733  0.1733  0.8299  0.8299  0.9335  0.9335  0.5319  0.5319  0.4953  0.4953
  0.8149  0.6184  0.6480  0.6480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07937697
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.02577947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12899009
  PAW double counting   =     10801.27804994   -10826.15318433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.72873031
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35686632 eV

  energy without entropy =     -237.35686632  energy(sigma->0) =     -237.35686632


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      2.0615: real time      2.0720
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.5102: real time     44.8423
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.569184;  119.999951 electrons
         Band energy:-0.160483E+04;  BLOECHL correction:   -0.007093
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      4.4020: real time      4.4334
    MIXING:  cpu time      0.2834: real time      0.2853
    --------------------------------------------
      LOOP:  cpu time     51.2695: real time     51.6454

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2721135E-03  (-0.6327182E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5130025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389436      0.000000     -0.657482 electrons x Angstroem
 Tr[quadrupol]     -1389.920397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166288 eV
 added-field ion interaction         15.805666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15288E-01    rms(broyden)= 0.15288E-01
  rms(prec ) = 0.19506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  5.0447  5.0447  3.9258  3.3944  3.3944  3.4557  2.5586  2.5586  2.4800  2.4800
  1.6968  1.6968  1.9826  1.8981  1.8981  1.1040  1.1040  0.9878  0.9878  0.0098
  0.0098  0.0277  0.7057  0.7057  0.4499  0.4499  1.1091  1.1091  0.3365  0.3365
  1.1369  1.0172  1.0172  0.7730  0.7730  0.5323  0.5323  0.7619  0.7619  0.5877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08391064
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.92854282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12808224
  PAW double counting   =     10801.22970412   -10826.10479365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.82990976
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35713843 eV

  energy without entropy =     -237.35713843  energy(sigma->0) =     -237.35713843


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      2.0650: real time      2.0755
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     40.6562: real time     40.9439
 BZINTS: Fermi energy:   -5.568240;  120.000000 electrons
         Band energy:-0.160483E+04;  BLOECHL correction:   -0.005154
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4105: real time      4.4361
    MIXING:  cpu time      0.2703: real time      0.2717
    --------------------------------------------
      LOOP:  cpu time     47.4163: real time     47.7415

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1564658E-02  (-0.4057100E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5131906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.386578      0.000000     -0.656129 electrons x Angstroem
 Tr[quadrupol]     -1389.732814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165604 eV
 added-field ion interaction         15.773144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14997E-01    rms(broyden)= 0.14997E-01
  rms(prec ) = 0.20072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5218
  5.0335  5.0335  3.9607  3.5552  3.5552  3.0737  3.0737  1.8073  1.8073  2.6370
  2.4246  2.4246  1.9959  1.9959  1.9226  1.3189  1.1781  1.1781  1.1329  1.1329
  0.9901  0.9901  0.8385  0.8385  0.0024  0.0328  0.0328  0.4108  0.4108  0.2428
  0.5963  0.5963  1.0029  0.5059  0.5059  0.6639  0.6639  0.7471  0.7471  0.7527
  0.5794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.05207270
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.89309382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12843164
  PAW double counting   =     10801.21356719   -10826.08881868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.83214361
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35557378 eV

  energy without entropy =     -237.35557378  energy(sigma->0) =     -237.35557378


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      2.0672: real time      2.0780
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     46.2611: real time     46.6492
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568280;  119.992352 electrons
         Band energy:-0.160464E+04;  BLOECHL correction:   -0.004634
       DOS:  cpu time      0.0066: real time      0.0067
    CHARGE:  cpu time      4.4077: real time      4.4370
    MIXING:  cpu time      0.2921: real time      0.2940
    --------------------------------------------
      LOOP:  cpu time     53.0425: real time     53.4727

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.7120489E-03  (-0.6279462E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5138769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.387978      0.000000     -0.656792 electrons x Angstroem
 Tr[quadrupol]     -1389.927917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165939 eV
 added-field ion interaction         15.789079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17620E-01    rms(broyden)= 0.17620E-01
  rms(prec ) = 0.22972E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5178
  4.9678  4.9678  4.1524  3.5572  3.5572  3.4796  2.7939  2.7939  2.3738  2.3738
  1.7088  1.7088  2.0819  2.0819  2.0054  1.2659  1.2659  1.2690  1.1544  1.1544
  0.4262  0.4262  1.0061  1.0061  0.7497  0.7497  0.0006  0.0298  0.0298  0.8734
  0.8734  0.2341  0.9830  0.6591  0.6591  0.7874  0.7040  0.7040  0.4563  0.5430
  0.5430  0.5910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.06767272
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.05366305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12875227
  PAW double counting   =     10801.18654178   -10826.06194808
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.68662818
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35486173 eV

  energy without entropy =     -237.35486173  energy(sigma->0) =     -237.35486173


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      2.0609: real time      2.0739
    SETDIJ:  cpu time      0.1819: real time      0.1826
     EDDAV:  cpu time     42.6457: real time     42.9639
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.567847;  119.991791 electrons
         Band energy:-0.160457E+04;  BLOECHL correction:   -0.004775
       DOS:  cpu time      0.0062: real time      0.0063
    CHARGE:  cpu time      4.4236: real time      4.4534
    MIXING:  cpu time      0.2913: real time      0.2928
    --------------------------------------------
      LOOP:  cpu time     49.6096: real time     49.9728

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.5904033E-04  (-0.3233595E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5138668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388460      0.000000     -0.657020 electrons x Angstroem
 Tr[quadrupol]     -1390.007410

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166054 eV
 added-field ion interaction         15.794556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17826E-01    rms(broyden)= 0.17826E-01
  rms(prec ) = 0.23126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5124
  4.9574  4.9574  4.4739  3.5462  3.5462  3.5030  2.8084  2.8084  2.3454  2.3454
  2.1885  2.1885  1.6253  1.6253  1.8497  1.1426  1.1426  1.4169  1.2971  1.2971
  1.1828  1.1828  0.4747  0.4747  0.0001  0.0355  0.0355  0.9487  0.9487  0.2104
  0.7175  0.7175  0.6803  0.6803  0.9292  0.4008  0.4008  0.8083  0.6880  0.6880
  0.5512  0.5512  0.6590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07303468
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.12642001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12900109
  PAW double counting   =     10801.17840911   -10826.05384294
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.61951351
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35492077 eV

  energy without entropy =     -237.35492077  energy(sigma->0) =     -237.35492077


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      2.0581: real time      2.0731
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     37.3889: real time     37.6688
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.567906;  120.072181 electrons
         Band energy:-0.160499E+04;  BLOECHL correction:   -0.006720
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      4.4110: real time      4.4416
    MIXING:  cpu time      0.3074: real time      0.3092
    --------------------------------------------
      LOOP:  cpu time     44.1779: real time     44.5052

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1810300E-02  (-0.2284231E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5133362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389437      0.000000     -0.657482 electrons x Angstroem
 Tr[quadrupol]     -1390.074169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166288 eV
 added-field ion interaction         15.805674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17485E-01    rms(broyden)= 0.17485E-01
  rms(prec ) = 0.21805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5055
  4.9880  4.9880  4.4283  3.4909  3.4909  3.4516  2.7503  2.7503  1.6185  1.6185
  2.4002  2.4002  2.2208  1.7352  1.7352  1.8840  1.8840  1.2445  1.2445  0.9358
  0.9358  1.2589  0.4637  0.4637  0.0003  0.0206  0.0429  0.3116  0.3116  1.1045
  1.1045  1.0904  0.2781  0.7744  0.7744  0.8203  0.8203  0.7533  0.7533  0.4284
  0.5604  0.5604  0.7516  0.5997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08391909
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.17550068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12904389
  PAW double counting   =     10801.16118199   -10826.03661214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.58317401
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35673107 eV

  energy without entropy =     -237.35673107  energy(sigma->0) =     -237.35673107


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      2.0636: real time      2.0764
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.6470: real time     37.9533
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568114;  120.072210 electrons
         Band energy:-0.160504E+04;  BLOECHL correction:   -0.004227
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      4.4180: real time      4.4463
    MIXING:  cpu time      0.2807: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     44.4216: real time     44.7704

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.2279869E-02  (-0.5825475E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5138860 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.387839      0.000000     -0.656726 electrons x Angstroem
 Tr[quadrupol]     -1389.912694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165905 eV
 added-field ion interaction         15.787493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17501E-01    rms(broyden)= 0.17501E-01
  rms(prec ) = 0.22895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5429
  5.2171  5.2171  3.6383  3.6383  3.3992  3.3992  3.2117  2.4679  2.4679  2.1282
  2.1282  2.0695  2.0695  1.3919  1.3919  0.6218  0.6218  1.5416  1.5416  1.2734
  1.2734  0.3907  0.3907  0.0014  0.0212  0.0407  1.1365  1.1365  0.8540  0.8540
  0.9315  0.9315  0.2247  0.4761  0.4761  0.6466  0.6466  0.6602  0.5945  0.5945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.06612057
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.10093121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12897921
  PAW double counting   =     10801.15471295   -10826.03017301
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.63757051
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35445120 eV

  energy without entropy =     -237.35445120  energy(sigma->0) =     -237.35445120


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      2.0623: real time      2.0730
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.0048: real time     40.3471
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568800;  119.987940 electrons
         Band energy:-0.160455E+04;  BLOECHL correction:   -0.004326
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      4.3810: real time      4.4057
    MIXING:  cpu time      0.2736: real time      0.2750
    --------------------------------------------
      LOOP:  cpu time     46.7342: real time     47.1132

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.4333678E-04  (-0.6422473E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5141531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388845      0.000000     -0.657202 electrons x Angstroem
 Tr[quadrupol]     -1389.928971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166146 eV
 added-field ion interaction         15.798933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18704E-01    rms(broyden)= 0.18704E-01
  rms(prec ) = 0.24233E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5385
  5.3190  5.3190  4.7025  3.5912  3.4652  3.4652  3.2485  2.4581  2.4581  2.2294
  2.2294  1.6836  1.6836  1.6257  1.6257  1.2806  1.2806  0.6835  0.6835  1.2382
  1.2382  1.1466  1.0550  1.0550  0.5677  0.5677  0.8636  0.8636  0.0001  0.0217
  0.0378  0.3771  0.3771  0.2001  0.6719  0.6719  0.7038  0.6141  0.6141  0.5798
  0.5798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07732000
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.12810586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12904860
  PAW double counting   =     10801.13032951   -10826.00581311
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.62159779
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35440786 eV

  energy without entropy =     -237.35440786  energy(sigma->0) =     -237.35440786


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      2.0651: real time      2.0756
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.2896: real time     41.5819
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568889;  120.067423 electrons
         Band energy:-0.160500E+04;  BLOECHL correction:   -0.003936
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      4.3860: real time      4.4173
    MIXING:  cpu time      0.2827: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     48.0353: real time     48.3713

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.4211139E-03  (-0.9073811E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5141706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389083      0.000000     -0.657315 electrons x Angstroem
 Tr[quadrupol]     -1389.926521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166203 eV
 added-field ion interaction         15.801650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18735E-01    rms(broyden)= 0.18735E-01
  rms(prec ) = 0.24301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5362
  5.7048  5.7048  5.2621  3.5465  3.5465  3.5245  3.1776  2.4572  2.4572  2.2223
  2.2223  1.6997  1.6997  1.6611  1.6611  1.3311  1.3311  0.6949  0.6949  0.5254
  0.5254  1.2232  1.2232  1.0309  1.0309  1.2001  0.0127  0.0065  0.0218  0.0472
  0.8133  0.8133  0.3636  0.3636  0.7532  0.7532  0.3325  0.5875  0.5875  0.6468
  0.6468  0.4121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07997929
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.13001253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12904841
  PAW double counting   =     10801.13054986   -10826.00604267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.62191992
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35398675 eV

  energy without entropy =     -237.35398675  energy(sigma->0) =     -237.35398675


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      2.0664: real time      2.0771
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.1641: real time     36.4383
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568886;  120.067533 electrons
         Band energy:-0.160500E+04;  BLOECHL correction:   -0.003939
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      4.3748: real time      4.4091
    MIXING:  cpu time      0.2982: real time      0.2999
    --------------------------------------------
      LOOP:  cpu time     42.9160: real time     43.2371

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1034308E-04  (-0.5211396E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5141661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389029      0.000000     -0.657289 electrons x Angstroem
 Tr[quadrupol]     -1389.924610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166190 eV
 added-field ion interaction         15.801025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18702E-01    rms(broyden)= 0.18702E-01
  rms(prec ) = 0.24266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5098
  5.7591  5.7591  4.9315  3.5649  3.5649  3.4760  3.1674  2.4899  2.4899  2.1902
  2.1902  1.8396  1.8396  1.6071  1.6071  1.3543  1.3543  0.6899  0.6899  1.2300
  1.1726  1.1726  1.1003  1.1003  0.5429  0.5429  0.8091  0.8091  0.1263  0.1263
  0.0025  0.0144  0.0342  0.2552  0.2552  0.7484  0.7484  0.7526  0.5323  0.5323
  0.5833  0.5833  0.5813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07936765
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.12744082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12903850
  PAW double counting   =     10801.13075509   -10826.00624614
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.62388216
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35399709 eV

  energy without entropy =     -237.35399709  energy(sigma->0) =     -237.35399709


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      2.0639: real time      2.0767
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     35.3204: real time     35.6074
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568878;  119.987518 electrons
         Band energy:-0.160455E+04;  BLOECHL correction:   -0.004317
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      4.3896: real time      4.4159
    MIXING:  cpu time      0.3018: real time      0.3033
    --------------------------------------------
      LOOP:  cpu time     42.0883: real time     42.4159

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.3758196E-03  (-0.1936767E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5141739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389047      0.000000     -0.657298 electrons x Angstroem
 Tr[quadrupol]     -1389.925991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166194 eV
 added-field ion interaction         15.801233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18840E-01    rms(broyden)= 0.18840E-01
  rms(prec ) = 0.24376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4979
  5.8225  5.8225  5.2872  3.5683  3.5683  3.2081  3.2081  2.5143  2.5143  2.1257
  2.1257  2.0055  2.0055  1.7595  1.7595  1.3088  1.3088  0.5645  0.5645  1.2582
  1.2582  1.2190  1.0450  1.0450  0.7432  0.7432  0.8389  0.8389  0.1927  0.1927
  0.0012  0.0278  0.0278  0.1643  0.1643  0.0866  0.8913  0.5716  0.5716  0.6472
  0.6472  0.5552  0.5552  0.5794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07957112
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.12921667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12904575
  PAW double counting   =     10801.13058476   -10826.00607552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.62269316
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35437291 eV

  energy without entropy =     -237.35437291  energy(sigma->0) =     -237.35437291


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      2.0623: real time      2.0731
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     34.0546: real time     34.3490
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568869;  120.067511 electrons
         Band energy:-0.160500E+04;  BLOECHL correction:   -0.003938
       DOS:  cpu time      0.0069: real time      0.0070
    CHARGE:  cpu time      4.3794: real time      4.4087
    MIXING:  cpu time      0.2771: real time      0.2785
    --------------------------------------------
      LOOP:  cpu time     40.7859: real time     41.1219

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.3798611E-03  (-0.1113272E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5141684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389051      0.000000     -0.657300 electrons x Angstroem
 Tr[quadrupol]     -1389.927072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166195 eV
 added-field ion interaction         15.801278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18713E-01    rms(broyden)= 0.18713E-01
  rms(prec ) = 0.24277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4538
  5.9009  4.8941  4.8941  3.2333  3.2333  3.2395  2.6771  2.4142  1.7351  1.7351
  2.1662  1.9082  1.9082  1.8666  1.4471  1.4471  0.8114  0.8114  1.3215  0.1818
  0.3989  0.3989  0.8310  0.8310  0.9814  0.9814  1.0122  0.8500  0.8500  0.5282
  0.5282  0.6788  0.6013  0.4216  0.1937  0.1937  0.0070  0.0070  0.0264  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07961520
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.13047335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12905252
  PAW double counting   =     10801.13082476   -10826.00631613
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.62110685
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35399305 eV

  energy without entropy =     -237.35399305  energy(sigma->0) =     -237.35399305


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      2.0638: real time      2.0752
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     34.9828: real time     35.2480
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568597;  119.991151 electrons
         Band energy:-0.160452E+04;  BLOECHL correction:   -0.006789
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      4.4165: real time      4.4433
    MIXING:  cpu time      0.2721: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time     41.7472: real time     42.0519

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2722685E-02  (-0.7542567E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5133945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390079      0.000000     -0.657786 electrons x Angstroem
 Tr[quadrupol]     -1390.034172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166441 eV
 added-field ion interaction         15.812972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18038E-01    rms(broyden)= 0.18038E-01
  rms(prec ) = 0.22263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4498
  5.9412  4.7686  4.7686  3.4576  3.4576  3.2387  2.6451  2.3792  1.7501  1.7501
  2.2078  1.6877  1.6877  1.4834  1.4834  1.6788  1.6788  0.8184  0.8184  0.2778
  1.2890  1.0530  1.0530  1.0186  0.7018  0.7018  0.6456  0.6456  0.0051  0.0001
  0.0175  0.0175  0.2091  0.2091  0.2350  0.4132  0.4132  0.7897  0.7897  0.5802
  0.6737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09106365
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.19480694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12921922
  PAW double counting   =     10801.15781354   -10826.03331212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.57110388
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35671573 eV

  energy without entropy =     -237.35671573  energy(sigma->0) =     -237.35671573


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      2.0612: real time      2.0761
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     34.0840: real time     34.3495
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.568924;  120.069917 electrons
         Band energy:-0.160500E+04;  BLOECHL correction:   -0.006326
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      4.4009: real time      4.4280
    MIXING:  cpu time      0.2854: real time      0.2872
    --------------------------------------------
      LOOP:  cpu time     40.8439: real time     41.1534

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.4299663E-03  (-0.1095311E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5135107 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389852      0.000000     -0.657679 electrons x Angstroem
 Tr[quadrupol]     -1390.005385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166387 eV
 added-field ion interaction         15.810388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18073E-01    rms(broyden)= 0.18073E-01
  rms(prec ) = 0.22523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4437
  5.5402  5.2897  5.2897  3.2204  3.2204  3.2191  2.9795  2.3781  1.6473  1.6473
  2.0915  1.9420  1.8049  1.8049  1.5989  1.5989  1.6084  0.8803  0.8803  0.2794
  0.2794  1.2203  0.8500  0.8500  0.0367  0.0367  0.0009  0.0119  0.0471  0.2045
  0.2045  0.9393  0.9393  1.0267  0.9383  0.3277  0.5722  0.5722  0.8069  0.6497
  0.6497  0.5482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08853371
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.15131677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12902323
  PAW double counting   =     10801.15665311   -10826.03213921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.61145064
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35628577 eV

  energy without entropy =     -237.35628577  energy(sigma->0) =     -237.35628577


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      2.0634: real time      2.0745
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     34.9910: real time     35.2521
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.569412;  119.991478 electrons
         Band energy:-0.160460E+04;  BLOECHL correction:   -0.006860
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      4.4173: real time      4.4431
    MIXING:  cpu time      0.2919: real time      0.2939
    --------------------------------------------
      LOOP:  cpu time     41.7766: real time     42.0766

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.4918228E-03  (-0.1231843E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5133806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390271      0.000000     -0.657877 electrons x Angstroem
 Tr[quadrupol]     -1390.027633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166487 eV
 added-field ion interaction         15.815161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17762E-01    rms(broyden)= 0.17762E-01
  rms(prec ) = 0.22003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4195
  5.4268  4.8486  4.8486  3.2506  3.2506  3.2204  3.0835  2.4857  2.0682  1.9236
  1.9236  1.9421  1.5321  1.5321  0.6965  0.6965  1.5549  1.5549  1.6174  0.7361
  0.7361  1.3075  0.9017  0.9017  0.0385  0.0385  0.0019  0.0054  0.0546  0.1973
  0.1973  0.4673  0.4673  1.0336  0.9338  0.8948  0.8948  0.5438  0.5438  0.5276
  0.7163  0.7163  0.7271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09320605
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.11695920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12871602
  PAW double counting   =     10801.14052608   -10826.01599191
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.65068543
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35677759 eV

  energy without entropy =     -237.35677759  energy(sigma->0) =     -237.35677759


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      2.0626: real time      2.0733
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     35.5696: real time     35.8513
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.569717;  119.991397 electrons
         Band energy:-0.160464E+04;  BLOECHL correction:   -0.006896
       DOS:  cpu time      0.0066: real time      0.0067
    CHARGE:  cpu time      4.3827: real time      4.4333
    MIXING:  cpu time      0.3057: real time      0.3072
    --------------------------------------------
      LOOP:  cpu time     42.3325: real time     42.6771

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.4545252E-04  (-0.5680545E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5133955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390264      0.000000     -0.657874 electrons x Angstroem
 Tr[quadrupol]     -1390.027662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166486 eV
 added-field ion interaction         15.815075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17674E-01    rms(broyden)= 0.17674E-01
  rms(prec ) = 0.21962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4004
  5.4429  4.8016  4.8016  3.1590  3.1590  3.2125  3.0955  2.4915  0.6928  0.6928
  1.9407  1.9407  2.0517  1.9483  1.6331  1.6331  0.7729  0.7729  1.1084  1.1084
  1.2826  1.2826  1.5275  1.3431  0.1374  1.0513  0.9833  0.9833  0.0040  0.0040
  0.0110  0.0110  0.1961  0.1961  0.9288  0.5804  0.5804  0.3256  0.5326  0.5326
  0.7609  0.6876  0.6876  0.5292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09312251
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.08049722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12848955
  PAW double counting   =     10801.12771771   -10826.00315662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.68690978
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35682304 eV

  energy without entropy =     -237.35682304  energy(sigma->0) =     -237.35682304


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      2.0643: real time      2.0758
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     35.3069: real time     35.5618
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.569669;  119.991313 electrons
         Band energy:-0.160463E+04;  BLOECHL correction:   -0.006880
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      4.4097: real time      4.4379
    MIXING:  cpu time      0.2814: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     42.0749: real time     42.3717

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1736144E-04  (-0.9384300E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5134009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390254      0.000000     -0.657869 electrons x Angstroem
 Tr[quadrupol]     -1390.023017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166483 eV
 added-field ion interaction         15.814965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17713E-01    rms(broyden)= 0.17713E-01
  rms(prec ) = 0.22003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3709
  6.1440  4.1848  4.1848  3.2598  1.2093  1.2093  2.5628  2.5628  2.6046  2.6046
  1.9505  1.9505  2.0791  1.7340  1.6679  1.6679  0.8678  0.8678  0.2095  1.0277
  1.0277  1.0867  0.7685  0.7685  0.8552  0.8552  0.9525  0.0151  0.0008  0.0151
  0.0151  0.1689  0.1689  0.2859  0.2859  0.5207  0.5207  0.6515  0.6515  0.6740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09301400
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.08686448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12853800
  PAW double counting   =     10801.13093911   -10826.00638636
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.68045674
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35680568 eV

  energy without entropy =     -237.35680568  energy(sigma->0) =     -237.35680568


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      2.0658: real time      2.0770
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.0509: real time     39.3262
 BZINTS: Fermi energy:   -5.570302;  120.000000 electrons
         Band energy:-0.160472E+04;  BLOECHL correction:   -0.007309
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4033: real time      4.4402
    MIXING:  cpu time      0.2801: real time      0.2817
    --------------------------------------------
      LOOP:  cpu time     45.8143: real time     46.1393

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2201126E-03  (-0.1918918E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5125461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392249      0.000000     -0.658813 electrons x Angstroem
 Tr[quadrupol]     -1390.122928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166962 eV
 added-field ion interaction         15.837659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14925E-01    rms(broyden)= 0.14925E-01
  rms(prec ) = 0.18067E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4096
  6.3795  4.2414  4.2414  3.5064  2.7269  2.7269  1.3809  1.3809  2.4438  2.4438
  2.3448  1.9184  1.9184  2.0917  1.7319  1.6053  1.6053  1.1324  1.1324  1.2573
  0.1859  1.0120  0.7515  0.7515  0.8504  0.8504  0.0956  0.0004  0.0111  0.0111
  0.1484  0.1484  0.1597  0.3987  0.3987  0.7510  0.7510  0.5597  0.5597  0.5947
  0.5947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11523062
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.07239973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12811931
  PAW double counting   =     10801.10204298   -10825.97743139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.71699839
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35702579 eV

  energy without entropy =     -237.35702579  energy(sigma->0) =     -237.35702579


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      2.0612: real time      2.0738
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.2702: real time     38.5740
 BZINTS: Fermi energy:   -5.570205;  120.000000 electrons
         Band energy:-0.160469E+04;  BLOECHL correction:   -0.007428
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4041: real time      4.4338
    MIXING:  cpu time      0.2829: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     45.0329: real time     45.3807

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.5200836E-04  (-0.3857983E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5121900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393097      0.000000     -0.659214 electrons x Angstroem
 Tr[quadrupol]     -1390.193773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167165 eV
 added-field ion interaction         15.847305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14071E-01    rms(broyden)= 0.14071E-01
  rms(prec ) = 0.16697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3977
  6.4530  4.1145  4.1145  3.7295  2.7291  2.7291  1.4964  1.4964  2.4225  2.4225
  2.3474  1.9427  1.9427  1.8685  1.8685  1.6323  1.6323  1.3421  1.3421  0.3685
  0.3685  1.1300  1.0458  0.7889  0.7889  0.0005  0.0078  0.0266  0.0266  0.1356
  0.1356  0.3045  0.3045  0.3825  0.5179  0.5179  0.7492  0.7492  0.7579  0.7579
  0.6064  0.6064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12467258
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.10487319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12815880
  PAW double counting   =     10801.09496136   -10825.97033413
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.69407403
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35707780 eV

  energy without entropy =     -237.35707780  energy(sigma->0) =     -237.35707780


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      2.0627: real time      2.0739
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.7386: real time     37.0385
 BZINTS: Fermi energy:   -5.569975;  120.000000 electrons
         Band energy:-0.160466E+04;  BLOECHL correction:   -0.007512
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4095: real time      4.4388
    MIXING:  cpu time      0.2970: real time      0.2984
    --------------------------------------------
      LOOP:  cpu time     43.5221: real time     43.8640

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.5053607E-04  (-0.2222733E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5119163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393816      0.000000     -0.659554 electrons x Angstroem
 Tr[quadrupol]     -1390.317492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167338 eV
 added-field ion interaction         15.855482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13725E-01    rms(broyden)= 0.13725E-01
  rms(prec ) = 0.15933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4493
  8.2143  4.1507  4.1507  3.8530  2.8089  2.8089  2.7058  2.3125  2.3125  2.3945
  1.6076  1.6076  2.1309  1.8151  1.8151  1.6519  1.6519  1.2255  1.2255  0.5466
  0.5466  0.2559  1.1351  0.7694  0.7694  1.0457  0.0006  0.0106  0.0106  0.0662
  0.1801  0.1801  0.1328  0.4956  0.4956  0.8001  0.8001  0.7209  0.7209  0.5943
  0.5943  0.5902  0.4141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13267747
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.15042485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12821962
  PAW double counting   =     10801.08859577   -10825.96396821
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.65663895
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35712834 eV

  energy without entropy =     -237.35712834  energy(sigma->0) =     -237.35712834


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      2.0621: real time      2.0732
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     40.1189: real time     40.3995
 BZINTS: Fermi energy:   -5.569667;  120.000000 electrons
         Band energy:-0.160461E+04;  BLOECHL correction:   -0.007464
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4129: real time      4.4395
    MIXING:  cpu time      0.3043: real time      0.3062
    --------------------------------------------
      LOOP:  cpu time     46.9124: real time     47.2328

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.4007693E-04  (-0.1445354E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5119126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394048      0.000000     -0.659664 electrons x Angstroem
 Tr[quadrupol]     -1390.445511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167393 eV
 added-field ion interaction         15.858127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14000E-01    rms(broyden)= 0.14000E-01
  rms(prec ) = 0.16173E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4663
  8.3287  4.1201  4.1201  3.8672  2.8271  2.8271  2.6774  2.3945  2.3945  1.4684
  1.4684  2.3663  2.1716  0.5727  1.8749  1.8749  1.7052  1.7052  1.1949  1.1949
  1.1783  1.1783  1.0957  0.0005  0.0005  0.0171  0.0171  1.0346  0.1400  0.4906
  0.4906  0.7406  0.7406  0.2465  0.4147  0.4147  0.7511  0.7511  0.4319  0.5277
  0.5277  0.7321  0.7321  0.7072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13526623
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.20193509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12834662
  PAW double counting   =     10801.08569663   -10825.96107106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.60780239
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35708826 eV

  energy without entropy =     -237.35708826  energy(sigma->0) =     -237.35708826


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      2.0572: real time      2.0677
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     38.5414: real time     38.8536
 BZINTS: Fermi energy:   -5.569534;  120.000000 electrons
         Band energy:-0.160460E+04;  BLOECHL correction:   -0.007430
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4018: real time      4.4344
    MIXING:  cpu time      0.2899: real time      0.2912
    --------------------------------------------
      LOOP:  cpu time     45.3045: real time     45.6614

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2465420E-05  (-0.9841065E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5119791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393917      0.000000     -0.659602 electrons x Angstroem
 Tr[quadrupol]     -1390.544474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167362 eV
 added-field ion interaction         15.856639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14267E-01    rms(broyden)= 0.14267E-01
  rms(prec ) = 0.16532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4137
  7.7239  4.5109  2.7855  2.7855  2.9580  2.9580  2.9658  2.9658  1.2977  1.2977
  2.0489  2.0489  1.5624  1.5624  0.4844  1.5146  1.4180  1.4180  0.9355  0.9355
  1.1243  1.1243  0.0121  0.0021  0.0363  0.0363  0.0655  0.1686  0.3621  0.3621
  0.9241  0.9241  0.8626  0.8626  0.6244  0.6244  0.4818  0.4818  0.6059  0.6834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13381001
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.20892252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12826619
  PAW double counting   =     10801.07997908   -10825.95532396
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.59930540
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35708580 eV

  energy without entropy =     -237.35708580  energy(sigma->0) =     -237.35708580


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      2.0375: real time      2.0477
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.5566: real time     41.8591
 BZINTS: Fermi energy:   -5.570485;  120.000000 electrons
         Band energy:-0.160467E+04;  BLOECHL correction:   -0.007334
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4127: real time      4.4384
    MIXING:  cpu time      0.2717: real time      0.2734
    --------------------------------------------
      LOOP:  cpu time     48.2931: real time     48.6332

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.6791564E-04  (-0.7977034E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5121030 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394351      0.000000     -0.659808 electrons x Angstroem
 Tr[quadrupol]     -1390.736705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167466 eV
 added-field ion interaction         15.861575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14302E-01    rms(broyden)= 0.14302E-01
  rms(prec ) = 0.16796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4420
  7.6248  4.6198  3.0690  3.0690  3.0145  3.0145  2.7477  2.7477  1.3019  1.3019
  2.2049  1.9576  1.9576  0.6077  1.3216  1.3216  1.7058  1.7058  1.4157  1.4157
  1.2853  1.0013  1.0013  0.3982  0.3982  0.0083  0.0055  0.0381  0.0381  0.0676
  0.1346  0.7880  0.7880  0.4461  0.4461  0.7813  0.7813  0.7196  0.7196  0.5755
  0.5755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13864207
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.13785874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12763270
  PAW double counting   =     10801.04799282   -10825.92319181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.67464571
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35701788 eV

  energy without entropy =     -237.35701788  energy(sigma->0) =     -237.35701788


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      2.0398: real time      2.0502
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.3795: real time     40.6653
 BZINTS: Fermi energy:   -5.570114;  120.000000 electrons
         Band energy:-0.160463E+04;  BLOECHL correction:   -0.007235
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4068: real time      4.4318
    MIXING:  cpu time      0.2845: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     47.1247: real time     47.4473

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.9756772E-04  (-0.2448641E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394040      0.000000     -0.659660 electrons x Angstroem
 Tr[quadrupol]     -1390.682791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167391 eV
 added-field ion interaction         15.858032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14699E-01    rms(broyden)= 0.14699E-01
  rms(prec ) = 0.17380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4536
  7.5919  4.6539  3.0940  3.0940  3.2778  3.2778  2.9070  2.9070  1.2366  1.2366
  2.0523  2.0523  2.1761  1.3494  1.3494  1.7915  1.7915  0.4139  1.3517  1.3517
  1.3746  1.2929  0.6717  0.6717  0.8580  0.8580  0.0486  0.0486  0.0003  0.0067
  0.0361  0.1425  0.9563  0.4050  0.4050  0.4937  0.4937  0.7835  0.7835  0.7063
  0.5281  0.5281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13517294
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.17728843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12801544
  PAW double counting   =     10801.06161404   -10825.93687943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.63196568
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35692031 eV

  energy without entropy =     -237.35692031  energy(sigma->0) =     -237.35692031


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      2.0422: real time      2.0526
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     38.6651: real time     38.9566
 BZINTS: Fermi energy:   -5.570130;  120.000000 electrons
         Band energy:-0.160463E+04;  BLOECHL correction:   -0.007230
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4217: real time      4.4478
    MIXING:  cpu time      0.2991: real time      0.3006
    --------------------------------------------
      LOOP:  cpu time     45.4428: real time     45.7724

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.3124476E-05  (-0.1040470E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394050      0.000000     -0.659665 electrons x Angstroem
 Tr[quadrupol]     -1390.690513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167394 eV
 added-field ion interaction         15.858148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14718E-01    rms(broyden)= 0.14718E-01
  rms(prec ) = 0.17407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4148
  7.6115  4.5841  2.9813  2.9813  3.2237  3.2237  2.9349  2.9349  2.2617  2.0709
  2.0709  1.1714  1.1714  1.7702  1.7702  1.3495  1.3495  1.3562  1.3562  1.3669
  1.2882  0.2290  0.6401  0.6401  0.8746  0.8746  0.0489  0.0489  0.0048  0.0066
  0.0718  0.2070  0.2070  0.9383  0.7727  0.7573  0.7573  0.4162  0.4162  0.5584
  0.5584  0.4888  0.4888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13528729
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.17656425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12799488
  PAW double counting   =     10801.06199066   -10825.93724947
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.63278710
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35691719 eV

  energy without entropy =     -237.35691719  energy(sigma->0) =     -237.35691719


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      2.0385: real time      2.0488
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     34.9996: real time     35.2463
 BZINTS: Fermi energy:   -5.570131;  120.000000 electrons
         Band energy:-0.160463E+04;  BLOECHL correction:   -0.007230
       DOS:  cpu time      0.0087: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time     37.0524: real time     37.3095

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5744096E-06  (-0.2094460E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394048      0.000000     -0.659664 electrons x Angstroem
 Tr[quadrupol]     -1390.690236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167393 eV
 added-field ion interaction         15.858126 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13526520
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81109.17621123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12799314
  PAW double counting   =     10801.06203572   -10825.93729444
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.63311695
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35691776 eV

  energy without entropy =     -237.35691776  energy(sigma->0) =     -237.35691776


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




 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 -64.2322       2 -61.7573       3 -59.5704       4 -60.2786       5 -61.0500
       6 -62.3872       7 -64.3726       8 -58.1189       9 -63.2208      10 -57.0671
      11 -57.2520      12 -58.9545      13 -45.0450      14 -47.1110      15 -45.7942
      16 -43.6034      17 -48.4374      18 -41.1165      19 -44.2882      20 -42.0877
      21 -41.3651      22 -48.6380      23 -46.3984      24 -42.9256      25 -75.9580
      26 -76.8312      27 -73.8629      28 -74.6365      29 -77.7105      30 -73.1585
      31 -72.5339      32 -71.6851      33 -70.8229      34 -70.7236      35 -75.3442
      36 -77.8472
 
 
 
 E-fermi :  -5.5701     XC(G=0):  -2.0297     alpha+bet : -0.9722

 Fermi energy:        -5.5701310661

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9480      2.00000
      2     -26.8269      2.00000
      3     -25.9666      2.00000
      4     -25.0931      2.00000
      5     -24.4754      2.00000
      6     -23.7717      2.00000
      7     -22.9952      2.00000
      8     -22.2913      2.00000
      9     -21.6786      2.00000
     10     -20.8004      2.00000
     11     -19.9687      2.00000
     12     -19.8062      2.00000
     13     -18.7990      2.00000
     14     -18.6110      2.00000
     15     -17.5944      2.00000
     16     -16.8785      2.00000
     17     -16.2705      2.00000
     18     -15.5321      2.00000
     19     -14.7742      2.00000
     20     -14.0837      2.00000
     21     -13.4139      2.00000
     22     -13.3466      2.00000
     23     -13.1373      2.00000
     24     -13.0295      2.00000
     25     -12.8619      2.00000
     26     -12.7506      2.00000
     27     -12.6840      2.00000
     28     -12.5825      2.00000
     29     -12.1735      2.00000
     30     -11.9448      2.00000
     31     -11.9373      2.00000
     32     -11.8137      2.00000
     33     -11.5404      2.00000
     34     -11.3627      2.00000
     35     -11.0874      2.00000
     36     -11.0658      2.00000
     37     -10.6753      2.00000
     38     -10.4579      2.00000
     39     -10.4326      2.00000
     40      -9.9827      2.00000
     41      -9.7524      2.00000
     42      -9.7285      2.00000
     43      -9.2360      2.00000
     44      -8.9760      2.00000
     45      -8.9579      2.00000
     46      -8.5027      2.00000
     47      -8.2791      2.00000
     48      -8.2545      2.00000
     49      -7.8503      2.00000
     50      -7.6678      2.00000
     51      -7.6247      2.00000
     52      -7.1221      2.00000
     53      -6.8120      2.00000
     54      -6.7258      2.00000
     55      -6.0879      2.00000
     56      -5.9384      2.00000
     57      -5.9129      2.00000
     58      -5.7117      2.00000
     59      -5.6201      2.00000
     60      -5.6094      2.00000
     61      -5.5884      0.76431
     62      -5.5568      0.00000
     63      -5.1142      0.00000
     64      -4.8965      0.00000
     65      -4.8863      0.00000
     66      -4.6923      0.00000
     67      -4.6117      0.00000
     68      -4.4444      0.00000
     69      -4.1529      0.00000
     70      -3.8842      0.00000
     71      -3.8841      0.00000
     72      -3.7434      0.00000
     73      -3.7147      0.00000
     74      -3.5129      0.00000
     75      -3.4910      0.00000
     76      -3.1684      0.00000
     77      -3.0282      0.00000
     78      -2.9839      0.00000
     79      -2.8863      0.00000
     80      -2.8415      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9479      2.00000
      2     -26.8270      2.00000
      3     -25.9666      2.00000
      4     -25.0931      2.00000
      5     -24.4754      2.00000
      6     -23.7717      2.00000
      7     -22.9952      2.00000
      8     -22.2913      2.00000
      9     -21.6786      2.00000
     10     -20.8004      2.00000
     11     -19.9688      2.00000
     12     -19.8061      2.00000
     13     -18.7990      2.00000
     14     -18.6110      2.00000
     15     -17.5944      2.00000
     16     -16.8784      2.00000
     17     -16.2707      2.00000
     18     -15.5324      2.00000
     19     -14.7745      2.00000
     20     -14.0842      2.00000
     21     -13.4148      2.00000
     22     -13.3411      2.00000
     23     -13.1451      2.00000
     24     -13.0260      2.00000
     25     -12.8594      2.00000
     26     -12.7460      2.00000
     27     -12.6898      2.00000
     28     -12.5829      2.00000
     29     -12.1765      2.00000
     30     -11.9421      2.00000
     31     -11.9349      2.00000
     32     -11.8134      2.00000
     33     -11.5417      2.00000
     34     -11.3641      2.00000
     35     -11.0865      2.00000
     36     -11.0659      2.00000
     37     -10.6760      2.00000
     38     -10.4565      2.00000
     39     -10.4325      2.00000
     40      -9.9837      2.00000
     41      -9.7513      2.00000
     42      -9.7280      2.00000
     43      -9.2366      2.00000
     44      -8.9757      2.00000
     45      -8.9578      2.00000
     46      -8.5033      2.00000
     47      -8.2788      2.00000
     48      -8.2545      2.00000
     49      -7.8534      2.00000
     50      -7.6645      2.00000
     51      -7.6242      2.00000
     52      -7.1241      2.00000
     53      -6.8098      2.00000
     54      -6.7256      2.00000
     55      -6.0845      2.00000
     56      -5.9396      2.00000
     57      -5.9154      2.00000
     58      -5.7116      2.00000
     59      -5.6219      2.00000
     60      -5.6072      2.00000
     61      -5.5690      0.37261
     62      -5.5198      0.00000
     63      -5.1147      0.00000
     64      -4.9040      0.00000
     65      -4.8775      0.00000
     66      -4.6323      0.00000
     67      -4.5997      0.00000
     68      -4.4976      0.00000
     69      -4.4384      0.00000
     70      -4.1379      0.00000
     71      -3.8014      0.00000
     72      -3.7439      0.00000
     73      -3.6220      0.00000
     74      -3.5030      0.00000
     75      -3.3950      0.00000
     76      -3.2339      0.00000
     77      -3.1344      0.00000
     78      -2.9843      0.00000
     79      -2.8823      0.00000
     80      -2.7807      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.9476      2.00000
      2     -26.8273      2.00000
      3     -25.9666      2.00000
      4     -25.0931      2.00000
      5     -24.4754      2.00000
      6     -23.7717      2.00000
      7     -22.9952      2.00000
      8     -22.2913      2.00000
      9     -21.6786      2.00000
     10     -20.8004      2.00000
     11     -19.9690      2.00000
     12     -19.8058      2.00000
     13     -18.7989      2.00000
     14     -18.6109      2.00000
     15     -17.5945      2.00000
     16     -16.8782      2.00000
     17     -16.2710      2.00000
     18     -15.5329      2.00000
     19     -14.7750      2.00000
     20     -14.0849      2.00000
     21     -13.4165      2.00000
     22     -13.3308      2.00000
     23     -13.1588      2.00000
     24     -13.0202      2.00000
     25     -12.8553      2.00000
     26     -12.7388      2.00000
     27     -12.6993      2.00000
     28     -12.5836      2.00000
     29     -12.1813      2.00000
     30     -11.9378      2.00000
     31     -11.9311      2.00000
     32     -11.8129      2.00000
     33     -11.5438      2.00000
     34     -11.3663      2.00000
     35     -11.0853      2.00000
     36     -11.0660      2.00000
     37     -10.6773      2.00000
     38     -10.4541      2.00000
     39     -10.4325      2.00000
     40      -9.9854      2.00000
     41      -9.7496      2.00000
     42      -9.7273      2.00000
     43      -9.2375      2.00000
     44      -8.9751      2.00000
     45      -8.9575      2.00000
     46      -8.5042      2.00000
     47      -8.2783      2.00000
     48      -8.2545      2.00000
     49      -7.8584      2.00000
     50      -7.6591      2.00000
     51      -7.6233      2.00000
     52      -7.1275      2.00000
     53      -6.8063      2.00000
     54      -6.7253      2.00000
     55      -6.0786      2.00000
     56      -5.9416      2.00000
     57      -5.9196      2.00000
     58      -5.7115      2.00000
     59      -5.6248      2.00000
     60      -5.6036      2.00000
     61      -5.5901      0.98557
     62      -5.3155      0.00000
     63      -5.1113      0.00000
     64      -4.9747      0.00000
     65      -4.9297      0.00000
     66      -4.8118      0.00000
     67      -4.5832      0.00000
     68      -4.5535      0.00000
     69      -4.4056      0.00000
     70      -4.1141      0.00000
     71      -4.0352      0.00000
     72      -3.8389      0.00000
     73      -3.7446      0.00000
     74      -3.5703      0.00000
     75      -3.3276      0.00000
     76      -3.3031      0.00000
     77      -3.0795      0.00000
     78      -2.8759      0.00000
     79      -2.8370      0.00000
     80      -2.5828      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.9431      2.00000
      2     -26.8279      2.00000
      3     -25.9648      2.00000
      4     -25.0913      2.00000
      5     -24.4738      2.00000
      6     -23.7701      2.00000
      7     -22.9935      2.00000
      8     -22.2895      2.00000
      9     -21.6771      2.00000
     10     -20.7991      2.00000
     11     -19.9658      2.00000
     12     -19.8068      2.00000
     13     -18.7961      2.00000
     14     -18.6080      2.00000
     15     -17.5908      2.00000
     16     -16.8768      2.00000
     17     -16.2694      2.00000
     18     -15.5311      2.00000
     19     -14.7733      2.00000
     20     -14.0830      2.00000
     21     -13.4136      2.00000
     22     -13.3418      2.00000
     23     -13.1688      2.00000
     24     -13.0793      2.00000
     25     -12.8915      2.00000
     26     -12.7302      2.00000
     27     -12.7052      2.00000
     28     -12.5814      2.00000
     29     -12.1692      2.00000
     30     -11.9714      2.00000
     31     -11.9504      2.00000
     32     -11.8121      2.00000
     33     -11.5392      2.00000
     34     -11.3584      2.00000
     35     -11.1013      2.00000
     36     -11.0921      2.00000
     37     -10.6717      2.00000
     38     -10.4653      2.00000
     39     -10.4593      2.00000
     40      -9.9789      2.00000
     41      -9.7603      2.00000
     42      -9.7545      2.00000
     43      -9.2316      2.00000
     44      -8.9874      2.00000
     45      -8.9840      2.00000
     46      -8.4982      2.00000
     47      -8.2896      2.00000
     48      -8.2839      2.00000
     49      -7.8495      2.00000
     50      -7.6691      2.00000
     51      -7.6504      2.00000
     52      -7.1174      2.00000
     53      -6.8137      2.00000
     54      -6.7537      2.00000
     55      -6.1004      2.00000
     56      -5.9828      2.00000
     57      -5.8992      2.00000
     58      -5.7002      2.00000
     59      -5.6195      2.00000
     60      -5.6010      2.00000
     61      -5.4464     -0.14389
     62      -5.3222      0.00000
     63      -5.1229      0.00000
     64      -4.9800      0.00000
     65      -4.8039      0.00000
     66      -4.7090      0.00000
     67      -4.4498      0.00000
     68      -4.2724      0.00000
     69      -3.9340      0.00000
     70      -3.8346      0.00000
     71      -3.6183      0.00000
     72      -3.6182      0.00000
     73      -3.5010      0.00000
     74      -3.3408      0.00000
     75      -3.2756      0.00000
     76      -3.0209      0.00000
     77      -2.9605      0.00000
     78      -2.7731      0.00000
     79      -2.7374      0.00000
     80      -2.5879      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.9430      2.00000
      2     -26.8281      2.00000
      3     -25.9647      2.00000
      4     -25.0913      2.00000
      5     -24.4738      2.00000
      6     -23.7700      2.00000
      7     -22.9935      2.00000
      8     -22.2895      2.00000
      9     -21.6771      2.00000
     10     -20.7991      2.00000
     11     -19.9659      2.00000
     12     -19.8067      2.00000
     13     -18.7960      2.00000
     14     -18.6079      2.00000
     15     -17.5910      2.00000
     16     -16.8769      2.00000
     17     -16.2695      2.00000
     18     -15.5313      2.00000
     19     -14.7735      2.00000
     20     -14.0832      2.00000
     21     -13.4138      2.00000
     22     -13.3362      2.00000
     23     -13.1730      2.00000
     24     -13.0800      2.00000
     25     -12.8914      2.00000
     26     -12.7300      2.00000
     27     -12.7044      2.00000
     28     -12.5818      2.00000
     29     -12.1689      2.00000
     30     -11.9730      2.00000
     31     -11.9492      2.00000
     32     -11.8118      2.00000
     33     -11.5398      2.00000
     34     -11.3579      2.00000
     35     -11.1033      2.00000
     36     -11.0907      2.00000
     37     -10.6709      2.00000
     38     -10.4660      2.00000
     39     -10.4596      2.00000
     40      -9.9780      2.00000
     41      -9.7611      2.00000
     42      -9.7544      2.00000
     43      -9.2307      2.00000
     44      -8.9897      2.00000
     45      -8.9827      2.00000
     46      -8.4972      2.00000
     47      -8.2905      2.00000
     48      -8.2843      2.00000
     49      -7.8498      2.00000
     50      -7.6680      2.00000
     51      -7.6512      2.00000
     52      -7.1178      2.00000
     53      -6.8134      2.00000
     54      -6.7527      2.00000
     55      -6.1002      2.00000
     56      -5.9825      2.00000
     57      -5.9002      2.00000
     58      -5.7016      2.00000
     59      -5.6195      2.00000
     60      -5.6001      2.00209
     61      -5.4652     -0.14114
     62      -5.2540      0.00000
     63      -5.1015      0.00000
     64      -4.9917      0.00000
     65      -4.7805      0.00000
     66      -4.6917      0.00000
     67      -4.3998      0.00000
     68      -4.2633      0.00000
     69      -4.2316      0.00000
     70      -3.9175      0.00000
     71      -3.8303      0.00000
     72      -3.6104      0.00000
     73      -3.3668      0.00000
     74      -3.2919      0.00000
     75      -3.2367      0.00000
     76      -3.0723      0.00000
     77      -2.9311      0.00000
     78      -2.8685      0.00000
     79      -2.8086      0.00000
     80      -2.5455      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.9429      2.00000
      2     -26.8282      2.00000
      3     -25.9647      2.00000
      4     -25.0913      2.00000
      5     -24.4738      2.00000
      6     -23.7700      2.00000
      7     -22.9935      2.00000
      8     -22.2895      2.00000
      9     -21.6771      2.00000
     10     -20.7991      2.00000
     11     -19.9660      2.00000
     12     -19.8066      2.00000
     13     -18.7958      2.00000
     14     -18.6078      2.00000
     15     -17.5914      2.00000
     16     -16.8769      2.00000
     17     -16.2696      2.00000
     18     -15.5316      2.00000
     19     -14.7737      2.00000
     20     -14.0835      2.00000
     21     -13.4147      2.00000
     22     -13.3262      2.00000
     23     -13.1801      2.00000
     24     -13.0806      2.00000
     25     -12.8925      2.00000
     26     -12.7314      2.00000
     27     -12.7004      2.00000
     28     -12.5823      2.00000
     29     -12.1690      2.00000
     30     -11.9731      2.00000
     31     -11.9491      2.00000
     32     -11.8113      2.00000
     33     -11.5410      2.00000
     34     -11.3573      2.00000
     35     -11.1061      2.00000
     36     -11.0886      2.00000
     37     -10.6697      2.00000
     38     -10.4670      2.00000
     39     -10.4599      2.00000
     40      -9.9769      2.00000
     41      -9.7613      2.00000
     42      -9.7551      2.00000
     43      -9.2293      2.00000
     44      -8.9922      2.00000
     45      -8.9816      2.00000
     46      -8.4959      2.00000
     47      -8.2930      2.00000
     48      -8.2835      2.00000
     49      -7.8504      2.00000
     50      -7.6657      2.00000
     51      -7.6530      2.00000
     52      -7.1184      2.00000
     53      -6.8131      2.00000
     54      -6.7509      2.00000
     55      -6.1002      2.00000
     56      -5.9818      2.00000
     57      -5.9019      2.00000
     58      -5.7036      2.00000
     59      -5.6204      2.00000
     60      -5.5980      2.07723
     61      -5.4916     -0.12688
     62      -5.0676      0.00000
     63      -5.0496      0.00000
     64      -5.0116      0.00000
     65      -4.7575      0.00000
     66      -4.7088      0.00000
     67      -4.6240      0.00000
     68      -4.3715      0.00000
     69      -4.1518      0.00000
     70      -3.9277      0.00000
     71      -3.8533      0.00000
     72      -3.7804      0.00000
     73      -3.6174      0.00000
     74      -3.3461      0.00000
     75      -3.2439      0.00000
     76      -3.1103      0.00000
     77      -2.9730      0.00000
     78      -2.8551      0.00000
     79      -2.6551      0.00000
     80      -2.4796      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.9349      2.00000
      2     -26.8301      2.00000
      3     -25.9618      2.00000
      4     -25.0883      2.00000
      5     -24.4711      2.00000
      6     -23.7674      2.00000
      7     -22.9907      2.00000
      8     -22.2867      2.00000
      9     -21.6746      2.00000
     10     -20.7969      2.00000
     11     -19.9610      2.00000
     12     -19.8079      2.00000
     13     -18.7915      2.00000
     14     -18.6031      2.00000
     15     -17.5849      2.00000
     16     -16.8741      2.00000
     17     -16.2677      2.00000
     18     -15.5295      2.00000
     19     -14.7721      2.00000
     20     -14.0819      2.00000
     21     -13.4133      2.00000
     22     -13.3383      2.00000
     23     -13.2379      2.00000
     24     -13.1016      2.00000
     25     -12.9538      2.00000
     26     -12.7449      2.00000
     27     -12.7103      2.00000
     28     -12.5798      2.00000
     29     -12.1704      2.00000
     30     -12.0084      2.00000
     31     -11.9642      2.00000
     32     -11.8095      2.00000
     33     -11.5375      2.00000
     34     -11.3601      2.00000
     35     -11.1406      2.00000
     36     -11.1076      2.00000
     37     -10.6773      2.00000
     38     -10.4961      2.00000
     39     -10.4733      2.00000
     40      -9.9825      2.00000
     41      -9.7894      2.00000
     42      -9.7705      2.00000
     43      -9.2334      2.00000
     44      -9.0240      2.00000
     45      -8.9990      2.00000
     46      -8.5011      2.00000
     47      -8.3222      2.00000
     48      -8.3045      2.00000
     49      -7.8599      2.00000
     50      -7.6846      2.00000
     51      -7.6683      2.00000
     52      -7.1134      2.00000
     53      -6.8363      2.00000
     54      -6.7771      2.00000
     55      -6.1344      2.00000
     56      -6.0136      2.00000
     57      -5.8899      2.00000
     58      -5.6970      2.00000
     59      -5.6310      2.00000
     60      -5.5764      2.00000
     61      -5.3429      0.00000
     62      -5.2770      0.00000
     63      -4.9307      0.00000
     64      -4.8713      0.00000
     65      -4.5245      0.00000
     66      -4.3765      0.00000
     67      -4.0841      0.00000
     68      -3.8532      0.00000
     69      -3.6192      0.00000
     70      -3.3368      0.00000
     71      -3.2144      0.00000
     72      -3.1948      0.00000
     73      -3.1020      0.00000
     74      -2.9801      0.00000
     75      -2.8205      0.00000
     76      -2.8204      0.00000
     77      -2.7732      0.00000
     78      -2.6132      0.00000
     79      -2.4553      0.00000
     80      -2.4342      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.9349      2.00000
      2     -26.8301      2.00000
      3     -25.9618      2.00000
      4     -25.0883      2.00000
      5     -24.4711      2.00000
      6     -23.7674      2.00000
      7     -22.9907      2.00000
      8     -22.2867      2.00000
      9     -21.6746      2.00000
     10     -20.7969      2.00000
     11     -19.9610      2.00000
     12     -19.8078      2.00000
     13     -18.7911      2.00000
     14     -18.6029      2.00000
     15     -17.5855      2.00000
     16     -16.8745      2.00000
     17     -16.2676      2.00000
     18     -15.5296      2.00000
     19     -14.7719      2.00000
     20     -14.0817      2.00000
     21     -13.4131      2.00000
     22     -13.3314      2.00000
     23     -13.2384      2.00000
     24     -13.1097      2.00000
     25     -12.9571      2.00000
     26     -12.7432      2.00000
     27     -12.7026      2.00000
     28     -12.5799      2.00000
     29     -12.1666      2.00000
     30     -12.0164      2.00000
     31     -11.9667      2.00000
     32     -11.8091      2.00000
     33     -11.5371      2.00000
     34     -11.3569      2.00000
     35     -11.1441      2.00000
     36     -11.1066      2.00000
     37     -10.6739      2.00000
     38     -10.5009      2.00000
     39     -10.4730      2.00000
     40      -9.9787      2.00000
     41      -9.7936      2.00000
     42      -9.7708      2.00000
     43      -9.2298      2.00000
     44      -9.0278      2.00000
     45      -8.9987      2.00000
     46      -8.4972      2.00000
     47      -8.3271      2.00000
     48      -8.3036      2.00000
     49      -7.8558      2.00000
     50      -7.6900      2.00000
     51      -7.6683      2.00000
     52      -7.1107      2.00000
     53      -6.8389      2.00000
     54      -6.7748      2.00000
     55      -6.1396      2.00000
     56      -6.0130      2.00000
     57      -5.8886      2.00000
     58      -5.6977      2.00000
     59      -5.6325      2.00000
     60      -5.5739      2.07513
     61      -5.3504      0.00000
     62      -5.2427      0.00000
     63      -4.9304      0.00000
     64      -4.8744      0.00000
     65      -4.4563      0.00000
     66      -4.3813      0.00000
     67      -4.0703      0.00000
     68      -3.8368      0.00000
     69      -3.5608      0.00000
     70      -3.4339      0.00000
     71      -3.3422      0.00000
     72      -3.1785      0.00000
     73      -3.1270      0.00000
     74      -3.1264      0.00000
     75      -2.9967      0.00000
     76      -2.8284      0.00000
     77      -2.6156      0.00000
     78      -2.5346      0.00000
     79      -2.4664      0.00000
     80      -2.4229      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.9348      2.00000
      2     -26.8301      2.00000
      3     -25.9618      2.00000
      4     -25.0883      2.00000
      5     -24.4711      2.00000
      6     -23.7674      2.00000
      7     -22.9907      2.00000
      8     -22.2867      2.00000
      9     -21.6746      2.00000
     10     -20.7969      2.00000
     11     -19.9610      2.00000
     12     -19.8078      2.00000
     13     -18.7906      2.00000
     14     -18.6026      2.00000
     15     -17.5866      2.00000
     16     -16.8750      2.00000
     17     -16.2675      2.00000
     18     -15.5296      2.00000
     19     -14.7716      2.00000
     20     -14.0815      2.00000
     21     -13.4125      2.00000
     22     -13.3198      2.00000
     23     -13.2392      2.00000
     24     -13.1232      2.00000
     25     -12.9626      2.00000
     26     -12.7403      2.00000
     27     -12.6904      2.00000
     28     -12.5801      2.00000
     29     -12.1602      2.00000
     30     -12.0288      2.00000
     31     -11.9715      2.00000
     32     -11.8085      2.00000
     33     -11.5365      2.00000
     34     -11.3518      2.00000
     35     -11.1496      2.00000
     36     -11.1052      2.00000
     37     -10.6683      2.00000
     38     -10.5083      2.00000
     39     -10.4729      2.00000
     40      -9.9726      2.00000
     41      -9.7999      2.00000
     42      -9.7716      2.00000
     43      -9.2241      2.00000
     44      -9.0336      2.00000
     45      -8.9985      2.00000
     46      -8.4907      2.00000
     47      -8.3347      2.00000
     48      -8.3027      2.00000
     49      -7.8486      2.00000
     50      -7.6984      2.00000
     51      -7.6692      2.00000
     52      -7.1062      2.00000
     53      -6.8430      2.00000
     54      -6.7714      2.00000
     55      -6.1480      2.00000
     56      -6.0120      2.00000
     57      -5.8865      2.00000
     58      -5.6987      2.00000
     59      -5.6350      2.00000
     60      -5.5700      1.31536
     61      -5.3540      0.00000
     62      -5.1916      0.00000
     63      -4.9282      0.00000
     64      -4.8829      0.00000
     65      -4.3984      0.00000
     66      -4.2518      0.00000
     67      -4.0306      0.00000
     68      -3.9111      0.00000
     69      -3.8103      0.00000
     70      -3.4243      0.00000
     71      -3.3336      0.00000
     72      -3.1874      0.00000
     73      -3.0818      0.00000
     74      -3.0720      0.00000
     75      -2.9889      0.00000
     76      -2.9222      0.00000
     77      -2.8533      0.00000
     78      -2.6037      0.00000
     79      -2.5814      0.00000
     80      -2.4711      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
 10.594  14.096   0.000  -0.001   0.002  -0.000   0.004  -0.011
 14.096  18.756   0.000  -0.001   0.003  -0.000   0.005  -0.015
  0.000   0.000  -4.658   0.000  -0.000   9.109  -0.000   0.000
 -0.001  -0.001   0.000  -4.663   0.013  -0.000   9.118  -0.021
  0.002   0.003  -0.000   0.013  -4.685   0.000  -0.021   9.151
 -0.000  -0.000   9.109  -0.000   0.000 -19.969   0.000  -0.000
  0.004   0.005  -0.000   9.118  -0.021   0.000 -19.982   0.031
 -0.011  -0.015   0.000  -0.021   9.151  -0.000   0.031 -20.033
 total augmentation occupancy for first ion, spin component:           1
  8.613  -3.871   0.000  -0.478   1.084   0.000  -0.090   0.202
 -3.871   1.859   0.000   0.290  -0.667   0.000   0.055  -0.122
  0.000   0.000   1.212   0.000   0.000   0.073   0.000   0.000
 -0.478   0.290   0.000   1.420  -0.423   0.000   0.105  -0.068
  1.084  -0.667   0.000  -0.423   2.115   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.004   0.000   0.000
 -0.090   0.055   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.202  -0.122   0.000  -0.068   0.215   0.000  -0.010   0.025


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


    CHARGE:  cpu time      4.4123: real time      4.4365
    FORLOC:  cpu time      0.4139: real time      0.4155
    FORNL :  cpu time      4.8249: real time      4.8624
    STRESS:  cpu time     26.5167: real time     26.7233
    FORCOR:  cpu time      2.2002: real time      2.2100
    FORHAR:  cpu time      0.8892: real time      0.8935
    MIXING:  cpu time      0.3100: real time      0.3115
    OFIELD:  cpu time      0.0002: real time      0.0004

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.02860

 E6    (eV) :    -1.5065
 E8    (eV) :    -0.5221
 % E8        : 25.74
    FORVDW:  cpu time      0.1329: real time      0.1336

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    27.44453    27.44453    27.44453
  Ewald   80264.94796 77473.56836-80797.73867    -0.00000    -0.00000 -1391.96579
  Hartree 80089.29140 79383.06059-78311.20066     0.00000    -0.00000  -392.35355
  E(xc)    -455.00276  -469.12609  -466.18143     0.00000    -0.00000    -6.73950
  Local  ************************157690.07396    -0.00000    -0.00000  1622.79660
  n-local  -219.40040  -166.34109  -178.04257    -0.01567     0.00522    24.87782
  augment     6.47132     6.70558     6.57800     0.00000     0.00000     0.18254
  Kinetic  1802.72978  2099.24556  2030.96124     0.06055    -0.01273   142.41761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.32800    -2.57335    -2.08784     0.00000    -0.00000    -0.13740
  -------------------------------------------------------------------------------------
  Total       3.11554     1.29990    -0.19343     0.00000     0.00000    -0.92167
  in kB       2.13679     0.89154    -0.13266     0.00000     0.00000    -0.63213
  external pressure =        0.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E+03 0.152E-12 -.643E+03   -.157E+03 0.709E-15 0.645E+03   0.371E+01 -.128E-18 -.132E+01   0.185E-01 -.434E-12 0.350E+00
   0.126E+03 0.172E-11 -.274E+03   -.131E+03 -.111E-14 0.277E+03   0.521E+01 -.742E-19 -.216E+01   -.907E-02 -.223E-12 0.420E+00
   0.121E+03 -.732E-14 0.103E+03   -.126E+03 0.102E-14 -.100E+03   0.521E+01 0.689E-19 -.218E+01   -.109E-01 -.927E-12 0.438E+00
   0.117E+03 -.534E-12 -.210E+02   -.122E+03 0.530E-15 0.237E+02   0.528E+01 0.358E-19 -.221E+01   0.223E-01 -.185E-11 0.410E+00
   0.125E+03 0.146E-12 -.152E+03   -.130E+03 0.260E-15 0.154E+03   0.533E+01 -.504E-19 -.220E+01   0.273E-02 -.218E-11 0.400E+00
   0.109E+03 0.237E-13 -.402E+03   -.114E+03 -.311E-15 0.405E+03   0.523E+01 -.648E-19 -.225E+01   -.142E-01 0.143E-11 0.393E+00
   0.120E+03 -.145E-12 -.715E+03   -.124E+03 0.141E-15 0.717E+03   0.354E+01 0.159E-18 -.144E+01   -.445E-01 0.250E-12 0.294E+00
   0.114E+03 -.322E-13 0.372E+03   -.120E+03 0.149E-14 -.369E+03   0.542E+01 -.838E-20 -.219E+01   0.554E-01 0.483E-13 0.287E+00
   0.119E+03 0.304E-12 -.545E+03   -.124E+03 0.303E-15 0.548E+03   0.560E+01 -.120E-20 -.229E+01   0.200E-01 0.185E-11 0.368E+00
   0.150E+03 0.179E-12 0.565E+03   -.154E+03 -.122E-14 -.561E+03   0.499E+01 -.139E-19 -.240E+01   -.398E+00 -.648E-12 0.230E+00
   0.105E+03 0.146E-11 0.470E+03   -.109E+03 0.865E-15 -.467E+03   0.470E+01 -.986E-19 -.190E+01   -.720E-01 0.161E-12 0.330E+00
   0.132E+03 0.354E-12 0.238E+03   -.137E+03 -.225E-15 -.235E+03   0.536E+01 -.731E-19 -.225E+01   -.503E-01 0.925E-12 0.374E+00
   0.296E+02 -.747E-13 -.549E+02   -.348E+02 -.462E-15 0.572E+02   0.545E+01 0.242E-20 -.249E+01   0.266E-02 -.283E-12 0.987E-01
   0.242E+02 -.508E-13 -.150E+03   -.295E+02 0.295E-15 0.152E+03   0.546E+01 0.132E-19 -.250E+01   0.709E-03 0.130E-12 0.881E-01
   0.318E+02 0.478E-12 -.854E+02   -.370E+02 -.863E-15 0.877E+02   0.545E+01 -.336E-20 -.248E+01   0.365E-03 0.164E-12 0.103E+00
   0.304E+02 -.344E-13 0.979E+01   -.355E+02 -.227E-15 -.750E+01   0.545E+01 -.342E-20 -.249E+01   -.588E-02 -.202E-12 0.107E+00
   0.468E+02 -.179E-13 -.178E+03   -.516E+02 0.168E-15 0.180E+03   0.542E+01 0.979E-20 -.248E+01   0.159E-01 -.187E-12 0.774E-01
   0.382E+02 -.523E-14 0.133E+03   -.433E+02 -.244E-15 -.130E+03   0.542E+01 -.174E-20 -.252E+01   -.832E-01 -.838E-13 0.654E-01
   0.286E+02 0.194E-13 -.216E+02   -.337E+02 -.488E-15 0.239E+02   0.545E+01 -.772E-20 -.249E+01   0.237E-02 -.377E-12 0.105E+00
   0.271E+02 0.187E-13 0.752E+02   -.323E+02 0.158E-15 -.729E+02   0.546E+01 -.677E-20 -.248E+01   0.222E-01 0.138E-13 0.870E-01
   0.290E+02 0.446E-12 0.101E+03   -.340E+02 0.602E-15 -.992E+02   0.543E+01 0.210E-20 -.249E+01   -.283E-01 0.139E-12 0.107E+00
   0.438E+02 -.179E-13 -.192E+03   -.485E+02 -.102E-14 0.194E+03   0.538E+01 -.119E-19 -.249E+01   -.144E-02 0.904E-14 0.640E-01
   0.279E+02 -.158E-12 -.115E+03   -.329E+02 -.568E-15 0.117E+03   0.545E+01 0.108E-19 -.250E+01   -.827E-02 0.146E-12 0.991E-01
   0.309E+02 0.429E-13 0.437E+02   -.361E+02 -.454E-15 -.414E+02   0.546E+01 0.560E-20 -.248E+01   -.402E-02 0.136E-12 0.911E-01
   -.139E+03 -.118E-12 -.293E+03   0.174E+03 -.297E-14 0.277E+03   -.343E+02 0.424E-18 0.176E+02   0.970E-04 0.325E-11 0.491E+00
   -.116E+03 0.448E-12 -.460E+03   0.151E+03 -.975E-15 0.443E+03   -.342E+02 0.497E-19 0.178E+02   0.260E-01 0.426E-11 0.485E+00
   -.130E+03 0.971E-13 0.195E+03   0.165E+03 -.505E-14 -.211E+03   -.343E+02 -.274E-18 0.177E+02   0.310E-01 -.148E-11 0.488E+00
   -.121E+03 0.357E-16 0.311E+02   0.156E+03 -.167E-14 -.478E+02   -.344E+02 0.368E-18 0.177E+02   -.118E-01 -.232E-11 0.509E+00
   -.108E+03 0.992E-13 -.583E+03   0.143E+03 0.313E-15 0.566E+03   -.351E+02 -.204E-18 0.179E+02   -.303E-01 0.109E-11 0.473E+00
   -.133E+03 0.394E-12 0.347E+03   0.168E+03 -.203E-14 -.364E+03   -.345E+02 0.288E-19 0.177E+02   0.308E-01 -.580E-12 0.540E+00
   -.112E+03 -.239E-13 0.506E+03   0.147E+03 0.442E-14 -.522E+03   -.345E+02 -.253E-18 0.175E+02   -.998E-01 0.179E-11 0.508E+00
   -.120E+03 -.949E-14 0.685E+03   0.155E+03 0.158E-14 -.701E+03   -.338E+02 -.754E-19 0.175E+02   -.460E-01 0.673E-12 0.238E+00
   -.172E+03 0.131E-11 0.808E+03   0.209E+03 -.364E-14 -.825E+03   -.363E+02 -.744E-19 0.185E+02   0.349E+00 0.410E-14 0.145E+00
   -.134E+03 -.260E-12 0.893E+03   0.171E+03 -.146E-14 -.910E+03   -.358E+02 0.454E-19 0.184E+02   0.117E+00 -.261E-12 -.308E-01
   -.126E+03 0.456E-11 -.124E+03   0.162E+03 -.499E-15 0.108E+03   -.345E+02 -.220E-18 0.177E+02   -.125E-01 -.817E-12 0.527E+00
   -.164E+03 -.200E-11 -.707E+03   0.199E+03 0.151E-14 0.690E+03   -.350E+02 0.241E-18 0.173E+02   -.542E-01 0.792E-12 0.403E+00
 -----------------------------------------------------------------------------------------------
   0.305E+03 0.877E-11 -.141E+03   0.000E+00 -.111E-13 -.341E-12   -.292E+03 -.185E-18 0.158E+03   -.268E+00 0.441E-11 0.102E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -65.29452      0.00000     30.89740        -0.620733     -0.000000      0.410432
    -54.83960      2.37830     28.17305        -0.169089      0.000000      0.176098
    -53.77995      0.00000     25.44870        -0.171572      0.000000      0.189767
    -51.00141      2.37830     26.35682        -0.164479     -0.000000      0.172359
    -57.61814      0.00000     27.26493        -0.164660      0.000000      0.169788
    -61.45633      0.00000     29.08117        -0.169814      0.000000      0.178099
    -62.51598      2.37830     31.80552        -0.423250      0.000000      0.336366
    -49.94176      0.00000     23.63247        -0.110917      0.000000      0.095413
    -58.67779      2.37830     29.98929        -0.182584      0.000000      0.191284
    -46.10357      0.00000     21.81623        -0.153169      0.000000      0.254150
    -43.32503      2.37830     22.72435        -0.481749     -0.000000      0.315021
    -47.16322      2.37830     24.54058        -0.184558     -0.000000      0.191521
    -58.60559      0.00000     27.73220        -0.068428     -0.000000     -0.849307
    -59.66524      2.37830     30.45655        -0.166212      0.000000     -0.761391
    -55.82705      2.37830     28.64031        -0.032090     -0.000000     -0.866321
    -54.76740      0.00000     25.91596        -0.031572     -0.000000     -0.853481
    -66.28197      0.00000     31.36466         0.255203      0.000000     -0.959356
    -47.09102      0.00000     22.28349        -0.148855      0.000000     -0.770238
    -51.98886      2.37830     26.82408        -0.033557      0.000000     -0.855937
    -50.92921      0.00000     24.09973        -0.038348      0.000000     -0.861580
    -44.31248      2.37830     23.19161         0.032102      0.000000     -0.864037
    -63.50343      2.37830     32.27278         0.311690      0.000000     -0.883496
    -62.44378      0.00000     29.54843         0.029438      0.000000     -0.858028
    -48.15067      2.37830     25.00784        -0.070342      0.000000     -0.837071
    -60.40787      0.00000     28.58504         0.205709      0.000000      0.669565
    -57.62933      2.37830     29.49315         0.268215      0.000000      0.678045
    -49.95295      2.37830     25.86069         0.218730     -0.000000      0.686042
    -56.56968      0.00000     26.76880         0.212748     -0.000000      0.678287
    -64.24606      0.00000     30.40127         0.173435     -0.000000      0.630495
    -52.73149      0.00000     24.95257         0.204284      0.000000      0.684049
    -46.11476      2.37830     24.04445         0.190007     -0.000000      0.659352
    -48.89330      0.00000     23.13633         0.225347     -0.000000      0.669971
    -42.27657      2.37830     22.22822         0.617616     -0.000000      0.438681
    -45.05511      0.00000     21.32010         0.343835      0.000000      0.454658
    -53.79114      2.37830     27.67692         0.197347     -0.000000      0.670312
    -61.46752      2.37830     31.30939         0.100272     -0.000000      0.620489
 -----------------------------------------------------------------------------------
    total drift:                               12.963822      0.000000     27.377454


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -239.38551738 eV

  energy  without entropy=     -239.38551738  energy(sigma->0) =     -239.38551738
 


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


    POTLOK:  cpu time      2.0569: real time      2.0678


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


 writing wavefunctions
     LOOP+:  cpu time   5882.2885: real time   5926.4344
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.570131;  120.000000 electrons
         Band energy:-0.160463E+04;  BLOECHL correction:   -0.007230

 total amount of memory used by VASP MPI-rank0   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6000.760
                            User time (sec):     5787.209
                          System time (sec):      213.550
                         Elapsed time (sec):     6046.075
  
                   Maximum memory used (kb):     1242516.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1915595
                          Major page faults:          124
                 Voluntary context switches:         1426
