 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:21:19
 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  0.652-  17 1.09  29 1.16
   2  0.500  0.500  0.546-  15 1.09  35 1.16
   3  0.000  0.000  0.493-  16 1.09  30 1.16
   4  0.500  0.500  0.493-  19 1.09  27 1.16
   5  0.000  0.000  0.546-  13 1.09  28 1.16
   6  0.000  0.000  0.599-  23 1.09  25 1.16
   7  0.500  0.500  0.652-  22 1.09  36 1.16
   8  0.000  0.000  0.440-  20 1.09  32 1.16
   9  0.500  0.500  0.599-  14 1.09  26 1.16
  10  0.000  0.000  0.387-  18 1.09  34 1.16
  11  0.500  0.500  0.387-  21 1.09  33 1.16
  12  0.500  0.500  0.440-  24 1.09  31 1.16
  13  0.000  0.000  0.560-   5 1.09
  14  0.500  0.500  0.613-   9 1.09
  15  0.500  0.500  0.560-   2 1.09
  16  0.000  0.000  0.507-   3 1.09
  17  0.000  0.000  0.666-   1 1.09
  18  0.000  0.000  0.401-  10 1.09
  19  0.500  0.500  0.507-   4 1.09
  20  0.000  0.000  0.454-   8 1.09
  21  0.500  0.500  0.401-  11 1.09
  22  0.500  0.500  0.666-   7 1.09
  23  0.000  0.000  0.613-   6 1.09
  24  0.500  0.500  0.454-  12 1.09
  25  0.000  0.000  0.585-   6 1.16
  26  0.500  0.500  0.585-   9 1.16
  27  0.500  0.500  0.479-   4 1.16
  28  0.000  0.000  0.532-   5 1.16
  29  0.000  0.000  0.638-   1 1.16
  30  0.000  0.000  0.479-   3 1.16
  31  0.500  0.500  0.426-  12 1.16
  32  0.000  0.000  0.426-   8 1.16
  33  0.500  0.500  0.373-  11 1.16
  34  0.000  0.000  0.373-  10 1.16
  35  0.500  0.500  0.532-   2 1.16
  36  0.500  0.500  0.638-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =     9.3894370682
 COS(beta)  =    -0.0399659656
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -2.3927127827,  59.8209268023)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =     9.3894370682
 COS(beta)  =    -0.0399659656
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,  -2.3927127827,  59.8209268023)
 
   2 primitive cells build up your supercell.
 

 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 following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =     9.3894370682
 COS(beta)  =    -0.0399659656
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,  -2.3927127827,  59.8209268023)
 
   2 primitive cells build up your supercell.
 

 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     2 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     766.4113

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031  3.188090991  0.000000000     0.248841019  0.156833667  0.006273021
    -2.009315031  3.188090991  0.000000000    -0.248841019  0.156833667  0.006273021
     0.000000000 -2.392712783 59.820926802     0.000000000  0.000000000  0.016716558

  length of vectors
     3.768457384  3.768457384 59.868759449     0.294207414  0.294207414  0.016716558

  position of ions in fractional coordinates (direct lattice)
     0.783633412  0.783633412  0.652045824
     0.630872508  0.630872508  0.546140937
     0.054492056  0.054492056  0.493188493
     0.207252960  0.207252960  0.599093380
     0.478111604  0.478111604  0.440236050
     0.901731152  0.901731152  0.387283606
     0.521888396  0.521888396  0.559763950
     0.098268848  0.098268848  0.612716394
     0.945507944  0.945507944  0.506811507
     0.674649300  0.674649300  0.665668837
     0.792747040  0.792747040  0.400906620
     0.369127492  0.369127492  0.453859063
     0.322971315  0.322971315  0.584628586
     0.170210412  0.170210412  0.478723699
     0.746590864  0.746590864  0.531676142
     0.899351767  0.899351767  0.637581029
     0.593829960  0.593829960  0.425771255
     0.017449508  0.017449508  0.372818812

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           5
                 3           3
                 4           6
                 5           8
                 6          10
                 7          13
                 8          23
                 9          16
                10          17
                11          18
                12          20
                13          25
                14          30
                15          28
                16          29
                17          32
                18          34

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.031366733  0.028001097     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.016716558     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.016716558

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      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=  16639
   dimension x,y,z NGX =    40 NGY =   64 NGZ =  800
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 1600
   support grid    NGXF=    80 NGYF=  128 NGZF= 1600
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 33.17 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 15.60196.15*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.58       287.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.700333  1.323438  6.673200  0.490466
  Thomas-Fermi vector in A             =   1.784457
 
 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 :     1532.82
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-53.402168633 59.820926802     0.000000000  0.000000000  0.016716558

  length of vectors
     4.018630062  6.376181981 80.189368985     0.248841019  0.210234001  0.016716558


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1532.82
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-53.402168633 59.820926802     0.000000000  0.000000000  0.016716558

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.03136673  0.02800110       0.080
   0.04976820  0.03136673  0.02800110       0.160
   0.09953641  0.03136673  0.02800110       0.160
   0.00000000  0.06273347  0.05600219       0.080
   0.04976820  0.06273347  0.05600219       0.160
   0.09953641  0.06273347  0.05600219       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  0.65204582
   0.50000000  0.50000000  0.54614094
   0.00000000  0.00000000  0.49318849
   0.50000000  0.50000000  0.49318849
   0.00000000  0.00000000  0.54614094
   0.00000000  0.00000000  0.59909338
   0.50000000  0.50000000  0.65204582
   0.00000000  0.00000000  0.44023605
   0.50000000  0.50000000  0.59909338
   0.00000000  0.00000000  0.38728361
   0.50000000  0.50000000  0.38728361
   0.50000000  0.50000000  0.44023605
   0.00000000  0.00000000  0.55976395
   0.50000000  0.50000000  0.61271639
   0.50000000  0.50000000  0.55976395
   0.00000000  0.00000000  0.50681151
   0.00000000  0.00000000  0.66566884
   0.00000000  0.00000000  0.40090662
   0.50000000  0.50000000  0.50681151
   0.00000000  0.00000000  0.45385906
   0.50000000  0.50000000  0.40090662
   0.50000000  0.50000000  0.66566884
   0.00000000  0.00000000  0.61271639
   0.50000000  0.50000000  0.45385906
   0.00000000  0.00000000  0.58462859
   0.50000000  0.50000000  0.58462859
   0.50000000  0.50000000  0.47872370
   0.00000000  0.00000000  0.53167614
   0.00000000  0.00000000  0.63758103
   0.00000000  0.00000000  0.47872370
   0.50000000  0.50000000  0.42577126
   0.00000000  0.00000000  0.42577126
   0.50000000  0.50000000  0.37281881
   0.00000000  0.00000000  0.37281881
   0.50000000  0.50000000  0.53167614
   0.50000000  0.50000000  0.63758103
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-34.82066102 39.00598548
   2.00931503-25.97701940 32.67065699
   0.00000000-26.33733507 29.50299274
   2.00931503-23.14924408 29.50299274
   0.00000000-29.16511039 32.67065699
   0.00000000-31.99288571 35.83832123
   2.00931503-31.63257003 39.00598548
   0.00000000-23.50955975 26.33532849
   2.00931503-28.80479472 35.83832123
   0.00000000-20.68178444 23.16766425
   2.00931503-17.49369345 23.16766425
   2.00931503-20.32146876 26.33532849
   0.00000000-29.89260888 33.48559831
   2.00931503-29.53229321 36.65326256
   2.00931503-26.70451789 33.48559831
   0.00000000-27.06483356 30.31793406
   0.00000000-35.54815951 39.82092680
   0.00000000-21.40928293 23.98260557
   2.00931503-23.87674257 30.31793406
   0.00000000-24.23705824 27.15026982
   2.00931503-18.22119194 23.98260557
   2.00931503-32.36006852 39.82092680
   0.00000000-32.72038420 36.65326256
   2.00931503-21.04896725 27.15026982
   0.00000000-31.22043431 34.97302382
   2.00931503-28.03234332 34.97302382
   2.00931503-22.37679269 28.63769533
   0.00000000-28.39265900 31.80535958
   0.00000000-34.04820963 38.14068807
   0.00000000-25.56488368 28.63769533
   2.00931503-19.54901737 25.47003108
   0.00000000-22.73710836 25.47003108
   2.00931503-16.72124205 22.30236684
   0.00000000-19.90933304 22.30236684
   2.00931503-25.20456801 31.80535958
   2.00931503-30.86011864 38.14068807
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   94011
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   94020
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   94042
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:   94001
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:   93949
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:   94048
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:   93846
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:   93814
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:   94002

 maximum and minimum number of plane-waves per node :     23571    23425

 maximum number of plane-waves:     94048
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  196
   IXMIN=  -10   IYMIN=  -15   IZMIN= -196


 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   287641. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54162. kBytes
   fftplans  :      49478. kBytes
   grid      :      86087. kBytes
   one-center:         27. kBytes
   wavefun   :      67887. kBytes
 
     INWAV:  cpu time      3.0598: real time      3.0867
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =393
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 231477 points

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


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


 Maximum index for augmentation-charges         1154 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.154
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 2x16

    FEWALD:  cpu time      0.0018: real time      0.0018


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




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


    POTLOK:  cpu time      0.7253: real time      0.7307
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     19.2031: real time     19.3614
 BZINTS: Fermi energy:   -4.948534;  120.000000 electrons
         Band energy:-0.153089E+04;  BLOECHL correction:   -0.006924
       DOS:  cpu time      0.0094: real time      0.0095
    CHARGE:  cpu time      1.4941: real time      1.5046
    MIXING:  cpu time      0.0313: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     21.4678: real time     21.6425

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2365982E+03  (-0.8395389E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5034694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839249     -0.940124 electrons x Angstroem
 Tr[quadrupol]      -808.615390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135312 eV
 added-field ion interaction         19.748226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17897E-01    rms(broyden)= 0.17897E-01
  rms(prec ) = 0.24037E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43885357
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.62851026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12126353
  PAW double counting   =     10798.85327271   -10823.72977005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.89235024
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59822049 eV

  energy without entropy =     -236.59822049  energy(sigma->0) =     -236.59822049


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




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


    POTLOK:  cpu time      0.7277: real time      0.7322
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     18.5547: real time     18.7012
 BZINTS: Fermi energy:   -5.024661;  120.000000 electrons
         Band energy:-0.153151E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      1.4394: real time      1.4520
    MIXING:  cpu time      0.0262: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     20.7554: real time     20.9192

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9565676E-02  (-0.1585674E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5230812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.831376     -0.931304 electrons x Angstroem
 Tr[quadrupol]      -808.566669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132785 eV
 added-field ion interaction         19.562966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98728E-01    rms(broyden)= 0.98727E-01
  rms(prec ) = 0.12638E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1425
  0.1425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.25612018
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120428.80150036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08637199
  PAW double counting   =     10796.70525163   -10821.57912477
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1531.51392509
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.60778617 eV

  energy without entropy =     -236.60778617  energy(sigma->0) =     -236.60778617


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




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


    POTLOK:  cpu time      0.7203: real time      0.7250
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.5874: real time     18.7542
 BZINTS: Fermi energy:   -4.962033;  120.000000 electrons
         Band energy:-0.153092E+04;  BLOECHL correction:   -0.003595
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      1.4846: real time      1.4962
    MIXING:  cpu time      0.0260: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     20.8306: real time     21.0138

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1151389E-01  (-0.1368564E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5116256 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837351     -0.937998 electrons x Angstroem
 Tr[quadrupol]      -808.606274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134701 eV
 added-field ion interaction         19.703579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34267E-01    rms(broyden)= 0.34267E-01
  rms(prec ) = 0.45033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2475
  0.2475  0.2475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.39481722
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.55283397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11756622
  PAW double counting   =     10798.52363330   -10823.40047316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.91800215
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59627228 eV

  energy without entropy =     -236.59627228  energy(sigma->0) =     -236.59627228


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




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


    POTLOK:  cpu time      0.7165: real time      0.7221
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     18.6625: real time     18.8180
 BZINTS: Fermi energy:   -4.952522;  120.000000 electrons
         Band energy:-0.153087E+04;  BLOECHL correction:   -0.005935
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      1.4681: real time      1.4794
    MIXING:  cpu time      0.0257: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time     20.8851: real time     21.0577

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1148311E-02  (-0.5529508E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5087384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838523     -0.939310 electrons x Angstroem
 Tr[quadrupol]      -808.612402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135078 eV
 added-field ion interaction         19.731146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17961E-01    rms(broyden)= 0.17961E-01
  rms(prec ) = 0.24142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3464
  0.4046  0.4046  0.2300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.42200686
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.63213872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12040887
  PAW double counting   =     10798.72851590   -10823.60532162
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.86991212
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59742059 eV

  energy without entropy =     -236.59742059  energy(sigma->0) =     -236.59742059


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




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


    POTLOK:  cpu time      0.7202: real time      0.7248
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.0028: real time     18.1756
 BZINTS: Fermi energy:   -4.949879;  120.000000 electrons
         Band energy:-0.153087E+04;  BLOECHL correction:   -0.006652
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      1.4865: real time      1.4995
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time     20.2488: real time     20.4396

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5029909E-03  (-0.1663771E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5079593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838968     -0.939809 electrons x Angstroem
 Tr[quadrupol]      -808.614603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135222 eV
 added-field ion interaction         19.741624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13256E-01    rms(broyden)= 0.13256E-01
  rms(prec ) = 0.17820E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4045
  0.5290  0.5290  0.2801  0.2801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43234126
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.64798500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12113667
  PAW double counting   =     10798.82375411   -10823.70037090
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.86581995
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59792358 eV

  energy without entropy =     -236.59792358  energy(sigma->0) =     -236.59792358


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




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


    POTLOK:  cpu time      0.7154: real time      0.7192
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     16.2571: real time     16.3876
 BZINTS: Fermi energy:   -4.948675;  120.000000 electrons
         Band energy:-0.153087E+04;  BLOECHL correction:   -0.006932
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4649: real time      1.4750
    MIXING:  cpu time      0.0255: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time     18.4749: real time     18.6195

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2657970E-03  (-0.5332886E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5034957 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839184     -0.940051 electrons x Angstroem
 Tr[quadrupol]      -808.615110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135291 eV
 added-field ion interaction         19.746698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17733E-01    rms(broyden)= 0.17733E-01
  rms(prec ) = 0.23877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5202
  1.1224  0.4751  0.4751  0.2643  0.2643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43734641
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.64981162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12160155
  PAW double counting   =     10798.84224811   -10823.71875833
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.86983575
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59818937 eV

  energy without entropy =     -236.59818937  energy(sigma->0) =     -236.59818937


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




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


    POTLOK:  cpu time      0.7139: real time      0.7191
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     12.8416: real time     12.9595
 BZINTS: Fermi energy:   -4.949864;  120.000000 electrons
         Band energy:-0.153086E+04;  BLOECHL correction:   -0.006656
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4889: real time      1.4986
    MIXING:  cpu time      0.0263: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     15.0824: real time     15.2154

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.2639541E-03  (-0.2191319E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5079236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838957     -0.939796 electrons x Angstroem
 Tr[quadrupol]      -808.614263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135218 eV
 added-field ion interaction         19.741350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13057E-01    rms(broyden)= 0.13057E-01
  rms(prec ) = 0.17631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  1.6179  0.4908  0.4908  0.5156  0.2452  0.2452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43207153
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.65243965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12129513
  PAW double counting   =     10798.81117011   -10823.68776142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.86128137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59792542 eV

  energy without entropy =     -236.59792542  energy(sigma->0) =     -236.59792542


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




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


    POTLOK:  cpu time      0.7167: real time      0.7208
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     13.2618: real time     13.3769
 BZINTS: Fermi energy:   -4.949136;  120.000000 electrons
         Band energy:-0.153086E+04;  BLOECHL correction:   -0.006868
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.4646: real time      1.4742
    MIXING:  cpu time      0.0263: real time      0.0264
    --------------------------------------------
      LOOP:  cpu time     15.4812: real time     15.6101

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1640662E-03  (-0.8008222E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839087     -0.939943 electrons x Angstroem
 Tr[quadrupol]      -808.614590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135260 eV
 added-field ion interaction         19.744424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11661E-01    rms(broyden)= 0.11661E-01
  rms(prec ) = 0.15731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  1.5550  0.7795  0.7795  0.4400  0.4400  0.2575  0.2575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43510326
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.65718440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12150968
  PAW double counting   =     10798.84019093   -10823.71672146
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.86000774
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59808949 eV

  energy without entropy =     -236.59808949  energy(sigma->0) =     -236.59808949


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




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


    POTLOK:  cpu time      0.7158: real time      0.7205
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.5174: real time     12.6156
 BZINTS: Fermi energy:   -4.948857;  120.000000 electrons
         Band energy:-0.153086E+04;  BLOECHL correction:   -0.006924
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4798: real time      1.4893
    MIXING:  cpu time      0.0267: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     14.7514: real time     14.8641

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7116310E-04  (-0.2914509E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839139     -0.940000 electrons x Angstroem
 Tr[quadrupol]      -808.614427

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135277 eV
 added-field ion interaction         19.745635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17634E-01    rms(broyden)= 0.17634E-01
  rms(prec ) = 0.23767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6412
  1.6196  1.1001  0.4659  0.4659  0.4775  0.4775  0.2615  0.2615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43629762
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.65750207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12156725
  PAW double counting   =     10798.83366316   -10823.71014639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.86106046
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816065 eV

  energy without entropy =     -236.59816065  energy(sigma->0) =     -236.59816065


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




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


    POTLOK:  cpu time      0.7180: real time      0.7227
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     12.8196: real time     12.9215
 BZINTS: Fermi energy:   -4.949481;  120.000000 electrons
         Band energy:-0.153085E+04;  BLOECHL correction:   -0.006775
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4639: real time      1.4740
    MIXING:  cpu time      0.0282: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time     15.0413: real time     15.1583

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1463987E-03  (-0.1203972E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5077908 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839006     -0.939852 electrons x Angstroem
 Tr[quadrupol]      -808.613896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135234 eV
 added-field ion interaction         19.742512 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12283E-01    rms(broyden)= 0.12283E-01
  rms(prec ) = 0.16575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  1.7858  1.7858  0.8573  0.5680  0.5680  0.4475  0.4475  0.2608  0.2608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43321727
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.66110233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12144755
  PAW double counting   =     10798.83807781   -10823.71463724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.85403757
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59801425 eV

  energy without entropy =     -236.59801425  energy(sigma->0) =     -236.59801425


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




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


    POTLOK:  cpu time      0.7182: real time      0.7224
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     12.6260: real time     12.7387
 BZINTS: Fermi energy:   -4.948949;  120.000000 electrons
         Band energy:-0.153085E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4828: real time      1.4952
    MIXING:  cpu time      0.0277: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time     14.8667: real time     14.9962

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1214830E-03  (-0.7035218E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035524 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839095     -0.939952 electrons x Angstroem
 Tr[quadrupol]      -808.613868

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135263 eV
 added-field ion interaction         19.744619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17568E-01    rms(broyden)= 0.17568E-01
  rms(prec ) = 0.23687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8290
  2.1607  2.1607  0.8926  0.6553  0.6553  0.4431  0.4431  0.2605  0.2605  0.3579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43529584
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.66393715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12157341
  PAW double counting   =     10798.84672265   -10823.72322929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.85358145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813573 eV

  energy without entropy =     -236.59813573  energy(sigma->0) =     -236.59813573


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




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


    POTLOK:  cpu time      0.7146: real time      0.7198
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     12.3654: real time     12.4673
 BZINTS: Fermi energy:   -4.949543;  120.000000 electrons
         Band energy:-0.153085E+04;  BLOECHL correction:   -0.006758
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4609: real time      1.4710
    MIXING:  cpu time      0.0272: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     14.5801: real time     14.6974

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1364508E-03  (-0.1342989E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5078099 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838971     -0.939812 electrons x Angstroem
 Tr[quadrupol]      -808.613308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135222 eV
 added-field ion interaction         19.741685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12407E-01    rms(broyden)= 0.12406E-01
  rms(prec ) = 0.16740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  1.8469  1.5277  1.5277  0.6715  0.6715  0.6993  0.4447  0.4447  0.4120  0.2607
  0.2607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43240191
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.66628351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12144208
  PAW double counting   =     10798.84563803   -10823.72221311
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.84800493
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59799928 eV

  energy without entropy =     -236.59799928  energy(sigma->0) =     -236.59799928


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




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


    POTLOK:  cpu time      0.7162: real time      0.7206
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.8543: real time     12.9737
 BZINTS: Fermi energy:   -4.949036;  120.000000 electrons
         Band energy:-0.153085E+04;  BLOECHL correction:   -0.006902
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4776: real time      1.4871
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     15.0888: real time     15.2222

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1125609E-03  (-0.3033639E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076361 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839053     -0.939905 electrons x Angstroem
 Tr[quadrupol]      -808.613279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135249 eV
 added-field ion interaction         19.743629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11437E-01    rms(broyden)= 0.11437E-01
  rms(prec ) = 0.15427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.0213  2.0213  1.3338  0.8570  0.7135  0.7135  0.4378  0.4378  0.2611  0.2611
  0.3784  0.3784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43431896
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.66942327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12155467
  PAW double counting   =     10798.85118272   -10823.72770677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.84705840
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811184 eV

  energy without entropy =     -236.59811184  energy(sigma->0) =     -236.59811184


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




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


    POTLOK:  cpu time      0.7207: real time      0.7250
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     11.9062: real time     12.0047
 BZINTS: Fermi energy:   -4.948970;  120.000000 electrons
         Band energy:-0.153085E+04;  BLOECHL correction:   -0.006920
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      1.4658: real time      1.4753
    MIXING:  cpu time      0.0296: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time     14.1334: real time     14.2458

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1558508E-04  (-0.2165315E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839062     -0.939915 electrons x Angstroem
 Tr[quadrupol]      -808.613021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135252 eV
 added-field ion interaction         19.743834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17566E-01    rms(broyden)= 0.17565E-01
  rms(prec ) = 0.23678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  2.2008  2.2008  1.3493  0.6795  0.6795  0.7727  0.4370  0.4370  0.5564  0.2610
  0.2610  0.4135  0.4135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43452162
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.66962535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12155718
  PAW double counting   =     10798.84660949   -10823.72311415
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.84709647
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812743 eV

  energy without entropy =     -236.59812743  energy(sigma->0) =     -236.59812743


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




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


    POTLOK:  cpu time      0.7195: real time      0.7237
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.2883: real time     12.3843
 BZINTS: Fermi energy:   -4.949355;  120.000000 electrons
         Band energy:-0.153084E+04;  BLOECHL correction:   -0.006812
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      1.4808: real time      1.4916
    MIXING:  cpu time      0.0305: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time     14.5309: real time     14.6421

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.8892231E-04  (-0.8987283E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5077431 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838977     -0.939819 electrons x Angstroem
 Tr[quadrupol]      -808.612508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135225 eV
 added-field ion interaction         19.741837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12039E-01    rms(broyden)= 0.12038E-01
  rms(prec ) = 0.16246E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8903
  2.5089  2.5089  1.4789  0.7335  0.7335  0.7775  0.7775  0.7601  0.4397  0.4397
  0.2611  0.2611  0.3921  0.3921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43255164
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.67246167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12148846
  PAW double counting   =     10798.84762098   -10823.72417139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.84208677
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59803851 eV

  energy without entropy =     -236.59803851  energy(sigma->0) =     -236.59803851


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




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


    POTLOK:  cpu time      0.7171: real time      0.7217
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1378: real time     12.2338
 BZINTS: Fermi energy:   -4.948923;  120.000000 electrons
         Band energy:-0.153084E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      1.4587: real time      1.4688
    MIXING:  cpu time      0.0308: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time     14.3561: real time     14.4671

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.9850283E-04  (-0.1288763E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839047     -0.939897 electrons x Angstroem
 Tr[quadrupol]      -808.612221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135247 eV
 added-field ion interaction         19.743470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17593E-01    rms(broyden)= 0.17592E-01
  rms(prec ) = 0.23716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9043
  2.6261  2.6261  1.7618  0.8490  0.8490  0.7211  0.7211  0.6115  0.6115  0.4395
  0.4395  0.2611  0.2611  0.3927  0.3927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43416201
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.67483329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12157033
  PAW double counting   =     10798.84745838   -10823.72395617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.84155850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813701 eV

  energy without entropy =     -236.59813701  energy(sigma->0) =     -236.59813701


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




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


    POTLOK:  cpu time      0.7185: real time      0.7229
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1813: real time     12.2757
 BZINTS: Fermi energy:   -4.949218;  120.000000 electrons
         Band energy:-0.153084E+04;  BLOECHL correction:   -0.006850
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4728: real time      1.4858
    MIXING:  cpu time      0.0320: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     14.4163: real time     14.5283

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.7090648E-04  (-0.5862076E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838979     -0.939821 electrons x Angstroem
 Tr[quadrupol]      -808.611723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135225 eV
 added-field ion interaction         19.741872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11777E-01    rms(broyden)= 0.11777E-01
  rms(prec ) = 0.15894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9316
  3.1067  1.7742  1.7742  1.5133  0.7054  0.7054  0.8701  0.8701  0.8078  0.4394
  0.4394  0.5849  0.2611  0.2611  0.3959  0.3959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43258644
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.67763686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151218
  PAW double counting   =     10798.84719217   -10823.72372982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.83701047
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59806610 eV

  energy without entropy =     -236.59806610  energy(sigma->0) =     -236.59806610


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




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


    POTLOK:  cpu time      0.7215: real time      0.7271
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     12.2700: real time     12.4466
 BZINTS: Fermi energy:   -4.948927;  120.000000 electrons
         Band energy:-0.153084E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4630: real time      1.4731
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     14.4979: real time     14.6903

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.6831136E-04  (-0.1217176E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839027     -0.939875 electrons x Angstroem
 Tr[quadrupol]      -808.611409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135241 eV
 added-field ion interaction         19.743007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17591E-01    rms(broyden)= 0.17591E-01
  rms(prec ) = 0.23713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9384
  3.0336  1.9068  1.9068  1.7927  0.8389  0.8389  0.7074  0.7074  0.8203  0.4393
  0.4393  0.6561  0.2611  0.2611  0.3978  0.3978  0.5478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43370590
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.67929133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12156939
  PAW double counting   =     10798.84567198   -10823.72216976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.83664083
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813441 eV

  energy without entropy =     -236.59813441  energy(sigma->0) =     -236.59813441


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




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


    POTLOK:  cpu time      0.7304: real time      0.7343
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.0623: real time     12.1557
 BZINTS: Fermi energy:   -4.949174;  120.000000 electrons
         Band energy:-0.153083E+04;  BLOECHL correction:   -0.006864
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4754: real time      1.4851
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     14.3134: real time     14.4206

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.5895022E-04  (-0.4693901E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838970     -0.939812 electrons x Angstroem
 Tr[quadrupol]      -808.610917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135222 eV
 added-field ion interaction         19.741678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11682E-01    rms(broyden)= 0.11681E-01
  rms(prec ) = 0.15764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9900
  3.5895  1.9597  1.9597  1.9580  0.8652  0.8652  0.8607  0.8607  0.8511  0.7118
  0.7118  0.4393  0.4393  0.2611  0.2611  0.3980  0.3980  0.4298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43239514
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.68191767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152480
  PAW double counting   =     10798.84576503   -10823.72229615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.83256686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59807546 eV

  energy without entropy =     -236.59807546  energy(sigma->0) =     -236.59807546


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




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


    POTLOK:  cpu time      0.7105: real time      0.7264
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.5940: real time     12.6927
 BZINTS: Fermi energy:   -4.948920;  120.000000 electrons
         Band energy:-0.153083E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.4583: real time      1.4683
    MIXING:  cpu time      0.0333: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     14.8081: real time     14.9333

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6035578E-04  (-0.1481557E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839013     -0.939860 electrons x Angstroem
 Tr[quadrupol]      -808.610592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135236 eV
 added-field ion interaction         19.742688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17596E-01    rms(broyden)= 0.17596E-01
  rms(prec ) = 0.23722E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0158
  3.6195  2.5062  2.5062  1.2653  0.9722  0.9722  1.0014  1.0014  0.7166  0.7166
  0.4393  0.4393  0.7041  0.7041  0.2611  0.2611  0.3978  0.3978  0.4178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43339120
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.68325429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12157231
  PAW double counting   =     10798.84483786   -10823.72133353
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.83236960
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813582 eV

  energy without entropy =     -236.59813582  energy(sigma->0) =     -236.59813582


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




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


    POTLOK:  cpu time      0.7195: real time      0.7241
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     11.9400: real time     12.0376
 BZINTS: Fermi energy:   -4.949120;  120.000000 electrons
         Band energy:-0.153083E+04;  BLOECHL correction:   -0.006880
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.4817: real time      1.4916
    MIXING:  cpu time      0.0374: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time     14.1907: real time     14.3031

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.4868866E-04  (-0.3334106E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838967     -0.939807 electrons x Angstroem
 Tr[quadrupol]      -808.610104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135221 eV
 added-field ion interaction         19.741584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11570E-01    rms(broyden)= 0.11570E-01
  rms(prec ) = 0.15613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1522
  6.0677  2.2835  2.2835  1.6404  1.6404  1.0540  1.0540  0.9085  0.7068  0.7068
  0.7273  0.7273  0.4393  0.4393  0.6409  0.2611  0.2611  0.3974  0.3974  0.4074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43230256
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.68577351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153630
  PAW double counting   =     10798.84528375   -10823.72180783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.82864865
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59808713 eV

  energy without entropy =     -236.59808713  energy(sigma->0) =     -236.59808713


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




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


    POTLOK:  cpu time      0.7307: real time      0.7351
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1365: real time     12.2326
 BZINTS: Fermi energy:   -4.948921;  120.000000 electrons
         Band energy:-0.153083E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.4643: real time      1.4744
    MIXING:  cpu time      0.0389: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time     14.3818: real time     14.4926

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4841049E-04  (-0.1563407E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839001     -0.939846 electrons x Angstroem
 Tr[quadrupol]      -808.609764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135232 eV
 added-field ion interaction         19.742402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17597E-01    rms(broyden)= 0.17597E-01
  rms(prec ) = 0.23724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2201
  7.7579  2.5616  1.9297  1.9297  1.8920  0.9872  0.9872  0.7054  0.7054  0.8418
  0.7753  0.7753  0.4393  0.4393  0.5862  0.5862  0.2611  0.2611  0.3975  0.3975
  0.4066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43310944
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.68673441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12157194
  PAW double counting   =     10798.84428320   -10823.72077785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.82860812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813554 eV

  energy without entropy =     -236.59813554  energy(sigma->0) =     -236.59813554


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




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


    POTLOK:  cpu time      0.7217: real time      0.7292
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     11.9495: real time     12.0423
 BZINTS: Fermi energy:   -4.949093;  120.000000 electrons
         Band energy:-0.153083E+04;  BLOECHL correction:   -0.006890
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.4770: real time      1.4871
    MIXING:  cpu time      0.0396: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     14.1997: real time     14.3103

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4220068E-04  (-0.2571053E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838961     -0.939801 electrons x Angstroem
 Tr[quadrupol]      -808.609277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135219 eV
 added-field ion interaction         19.741449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11508E-01    rms(broyden)= 0.11508E-01
  rms(prec ) = 0.15528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4186
 11.7312  2.5897  2.2555  1.7767  1.7767  1.1535  1.1535  0.9314  0.9314  0.7064
  0.7064  0.8727  0.4393  0.4393  0.7465  0.7465  0.2611  0.2611  0.3975  0.3975
  0.5371  0.3987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43216949
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.68909302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154151
  PAW double counting   =     10798.84492915   -10823.72144867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.82521206
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809334 eV

  energy without entropy =     -236.59809334  energy(sigma->0) =     -236.59809334


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




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


    POTLOK:  cpu time      0.7206: real time      0.7251
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     12.2440: real time     12.3668
 BZINTS: Fermi energy:   -4.948923;  120.000000 electrons
         Band energy:-0.153083E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4549: real time      1.4654
    MIXING:  cpu time      0.0399: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     14.4711: real time     14.6092

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4189460E-04  (-0.1620752E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838991     -0.939835 electrons x Angstroem
 Tr[quadrupol]      -808.608929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135229 eV
 added-field ion interaction         19.742169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17597E-01    rms(broyden)= 0.17597E-01
  rms(prec ) = 0.23725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5096
 13.8682  3.2174  1.9104  1.9104  1.9378  1.1860  1.1860  0.9872  0.9872  0.7064
  0.7064  0.8576  0.8097  0.8097  0.4393  0.4393  0.2611  0.2611  0.3975  0.3975
  0.5358  0.5174  0.3910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43287881
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.68982140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12157071
  PAW double counting   =     10798.84400973   -10823.72050347
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.82528986
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813524 eV

  energy without entropy =     -236.59813524  energy(sigma->0) =     -236.59813524


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




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


    POTLOK:  cpu time      0.7212: real time      0.7256
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.0418: real time     12.1547
 BZINTS: Fermi energy:   -4.949078;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006896
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4719: real time      1.4820
    MIXING:  cpu time      0.0433: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time     14.2901: real time     14.4178

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3792668E-04  (-0.2068722E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838955     -0.939795 electrons x Angstroem
 Tr[quadrupol]      -808.608444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135217 eV
 added-field ion interaction         19.741322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11468E-01    rms(broyden)= 0.11468E-01
  rms(prec ) = 0.15473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5184
 14.4566  3.2887  1.8483  1.8483  1.8389  1.4306  1.0308  1.0308  1.0883  1.0883
  0.7066  0.7066  0.8283  0.8283  0.4393  0.4393  0.6559  0.6559  0.2611  0.2611
  0.3975  0.3975  0.5199  0.3944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43204341
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69201438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154373
  PAW double counting   =     10798.84475581   -10823.72127214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.82217399
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809731 eV

  energy without entropy =     -236.59809731  energy(sigma->0) =     -236.59809731


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




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


    POTLOK:  cpu time      0.7199: real time      0.7249
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1300: real time     12.2364
 BZINTS: Fermi energy:   -4.948930;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4631: real time      1.4771
    MIXING:  cpu time      0.0474: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     14.3721: real time     14.4978

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3679427E-04  (-0.1581815E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838983     -0.939826 electrons x Angstroem
 Tr[quadrupol]      -808.608093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135226 eV
 added-field ion interaction         19.741967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17594E-01    rms(broyden)= 0.17594E-01
  rms(prec ) = 0.23722E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4947
 14.5493  3.2403  1.9202  1.9202  1.6606  1.6606  1.0749  1.0749  1.0445  1.0445
  0.7067  0.7067  0.8294  0.8294  0.4393  0.4393  0.6724  0.6724  0.1822  0.2611
  0.2611  0.3975  0.3975  0.5291  0.8527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43268011
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69256765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12156834
  PAW double counting   =     10798.84383053   -10823.72032410
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.82234159
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813410 eV

  energy without entropy =     -236.59813410  energy(sigma->0) =     -236.59813410


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




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


    POTLOK:  cpu time      0.7228: real time      0.7270
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     12.0471: real time     12.1565
 BZINTS: Fermi energy:   -4.949077;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006898
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4701: real time      1.4830
    MIXING:  cpu time      0.0474: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time     14.2992: real time     14.4262

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3583019E-04  (-0.1901644E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838949     -0.939788 electrons x Angstroem
 Tr[quadrupol]      -808.607612

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135216 eV
 added-field ion interaction         19.741183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11456E-01    rms(broyden)= 0.11456E-01
  rms(prec ) = 0.15455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
 15.2035  2.8315  2.4952  2.4952  1.9839  1.6932  1.3069  1.3069  0.9736  0.9736
  0.8529  0.8529  0.7064  0.7064  0.7543  0.7543  0.4393  0.4393  0.5798  0.5798
  0.2611  0.2611  0.3975  0.3975  0.5052  0.8283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43190652
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69457530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154295
  PAW double counting   =     10798.84457131   -10823.72108621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81947779
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809827 eV

  energy without entropy =     -236.59809827  energy(sigma->0) =     -236.59809827


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




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


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1159: real time     12.2331
 BZINTS: Fermi energy:   -4.948941;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      1.4578: real time      1.4714
    MIXING:  cpu time      0.0483: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     14.3556: real time     14.4925

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3398068E-04  (-0.1459009E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838975     -0.939817 electrons x Angstroem
 Tr[quadrupol]      -808.607261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135224 eV
 added-field ion interaction         19.741794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17589E-01    rms(broyden)= 0.17589E-01
  rms(prec ) = 0.23717E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5787
 15.2953  2.8110  2.8110  2.4043  1.9326  1.9326  1.5203  1.5203  0.9706  0.9706
  0.9159  0.9159  0.7061  0.7061  0.8021  0.8021  0.4393  0.4393  0.6747  0.6747
  0.2610  0.2610  0.3975  0.3975  0.5244  0.5475  0.9903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43250952
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69502909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12156532
  PAW double counting   =     10798.84369055   -10823.72018465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81970416
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813225 eV

  energy without entropy =     -236.59813225  energy(sigma->0) =     -236.59813225


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




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


    POTLOK:  cpu time      0.7219: real time      0.7268
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1639: real time     12.2626
 BZINTS: Fermi energy:   -4.949087;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006897
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      1.4701: real time      1.4821
    MIXING:  cpu time      0.0505: real time      0.0509
    --------------------------------------------
      LOOP:  cpu time     14.4177: real time     14.5337

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.3550560E-04  (-0.2014142E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838943     -0.939781 electrons x Angstroem
 Tr[quadrupol]      -808.606785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135214 eV
 added-field ion interaction         19.741037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11467E-01    rms(broyden)= 0.11467E-01
  rms(prec ) = 0.15469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6427
 15.7526  3.4560  3.4560  2.1837  1.9291  1.9291  1.6605  1.6605  1.0406  1.0406
  0.7063  0.7063  0.8355  0.8355  0.9029  0.9029  0.4393  0.4393  0.6973  0.6973
  0.2611  0.2611  0.3974  0.3974  0.5620  0.8876  0.9766  0.9824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43176224
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69683791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153992
  PAW double counting   =     10798.84433940   -10823.72085442
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81706623
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809675 eV

  energy without entropy =     -236.59809675  energy(sigma->0) =     -236.59809675


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




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


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     12.1194: real time     12.2294
 BZINTS: Fermi energy:   -4.948955;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4648: real time      1.4747
    MIXING:  cpu time      0.0528: real time      0.0531
    --------------------------------------------
      LOOP:  cpu time     14.3712: real time     14.4970

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3286103E-04  (-0.1246842E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838969     -0.939810 electrons x Angstroem
 Tr[quadrupol]      -808.606437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135222 eV
 added-field ion interaction         19.741643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17582E-01    rms(broyden)= 0.17582E-01
  rms(prec ) = 0.23708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5960
 15.7589  3.3011  3.3011  2.2782  1.8581  1.8581  1.6132  1.6132  0.6434  1.0181
  1.0181  0.8550  0.8550  0.7062  0.7062  0.9052  0.9052  0.4394  0.4394  0.6972
  0.6972  0.2610  0.2610  0.3975  0.3975  0.5759  0.9561  0.9758  0.9910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43236043
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69725452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12156185
  PAW double counting   =     10798.84355250   -10823.72004787
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81732225
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812961 eV

  energy without entropy =     -236.59812961  energy(sigma->0) =     -236.59812961


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




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


    POTLOK:  cpu time      0.7245: real time      0.7288
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     12.2985: real time     12.3939
 BZINTS: Fermi energy:   -4.949108;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006892
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      1.4703: real time      1.4800
    MIXING:  cpu time      0.0574: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time     14.5623: real time     14.6720

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.3668999E-04  (-0.2384440E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838937     -0.939774 electrons x Angstroem
 Tr[quadrupol]      -808.605969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135211 eV
 added-field ion interaction         19.740881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11500E-01    rms(broyden)= 0.11500E-01
  rms(prec ) = 0.15512E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5509
 15.7608  3.3195  3.3195  2.2766  1.8585  1.8585  1.6144  1.6144  0.7165  1.0210
  1.0210  0.7061  0.7061  0.8481  0.8481  0.9037  0.9037  0.4394  0.4394  0.0657
  0.6971  0.6971  0.2613  0.2613  0.3974  0.3974  0.6231  0.9682  0.9854  0.9968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43160892
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69885119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153512
  PAW double counting   =     10798.84403770   -10823.72055428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81488944
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809292 eV

  energy without entropy =     -236.59809292  energy(sigma->0) =     -236.59809292


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




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


    POTLOK:  cpu time      0.7250: real time      0.7302
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1332: real time     12.2296
 BZINTS: Fermi energy:   -4.948972;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4602: real time      1.4702
    MIXING:  cpu time      0.0581: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time     14.3883: real time     14.5004

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3331875E-04  (-0.9530896E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838963     -0.939804 electrons x Angstroem
 Tr[quadrupol]      -808.605626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135220 eV
 added-field ion interaction         19.741510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17573E-01    rms(broyden)= 0.17573E-01
  rms(prec ) = 0.23697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7127
 16.1687  3.5917  3.5917  2.5985  2.5985  2.3841  1.6343  1.6343  1.7800  1.7800
  0.9762  0.9762  0.9001  0.9001  0.7062  0.7062  0.9090  0.9090  0.4394  0.4394
  0.6982  0.6982  0.2610  0.2610  0.3974  0.3974  0.8406  0.9604  0.9724  0.9835
  0.9987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43222916
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.69928776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12155821
  PAW double counting   =     10798.84341164   -10823.71990898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81514876
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812624 eV

  energy without entropy =     -236.59812624  energy(sigma->0) =     -236.59812624


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




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


    POTLOK:  cpu time      0.7238: real time      0.7283
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1660: real time     12.2640
 BZINTS: Fermi energy:   -4.949138;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006885
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4667: real time      1.4763
    MIXING:  cpu time      0.0594: real time      0.0597
    --------------------------------------------
      LOOP:  cpu time     14.4277: real time     14.5401

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3908548E-04  (-0.2973026E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838930     -0.939766 electrons x Angstroem
 Tr[quadrupol]      -808.605165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135209 eV
 added-field ion interaction         19.740718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11550E-01    rms(broyden)= 0.11550E-01
  rms(prec ) = 0.15579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7853
 16.7253  4.9680  4.9680  2.4228  2.4228  2.4678  1.8076  1.8076  1.5844  1.5844
  1.0164  1.0164  0.8860  0.8860  0.7062  0.7062  0.9154  0.9154  0.4392  0.4392
  0.6935  0.6935  0.2618  0.2618  0.3969  0.3969  0.9679  0.9699  0.8288  0.9747
  0.9985  0.9997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43144844
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70066144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152904
  PAW double counting   =     10798.84367343   -10823.72019281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81290405
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59808715 eV

  energy without entropy =     -236.59808715  energy(sigma->0) =     -236.59808715


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




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


    POTLOK:  cpu time      0.7261: real time      0.7308
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1163: real time     12.2283
 BZINTS: Fermi energy:   -4.948991;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      1.4611: real time      1.4709
    MIXING:  cpu time      0.0624: real time      0.0628
    --------------------------------------------
      LOOP:  cpu time     14.3770: real time     14.5040

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3504164E-04  (-0.5837017E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838958     -0.939798 electrons x Angstroem
 Tr[quadrupol]      -808.604831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135218 eV
 added-field ion interaction         19.741392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17562E-01    rms(broyden)= 0.17562E-01
  rms(prec ) = 0.23683E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7655
 16.5100  5.3828  5.3828  2.5298  2.4447  2.4447  1.7686  1.7686  1.5851  1.5851
  1.0379  1.0379  1.0139  0.8622  0.8622  0.7059  0.7059  0.5218  0.5218  0.4411
  0.4411  0.8253  0.6980  0.6980  0.2602  0.2602  0.6902  0.4471  0.8509  0.9914
  0.9902  0.9965  0.9982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43211243
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70116557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12155458
  PAW double counting   =     10798.84326469   -10823.71976462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81314396
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812219 eV

  energy without entropy =     -236.59812219  energy(sigma->0) =     -236.59812219


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




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


    POTLOK:  cpu time      0.7274: real time      0.7320
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.4062: real time     12.5055
 BZINTS: Fermi energy:   -4.949175;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006876
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4675: real time      1.4782
    MIXING:  cpu time      0.0663: real time      0.0667
    --------------------------------------------
      LOOP:  cpu time     14.6793: real time     14.7942

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.4243930E-04  (-0.3746556E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076649 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838923     -0.939758 electrons x Angstroem
 Tr[quadrupol]      -808.604377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135207 eV
 added-field ion interaction         19.740550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11616E-01    rms(broyden)= 0.11616E-01
  rms(prec ) = 0.15667E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7565
 16.9978  3.1294  3.1294  2.4246  3.0232  3.0232  2.4964  2.4964  1.6440  1.6440
  1.5237  1.5237  1.0419  1.0419  1.1100  0.8631  0.8631  0.7060  0.7060  0.4395
  0.4395  0.8062  0.7041  0.7041  0.2609  0.2609  0.4416  0.3978  0.9374  0.9772
  0.9859  0.9801  0.9992  0.9994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43128225
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70230690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152205
  PAW double counting   =     10798.84325336   -10823.71977662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81107415
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59807975 eV

  energy without entropy =     -236.59807975  energy(sigma->0) =     -236.59807975


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




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


    POTLOK:  cpu time      0.7272: real time      0.7312
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1261: real time     12.2217
 BZINTS: Fermi energy:   -4.949013;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4581: real time      1.4674
    MIXING:  cpu time      0.0687: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time     14.3920: real time     14.5014

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3780237E-04  (-0.1468368E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838954     -0.939793 electrons x Angstroem
 Tr[quadrupol]      -808.604053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135217 eV
 added-field ion interaction         19.741286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17547E-01    rms(broyden)= 0.17547E-01
  rms(prec ) = 0.23665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8445
 16.3871  7.3770  7.3770  2.6657  2.3702  2.3702  1.2847  1.7251  1.7251  1.5985
  1.5985  1.0402  1.0887  1.0887  1.0849  0.8688  0.8688  0.7062  0.7062  0.0129
  0.4397  0.4397  0.7967  0.7027  0.7027  0.2610  0.2610  0.6146  0.4889  0.9508
  0.9873  0.9797  0.9899  0.9990  0.9990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43200793
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70291869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12155110
  PAW double counting   =     10798.84310788   -10823.71961097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81127507
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811756 eV

  energy without entropy =     -236.59811756  energy(sigma->0) =     -236.59811756


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




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


    POTLOK:  cpu time      0.7253: real time      0.7300
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     12.1739: real time     12.2724
 BZINTS: Fermi energy:   -4.949218;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006865
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      1.4764: real time      1.4881
    MIXING:  cpu time      0.0717: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time     14.4589: real time     14.5746

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.4650017E-04  (-0.4669350E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838915     -0.939750 electrons x Angstroem
 Tr[quadrupol]      -808.603608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135205 eV
 added-field ion interaction         19.740378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11695E-01    rms(broyden)= 0.11694E-01
  rms(prec ) = 0.15772E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8293
 16.3704  7.4254  7.4254  2.6723  2.3858  2.3858  0.9313  1.7187  1.7187  1.6102
  1.6102  1.0932  1.0932  1.0855  0.8716  0.8716  0.7060  0.7060  0.8065  0.9082
  0.4389  0.4389  0.7971  0.7019  0.7019  0.2636  0.2636  0.3961  0.5281  0.9426
  0.9951  0.9982  0.9976  0.9988  0.9983  0.9993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43111274
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70382042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151449
  PAW double counting   =     10798.84278468   -10823.71931269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80937010
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59807106 eV

  energy without entropy =     -236.59807106  energy(sigma->0) =     -236.59807106


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




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


    POTLOK:  cpu time      0.7250: real time      0.7303
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1311: real time     12.2298
 BZINTS: Fermi energy:   -4.949036;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006917
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4614: real time      1.4708
    MIXING:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     14.4038: real time     14.5176

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4179826E-04  (-0.1481427E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838950     -0.939789 electrons x Angstroem
 Tr[quadrupol]      -808.603296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135216 eV
 added-field ion interaction         19.741190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11337E-01    rms(broyden)= 0.11337E-01
  rms(prec ) = 0.15289E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7656
 16.4896  6.7886  6.7886  2.5760  2.5760  2.5380  1.8232  1.8232  0.8479  1.5446
  1.5446  1.0841  1.0841  1.0285  0.8657  0.8657  0.7056  0.7056  0.8127  0.8127
  0.0088  0.4389  0.4389  0.7915  0.7042  0.7042  0.2636  0.2636  0.7150  0.8715
  0.9932  0.9954  0.9957  0.9805  0.9976  0.9990  0.8596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43191387
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70457217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154784
  PAW double counting   =     10798.84293367   -10823.71944038
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80951594
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811286 eV

  energy without entropy =     -236.59811286  energy(sigma->0) =     -236.59811286


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




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


    POTLOK:  cpu time      0.7240: real time      0.7284
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     11.8692: real time     11.9668
 BZINTS: Fermi energy:   -4.949027;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4687: real time      1.4782
    MIXING:  cpu time      0.0765: real time      0.0772
    --------------------------------------------
      LOOP:  cpu time     14.1500: real time     14.2621

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3156711E-05  (-0.8516496E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5036325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838956     -0.939796 electrons x Angstroem
 Tr[quadrupol]      -808.602999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135218 eV
 added-field ion interaction         19.741347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16977E-01    rms(broyden)= 0.16977E-01
  rms(prec ) = 0.22895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7206
 16.5961  6.6951  6.6951  2.5792  2.5792  2.5384  1.8320  1.8320  0.8767  1.5438
  1.5438  1.0803  1.0803  1.0231  0.7056  0.7056  0.8581  0.8581  0.8237  0.8237
  0.0541  0.0541  0.4392  0.4392  0.7885  0.7038  0.7038  0.2620  0.2620  0.8231
  0.6563  0.9927  0.9956  0.9854  0.9986  0.9944  0.9984  0.9603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43206849
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70423350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154914
  PAW double counting   =     10798.84126350   -10823.71776560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81001830
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811601 eV

  energy without entropy =     -236.59811601  energy(sigma->0) =     -236.59811601


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




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


    POTLOK:  cpu time      0.7271: real time      0.7315
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.2489: real time     12.3515
 BZINTS: Fermi energy:   -4.949203;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006871
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      1.4629: real time      1.4729
    MIXING:  cpu time      0.0802: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time     14.5313: real time     14.6488

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.3971945E-04  (-0.4071851E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838921     -0.939756 electrons x Angstroem
 Tr[quadrupol]      -808.602751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135206 eV
 added-field ion interaction         19.740511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11653E-01    rms(broyden)= 0.11653E-01
  rms(prec ) = 0.15716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7000
 16.5520  6.7882  6.7882  2.5877  2.5877  2.5784  1.7724  1.7724  1.5440  1.5440
  0.8547  1.0900  1.0900  1.0303  0.7056  0.7056  0.8575  0.8575  0.8264  0.8264
  0.4398  0.4398  0.0514  0.0996  0.0996  0.7857  0.7086  0.7086  0.2590  0.7421
  0.7748  0.9144  0.9879  0.9945  0.9700  0.9955  0.9991  0.9990  0.9731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43124406
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70527711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151968
  PAW double counting   =     10798.84277261   -10823.71929806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80805772
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59807629 eV

  energy without entropy =     -236.59807629  energy(sigma->0) =     -236.59807629


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




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


    POTLOK:  cpu time      0.7252: real time      0.7296
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     12.1647: real time     12.2627
 BZINTS: Fermi energy:   -4.949029;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4768: real time      1.4873
    MIXING:  cpu time      0.0815: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time     14.4601: real time     14.5736

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4070163E-04  (-0.6352272E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838958     -0.939798 electrons x Angstroem
 Tr[quadrupol]      -808.602230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135218 eV
 added-field ion interaction         19.741381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17536E-01    rms(broyden)= 0.17536E-01
  rms(prec ) = 0.23650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7211
 17.9145  6.6932  6.6932  2.7476  2.7476  2.6749  1.5164  1.5164  1.4682  1.2905
  1.2905  0.4795  1.1295  1.1295  0.4860  0.4860  0.9417  0.9417  0.8442  0.8442
  0.7040  0.7040  0.7600  0.7129  0.7129  0.4326  0.4326  0.3511  0.3511  0.3776
  0.7464  0.8953  0.9277  0.9940  0.9963  0.9970  0.9998  0.9988  0.9984  0.9140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43210149
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70563478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12155096
  PAW double counting   =     10798.84162001   -10823.71812351
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80865141
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811699 eV

  energy without entropy =     -236.59811699  energy(sigma->0) =     -236.59811699


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




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


    POTLOK:  cpu time      0.7260: real time      0.7299
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.3633: real time     12.4597
 BZINTS: Fermi energy:   -4.949217;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006869
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      1.4613: real time      1.4721
    MIXING:  cpu time      0.0872: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time     14.6494: real time     14.7609

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.4283512E-04  (-0.4396996E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838921     -0.939756 electrons x Angstroem
 Tr[quadrupol]      -808.601959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135206 eV
 added-field ion interaction         19.740510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11673E-01    rms(broyden)= 0.11673E-01
  rms(prec ) = 0.15743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7132
 20.3408  4.4497  4.4497  3.2531  3.2531  3.0058  1.9653  1.9653  1.3388  1.3388
  0.4627  1.1916  1.1916  0.6868  0.6868  1.1397  1.0101  1.0101  0.8943  0.8943
  0.7059  0.7059  0.4145  0.4145  0.4668  0.4668  0.7584  0.7584  0.2154  0.6714
  0.6714  0.6328  0.9160  0.9692  0.9904  0.9988  0.9991  0.9759  0.9838  0.9992
  0.9970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43124311
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70652545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151570
  PAW double counting   =     10798.84249613   -10823.71902380
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80680010
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59807416 eV

  energy without entropy =     -236.59807416  energy(sigma->0) =     -236.59807416


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




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


    POTLOK:  cpu time      0.7283: real time      0.7331
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1774: real time     12.2720
 BZINTS: Fermi energy:   -4.949050;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006917
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      1.4736: real time      1.4836
    MIXING:  cpu time      0.0918: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time     14.4828: real time     14.5927

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3927610E-04  (-0.1483230E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838957     -0.939797 electrons x Angstroem
 Tr[quadrupol]      -808.601455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135218 eV
 added-field ion interaction         19.741361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11336E-01    rms(broyden)= 0.11336E-01
  rms(prec ) = 0.15288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7267
 20.3509  5.4386  5.4386  3.0696  2.0551  2.0551  1.6925  1.6925  1.8011  1.8011
  0.7045  1.2612  1.2612  1.2265  1.1465  1.1465  0.8977  0.8977  0.6103  0.6103
  0.7097  0.7097  0.6710  0.6710  0.7623  0.7623  0.4281  0.4281  0.7316  0.7017
  0.5987  0.5987  0.7448  0.9393  0.9750  0.9726  0.9965  0.9931  0.9983  0.9963
  0.9910  0.9830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43208179
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70687411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154590
  PAW double counting   =     10798.84105630   -10823.71756210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80738147
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811344 eV

  energy without entropy =     -236.59811344  energy(sigma->0) =     -236.59811344


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




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


    POTLOK:  cpu time      0.7297: real time      0.7341
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     11.7829: real time     11.8761
 BZINTS: Fermi energy:   -4.949030;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4684: real time      1.4778
    MIXING:  cpu time      0.0945: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time     14.0872: real time     14.1948

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.6475520E-05  (-0.3116789E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838967     -0.939808 electrons x Angstroem
 Tr[quadrupol]      -808.601127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135221 eV
 added-field ion interaction         19.741604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17554E-01    rms(broyden)= 0.17554E-01
  rms(prec ) = 0.23673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7017
 20.2506  5.4952  5.4952  3.0474  1.7721  1.7721  2.0496  2.0496  1.8128  1.8128
  0.7075  1.2733  1.2733  1.1952  1.1426  1.1426  0.9006  0.9006  0.6064  0.6064
  0.7110  0.7110  0.6701  0.6701  0.7613  0.7613  0.4252  0.4252  0.1053  0.7284
  0.9191  0.6002  0.6002  0.9435  0.9355  0.9678  0.9800  0.9931  0.9889  0.9982
  0.9963  0.9905  0.9828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43232225
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70634561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154802
  PAW double counting   =     10798.83965418   -10823.71615315
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80816585
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811991 eV

  energy without entropy =     -236.59811991  energy(sigma->0) =     -236.59811991


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




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


    POTLOK:  cpu time      0.7262: real time      0.7307
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     12.6365: real time     12.7359
 BZINTS: Fermi energy:   -4.949172;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006884
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      1.4717: real time      1.4819
    MIXING:  cpu time      0.0949: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time     14.9407: real time     15.0554

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.3290917E-04  (-0.3106571E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838936     -0.939774 electrons x Angstroem
 Tr[quadrupol]      -808.600980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135211 eV
 added-field ion interaction         19.740874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11565E-01    rms(broyden)= 0.11565E-01
  rms(prec ) = 0.15598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7160
 20.8961  5.5952  5.5952  2.7896  2.1421  2.1421  1.7252  1.7252  2.0114  2.0114
  0.6869  1.2722  1.2722  1.2786  1.0618  1.0618  0.6258  0.6258  0.9106  0.9106
  0.7071  0.7071  0.6918  0.6918  0.7755  0.7755  0.4787  0.4787  0.7022  0.7237
  0.7298  0.8309  0.7089  0.8625  0.6034  0.7890  0.9753  0.9694  0.9951  0.9911
  0.9928  0.9981  0.9894  0.9969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43160144
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70754817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152386
  PAW double counting   =     10798.84152440   -10823.71804482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80616395
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59808700 eV

  energy without entropy =     -236.59808700  energy(sigma->0) =     -236.59808700


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




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


    POTLOK:  cpu time      0.7250: real time      0.7295
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     12.1454: real time     12.2408
 BZINTS: Fermi energy:   -4.949026;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4602: real time      1.4699
    MIXING:  cpu time      0.0916: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time     14.4340: real time     14.5441

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3667796E-04  (-0.6135660E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838973     -0.939815 electrons x Angstroem
 Tr[quadrupol]      -808.600304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135223 eV
 added-field ion interaction         19.741748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17560E-01    rms(broyden)= 0.17560E-01
  rms(prec ) = 0.23682E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8769
 13.0822  5.1504  5.1504  5.9446  5.9446  2.5401  2.5401  2.3898  2.3898  2.0299
  1.3801  1.3801  1.6962  1.2613  0.8598  0.7384  1.3932  1.3932  1.0315  1.0145
  0.0000  0.3322  0.9047  0.9119  0.4492  0.4740  1.0038  0.9456  0.8824  0.8749
  0.8575  0.7985  0.7754  0.9442  0.9431  0.8766  0.9702  0.9313  0.9681  0.9221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43246369
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70728782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154807
  PAW double counting   =     10798.83943808   -10823.71593606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80736988
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812368 eV

  energy without entropy =     -236.59812368  energy(sigma->0) =     -236.59812368


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




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


    POTLOK:  cpu time      0.7278: real time      0.7322
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     12.5330: real time     12.6322
 BZINTS: Fermi energy:   -4.949138;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006896
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      1.4690: real time      1.4792
    MIXING:  cpu time      0.0873: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time     14.8289: real time     14.9432

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.2660956E-04  (-0.2094617E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838949     -0.939788 electrons x Angstroem
 Tr[quadrupol]      -808.600146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135215 eV
 added-field ion interaction         19.741167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11481E-01    rms(broyden)= 0.11481E-01
  rms(prec ) = 0.15485E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9031
 14.6207  5.7321  5.7321  5.3092  5.3092  2.6631  2.6631  2.5260  2.5260  2.0545
  1.6758  1.6758  1.1610  1.1610  1.3238  1.0900  1.3375  1.3375  1.0248  1.0206
  0.0844  0.0000  0.9154  0.9032  1.0387  0.2153  0.4921  0.5821  0.9234  0.9221
  0.8032  0.8191  0.8620  0.9636  0.9665  0.9120  0.9726  0.9558  0.9688  0.8445
  0.9399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43189110
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70839584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152784
  PAW double counting   =     10798.84136754   -10823.71788329
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80562468
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809707 eV

  energy without entropy =     -236.59809707  energy(sigma->0) =     -236.59809707


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




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


    POTLOK:  cpu time      0.7264: real time      0.7307
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     12.1521: real time     12.2471
 BZINTS: Fermi energy:   -4.949058;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.4610: real time      1.4706
    MIXING:  cpu time      0.0913: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time     14.4426: real time     14.5520

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2113448E-04  (-0.4725960E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838974     -0.939815 electrons x Angstroem
 Tr[quadrupol]      -808.599608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135223 eV
 added-field ion interaction         19.741749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17526E-01    rms(broyden)= 0.17525E-01
  rms(prec ) = 0.23637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9041
 15.7805  5.9311  5.9311  4.4934  4.4934  2.7039  2.7039  2.3454  2.3454  2.2899
  1.2706  1.2706  1.8475  1.2625  1.3565  1.1600  1.3096  1.3096  0.9690  0.9681
  0.0000  0.9640  0.7141  0.6964  0.9085  0.9099  0.2225  0.9648  0.9322  0.9346
  0.8951  0.8966  0.9565  0.8040  0.8346  0.9605  0.9660  0.9249  0.9829  0.9745
  0.9563  0.8302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43246525
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70801461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153973
  PAW double counting   =     10798.83963097   -10823.71613280
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80662698
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811820 eV

  energy without entropy =     -236.59811820  energy(sigma->0) =     -236.59811820


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




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


    POTLOK:  cpu time      0.7287: real time      0.7332
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.2962: real time     12.3953
 BZINTS: Fermi energy:   -4.949208;  120.000000 electrons
         Band energy:-0.153080E+04;  BLOECHL correction:   -0.006878
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4738: real time      1.4873
    MIXING:  cpu time      0.0896: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     14.6002: real time     14.7179

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.3600752E-04  (-0.3713346E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838936     -0.939773 electrons x Angstroem
 Tr[quadrupol]      -808.599812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135211 eV
 added-field ion interaction         19.740866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11618E-01    rms(broyden)= 0.11618E-01
  rms(prec ) = 0.15668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8973
 16.5645  5.8035  5.9305  5.9305  3.6112  2.7369  2.7369  2.3773  2.3773  1.3327
  1.3327  1.8451  1.5010  2.0430  1.3792  1.2430  1.5496  0.9921  0.9836  0.0204
  0.0001  0.6205  1.1724  1.1724  0.6278  0.6371  0.9146  0.9077  0.6473  0.9447
  0.9716  0.8919  0.9273  0.7172  0.8028  0.9634  0.9812  0.9848  0.9466  0.9198
  0.7136  0.9893  0.8380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43159351
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70937831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151201
  PAW double counting   =     10798.84270239   -10823.71922928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80430277
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59808220 eV

  energy without entropy =     -236.59808220  energy(sigma->0) =     -236.59808220


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




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


    POTLOK:  cpu time      0.7226: real time      0.7317
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     11.9969: real time     12.1014
 BZINTS: Fermi energy:   -4.949100;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006911
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4633: real time      1.4749
    MIXING:  cpu time      0.1018: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time     14.2965: real time     14.4225

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2773618E-04  (-0.1533706E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838970     -0.939812 electrons x Angstroem
 Tr[quadrupol]      -808.598937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135222 eV
 added-field ion interaction         19.741677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11382E-01    rms(broyden)= 0.11382E-01
  rms(prec ) = 0.15349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9791
 17.5613  6.3742  6.9579  6.9579  3.9721  3.2312  3.2312  1.3604  1.3604  2.3000
  2.3000  1.7581  1.7581  1.1303  1.0435  1.7079  1.7079  1.6320  0.9739  0.9665
  0.0111  0.0001  0.8899  0.8945  0.4880  0.8103  0.7887  1.0094  0.9330  0.9324
  0.7861  0.9061  0.9202  0.8291  0.8671  0.7455  0.9245  0.9976  0.9793  0.8897
  0.8055  0.8725  0.6061  0.9078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43239375
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70882004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153123
  PAW double counting   =     10798.83917728   -10823.71568445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80572795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59810993 eV

  energy without entropy =     -236.59810993  energy(sigma->0) =     -236.59810993


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




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


    POTLOK:  cpu time      0.7248: real time      0.7305
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     11.8318: real time     11.9251
 BZINTS: Fermi energy:   -4.949093;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006914
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      1.4745: real time      1.4844
    MIXING:  cpu time      0.0876: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time     14.1297: real time     14.2393

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2702664E-05  (-0.2328961E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838976     -0.939818 electrons x Angstroem
 Tr[quadrupol]      -808.598763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135224 eV
 added-field ion interaction         19.741808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11358E-01    rms(broyden)= 0.11358E-01
  rms(prec ) = 0.15318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0500
 17.0607  6.4805  6.4805  4.7280  4.7280  3.3928  3.3928  2.2572  2.2572  1.8722
  1.8722  1.2743  1.2743  1.8296  1.7301  1.0905  1.0105  0.6786  0.9741  0.9740
  1.0618  0.9813  0.9826  0.0000  0.7586  0.7912  0.9675  0.9692  0.1882  0.9426
  0.9817  0.9761  0.9769  0.8433  0.9648  0.8309  0.9380  0.8707  0.8962  0.7215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43252321
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70845929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153097
  PAW double counting   =     10798.83893899   -10823.71544258
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80622420
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811264 eV

  energy without entropy =     -236.59811264  energy(sigma->0) =     -236.59811264


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




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


    POTLOK:  cpu time      0.7282: real time      0.7322
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     12.8444: real time     12.9430
 BZINTS: Fermi energy:   -4.949074;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006920
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4658: real time      1.4756
    MIXING:  cpu time      0.0885: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     15.1389: real time     15.2518

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.5396309E-05  (-0.8150411E-09)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838982     -0.939825 electrons x Angstroem
 Tr[quadrupol]      -808.598645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135226 eV
 added-field ion interaction         19.741956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11284E-01    rms(broyden)= 0.11284E-01
  rms(prec ) = 0.15218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0385
 17.4068  5.9643  5.9643  6.2097  6.2097  3.2338  3.2338  2.2881  2.2881  1.7515
  1.7515  1.1773  1.1773  1.7979  1.7979  1.0068  0.9989  0.7110  1.1664  0.4563
  0.4050  0.0000  0.9752  0.9787  0.9879  0.9880  0.9711  0.9643  0.3014  0.9306
  0.9303  0.9203  0.9525  0.9160  0.9245  0.8395  0.7059  0.9465  0.9122  0.6812
  0.7567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43266871
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70828912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153591
  PAW double counting   =     10798.83900390   -10823.71550514
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80655253
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811803 eV

  energy without entropy =     -236.59811803  energy(sigma->0) =     -236.59811803


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




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


    POTLOK:  cpu time      0.7285: real time      0.7326
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1809: real time     12.2773
 BZINTS: Fermi energy:   -4.949031;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      1.4662: real time      1.4781
    MIXING:  cpu time      0.0865: real time      0.0877
    --------------------------------------------
      LOOP:  cpu time     14.4736: real time     14.5872

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1355197E-04  (-0.1159499E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838998     -0.939843 electrons x Angstroem
 Tr[quadrupol]      -808.598278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135231 eV
 added-field ion interaction         19.742327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17575E-01    rms(broyden)= 0.17575E-01
  rms(prec ) = 0.23702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9841
 17.7752  6.0854  6.7237  6.7237  3.2444  3.2444  2.0605  2.0605  1.3226  2.2872
  2.2872  1.7285  1.3718  1.7883  1.7883  0.9982  0.9966  0.7991  0.8021  1.1712
  0.7423  0.9721  0.9722  0.0000  0.9893  0.9881  0.9625  0.9553  0.2274  0.9009
  0.8965  0.9285  0.9696  0.9303  0.9181  0.9112  0.9024  0.8634  0.9872  0.6707
  0.8223  0.5625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43303487
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70762851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12154331
  PAW double counting   =     10798.83897979   -10823.71547266
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80760862
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813158 eV

  energy without entropy =     -236.59813158  energy(sigma->0) =     -236.59813158


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




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


    POTLOK:  cpu time      0.7258: real time      0.7311
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.2343: real time     12.3408
 BZINTS: Fermi energy:   -4.949095;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006916
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      1.4617: real time      1.4739
    MIXING:  cpu time      0.0969: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     14.5297: real time     14.6543

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1643411E-04  (-0.3894814E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838986     -0.939829 electrons x Angstroem
 Tr[quadrupol]      -808.597859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135227 eV
 added-field ion interaction         19.742036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11337E-01    rms(broyden)= 0.11337E-01
  rms(prec ) = 0.15292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1025
 19.0413  9.1716  6.5909  6.5909  4.1713  3.3665  3.3665  2.3981  2.3981  1.7686
  1.7686  0.9218  0.9218  1.0088  0.9950  1.6398  1.6398  0.8909  0.8922  1.5060
  0.7598  0.9769  0.9744  0.0000  0.9503  0.9651  0.9534  0.9571  0.5502  0.8483
  0.8796  0.9405  0.9032  0.8482  0.8796  0.8125  0.9659  0.9715  0.9438  0.8543
  0.9723  0.9019  0.5519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43274782
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70852937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153305
  PAW double counting   =     10798.83816093   -10823.71466271
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80638512
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811515 eV

  energy without entropy =     -236.59811515  energy(sigma->0) =     -236.59811515


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




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


    POTLOK:  cpu time      0.7260: real time      0.7314
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     11.7013: real time     11.7976
 BZINTS: Fermi energy:   -4.949107;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006913
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4672: real time      1.4770
    MIXING:  cpu time      0.1007: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time     14.0068: real time     14.1192

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3125251E-05  (-0.1223926E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838979     -0.939821 electrons x Angstroem
 Tr[quadrupol]      -808.598147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135225 eV
 added-field ion interaction         19.741879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11369E-01    rms(broyden)= 0.11369E-01
  rms(prec ) = 0.15333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1022
 19.4911  9.6049  6.4248  6.4248  4.4439  3.1318  3.1318  2.3766  2.3766  1.9765
  1.9765  1.5906  1.5906  1.7173  1.5317  1.5317  1.2498  1.1475  0.7132  0.6962
  0.9095  0.9263  1.0062  0.9532  0.9085  0.9080  0.0000  0.8394  0.8836  0.5741
  0.9244  0.8889  0.9236  0.9477  0.9641  0.7936  0.7247  0.8535  0.9168  0.9658
  0.9921  0.5073  0.5073  0.5479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43259321
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70900005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152569
  PAW double counting   =     10798.84052450   -10823.71703120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80574443
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811202 eV

  energy without entropy =     -236.59811202  energy(sigma->0) =     -236.59811202


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




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


    POTLOK:  cpu time      0.7291: real time      0.7335
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     11.5681: real time     11.6572
 BZINTS: Fermi energy:   -4.949062;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006923
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      1.4627: real time      1.4725
    MIXING:  cpu time      0.0915: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time     13.8634: real time     13.9673

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1408373E-04  (-0.5855297E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838997     -0.939842 electrons x Angstroem
 Tr[quadrupol]      -808.597760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135231 eV
 added-field ion interaction         19.742301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17556E-01    rms(broyden)= 0.17556E-01
  rms(prec ) = 0.23679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1621
 18.8475  8.7724  7.1158  7.1158  4.2720  2.3130  2.3130  2.5593  2.5593  2.2803
  2.2803  1.7791  1.7791  1.1876  0.9956  0.7057  0.5655  1.0053  1.0063  0.7587
  0.7935  0.3497  0.0000  1.0368  0.9599  0.9702  0.9620  0.9654  0.9259  0.9837
  0.9685  0.9509  0.6643  0.6643  0.9832  0.9252  0.9407  0.9017  0.5370  0.7883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43300927
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70834438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153240
  PAW double counting   =     10798.84033125   -10823.71682956
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80684533
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812611 eV

  energy without entropy =     -236.59812611  energy(sigma->0) =     -236.59812611


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




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


    POTLOK:  cpu time      0.7280: real time      0.7326
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.3985: real time     12.4942
 BZINTS: Fermi energy:   -4.949173;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006896
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4711: real time      1.4808
    MIXING:  cpu time      0.0844: real time      0.0849
    --------------------------------------------
      LOOP:  cpu time     14.6938: real time     14.8044

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.2741101E-04  (-0.2189514E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838972     -0.939813 electrons x Angstroem
 Tr[quadrupol]      -808.597665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135223 eV
 added-field ion interaction         19.741708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11492E-01    rms(broyden)= 0.11492E-01
  rms(prec ) = 0.15497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1577
 18.9786  8.7560  7.4391  7.4391  4.0934  2.2800  2.2800  2.4707  2.4707  2.2865
  2.2865  1.7421  1.7421  1.5633  1.4003  0.6463  0.6413  1.0047  0.9893  0.9315
  0.9301  1.1516  0.2709  0.0000  0.9165  0.9211  0.9484  0.9476  0.7555  0.9824
  0.9899  0.9553  0.9852  0.9558  0.9865  0.7358  0.6592  0.7993  0.7533  0.5709
  0.8105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43242468
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70923416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151466
  PAW double counting   =     10798.84075335   -10823.71726896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80530851
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809870 eV

  energy without entropy =     -236.59809870  energy(sigma->0) =     -236.59809870


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




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


    POTLOK:  cpu time      0.7258: real time      0.7306
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     12.0119: real time     12.1140
 BZINTS: Fermi energy:   -4.949050;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006924
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      1.4586: real time      1.4679
    MIXING:  cpu time      0.0924: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time     14.3004: real time     14.4176

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3623584E-04  (-0.1281173E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839016     -0.939863 electrons x Angstroem
 Tr[quadrupol]      -808.596616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135237 eV
 added-field ion interaction         19.742759 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17572E-01    rms(broyden)= 0.17572E-01
  rms(prec ) = 0.23701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0866
 17.0353 11.7406  6.1225  6.1225  4.0116  2.9859  2.9859  2.0532  2.0532  2.0516
  2.0516  2.0355  1.9951  0.7178  0.5699  0.5899  1.1310  1.0451  0.9811  0.9769
  0.7283  0.7331  1.1037  1.0963  0.7304  0.7256  0.9796  0.9893  0.0000  0.9243
  0.9252  0.9919  0.9843  0.9814  0.8989  0.9824  0.9430  0.7784  0.7864  0.6519
  0.5978  0.8492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43346114
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70781886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153653
  PAW double counting   =     10798.83969168   -10823.71618487
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80784079
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813493 eV

  energy without entropy =     -236.59813493  energy(sigma->0) =     -236.59813493


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




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


    POTLOK:  cpu time      0.7263: real time      0.7304
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.3476: real time     12.4538
 BZINTS: Fermi energy:   -4.949089;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      1.4789: real time      1.4889
    MIXING:  cpu time      0.0929: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time     14.6566: real time     14.7775

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.8383458E-05  (-0.1405396E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839017     -0.939864 electrons x Angstroem
 Tr[quadrupol]      -808.595836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135238 eV
 added-field ion interaction         19.742783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17554E-01    rms(broyden)= 0.17554E-01
  rms(prec ) = 0.23676E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1296
 19.8601 11.8122  5.7547  5.7547  3.6821  3.6821  2.6071  2.6071  2.5681  1.7556
  1.7556  1.9742  1.9742  0.7313  0.7179  0.7271  0.9797  0.9591  0.8405  0.8515
  1.1092  1.1444  1.3795  0.0000  0.8805  0.9371  0.9353  0.9532  0.9396  0.9429
  0.3830  0.9824  0.9798  0.9873  0.8288  0.9405  0.9575  0.8996  0.7529  0.8071
  0.6540  0.8162  0.7655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43348448
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70770162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153058
  PAW double counting   =     10798.83775457   -10823.71424966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80796515
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812655 eV

  energy without entropy =     -236.59812655  energy(sigma->0) =     -236.59812655


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




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


    POTLOK:  cpu time      0.7263: real time      0.7310
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.4866: real time     12.5931
 BZINTS: Fermi energy:   -4.949178;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006900
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      1.4622: real time      1.4727
    MIXING:  cpu time      0.1003: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     14.7870: real time     14.9093

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2341681E-04  (-0.1837531E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838991     -0.939834 electrons x Angstroem
 Tr[quadrupol]      -808.596200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135229 eV
 added-field ion interaction         19.742152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11462E-01    rms(broyden)= 0.11462E-01
  rms(prec ) = 0.15457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1461
 20.9683 11.8670  6.3006  6.3006  4.4699  3.7514  2.4173  2.3206  2.3206  2.1206
  1.9437  0.5410  1.4745  1.0707  0.9639  0.6138  1.4890  1.2001  0.9851  1.0396
  1.0711  0.9795  0.9109  0.9744  0.9709  0.0000  0.8192  0.8708  0.9181  0.8901
  0.6760  0.9334  0.9600  0.9928  0.9875  0.8809  0.9741  0.9367  0.7536  0.7536
  0.8797  0.7903  0.5748  0.7721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43286202
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70893367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151360
  PAW double counting   =     10798.84024603   -10823.71675953
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80605184
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59810313 eV

  energy without entropy =     -236.59810313  energy(sigma->0) =     -236.59810313


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




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


    POTLOK:  cpu time      0.7283: real time      0.7334
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.5192: real time     12.6249
 BZINTS: Fermi energy:   -4.949016;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006925
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4707: real time      1.4824
    MIXING:  cpu time      0.0876: real time      0.0884
    --------------------------------------------
      LOOP:  cpu time     14.8177: real time     14.9411

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4576451E-04  (-0.2459684E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839043     -0.939893 electrons x Angstroem
 Tr[quadrupol]      -808.595256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135246 eV
 added-field ion interaction         19.743381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17605E-01    rms(broyden)= 0.17604E-01
  rms(prec ) = 0.23742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2343
 21.0160 11.7905  6.5283  6.5283  3.8237  3.8237  2.4004  2.0840  2.0840  1.7679
  1.7679  1.5322  1.5322  1.0240  1.0240  1.1250  0.8318  1.5437  0.9882  1.0705
  1.1799  0.7735  0.0000  0.1257  0.8206  0.8841  0.9076  0.8799  0.8272  0.8311
  0.9458  0.9480  0.7074  0.3886  0.9215  0.9115  0.8603  0.8197  0.5832  0.7714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43407473
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70703935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153961
  PAW double counting   =     10798.83729376   -10823.71377789
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80926001
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59814890 eV

  energy without entropy =     -236.59814890  energy(sigma->0) =     -236.59814890


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




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


    POTLOK:  cpu time      0.7253: real time      0.7307
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     11.9896: real time     12.1046
 BZINTS: Fermi energy:   -4.949203;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006894
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      1.4593: real time      1.4713
    MIXING:  cpu time      0.0887: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     14.2742: real time     14.4078

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4900499E-04  (-0.2307095E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.838996     -0.939841 electrons x Angstroem
 Tr[quadrupol]      -808.595115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135231 eV
 added-field ion interaction         19.742286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11496E-01    rms(broyden)= 0.11496E-01
  rms(prec ) = 0.15503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1658
 20.1374 12.6550  5.1052  5.1052  4.1106  4.1106  1.8206  1.7541  1.7541  2.3228
  2.1252  1.9667  1.8848  1.6681  1.4804  1.2467  1.2467  1.1576  0.5055  0.9134
  0.9349  0.7417  0.7960  0.4968  0.5022  0.0000  0.8997  0.8631  0.7890  0.6835
  0.8936  0.9639  0.9723  0.9554  0.7407  0.7407  0.8188  0.6485  0.6485  0.8283
  0.8103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43299462
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70960799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149966
  PAW double counting   =     10798.83957661   -10823.71609453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80548851
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59809989 eV

  energy without entropy =     -236.59809989  energy(sigma->0) =     -236.59809989


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




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


    POTLOK:  cpu time      0.7283: real time      0.7337
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     11.9136: real time     12.0377
 BZINTS: Fermi energy:   -4.949036;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006925
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4754: real time      1.4895
    MIXING:  cpu time      0.0895: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     14.2184: real time     14.3627

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4623969E-04  (-0.2131354E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839048     -0.939899 electrons x Angstroem
 Tr[quadrupol]      -808.594426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135247 eV
 added-field ion interaction         19.743510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17593E-01    rms(broyden)= 0.17593E-01
  rms(prec ) = 0.23728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2310
 20.3777 12.5715  6.8759  6.8759  4.1289  4.1289  2.3753  2.1775  2.1775  1.4882
  1.4882  1.5270  1.5916  1.6473  1.7425  1.3430  0.6191  0.6575  1.0402  0.9672
  1.0835  0.8876  1.0855  1.0855  0.0000  0.6613  0.6704  0.7778  0.7662  0.8498
  0.8265  0.8186  0.9631  0.9274  0.9624  0.8366  0.9363  0.8787  0.6376  0.6376
  0.7989  0.8109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43420162
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70759703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153283
  PAW double counting   =     10798.83697219   -10823.71345878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80881721
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59814613 eV

  energy without entropy =     -236.59814613  energy(sigma->0) =     -236.59814613


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




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


    POTLOK:  cpu time      0.7255: real time      0.7318
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     11.8920: real time     12.0046
 BZINTS: Fermi energy:   -4.949206;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006896
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      1.4590: real time      1.4710
    MIXING:  cpu time      0.0963: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time     14.1840: real time     14.3156

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4372543E-04  (-0.2137949E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839006     -0.939852 electrons x Angstroem
 Tr[quadrupol]      -808.594508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135234 eV
 added-field ion interaction         19.742524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11484E-01    rms(broyden)= 0.11484E-01
  rms(prec ) = 0.15486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2628
 20.1238 13.6585  7.6519  7.6519  4.6861  3.7985  2.1646  2.1646  1.7093  1.7093
  1.6799  2.1272  1.9355  1.4236  1.7294  1.4788  1.4142  1.0271  0.9810  0.4580
  0.4522  1.1963  1.1805  0.0362  0.0000  0.8281  0.8140  0.6494  0.6521  0.9499
  0.9481  0.9080  0.8237  0.9160  0.9448  0.9805  0.8178  0.9594  0.8021  0.7153
  0.6345  0.6345  0.8855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43322914
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70946699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149965
  PAW double counting   =     10798.83958010   -10823.71609752
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80586704
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59810241 eV

  energy without entropy =     -236.59810241  energy(sigma->0) =     -236.59810241


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




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


    POTLOK:  cpu time      0.7298: real time      0.7339
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1735: real time     12.2672
 BZINTS: Fermi energy:   -4.949029;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006926
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      1.4680: real time      1.4786
    MIXING:  cpu time      0.0953: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time     14.4783: real time     14.5873

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4981041E-04  (-0.2595633E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839063     -0.939916 electrons x Angstroem
 Tr[quadrupol]      -808.593687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135252 eV
 added-field ion interaction         19.743858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17604E-01    rms(broyden)= 0.17603E-01
  rms(prec ) = 0.23743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3984
 23.2051 13.6359  9.0628  9.0628  5.1203  3.0000  2.3315  2.3315  1.3624  1.3624
  2.2318  2.0299  2.0299  1.7903  1.6956  1.5675  1.5287  1.4208  1.4235  0.8852
  0.8905  0.5810  0.6357  0.4501  0.0000  0.9392  0.9388  0.7851  0.7848  0.7886
  0.9070  0.8934  0.9479  0.9158  0.9255  0.9183  0.9956  0.7476  0.6662  0.9460
  0.7926  0.7881  0.6093  0.6039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43454482
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70705254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153442
  PAW double counting   =     10798.83680990   -10823.71329371
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80971536
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59815222 eV

  energy without entropy =     -236.59815222  energy(sigma->0) =     -236.59815222


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




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


    POTLOK:  cpu time      0.7268: real time      0.7315
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     11.8976: real time     11.9934
 BZINTS: Fermi energy:   -4.949197;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006904
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4596: real time      1.4698
    MIXING:  cpu time      0.0907: real time      0.0912
    --------------------------------------------
      LOOP:  cpu time     14.1867: real time     14.2980

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4271709E-04  (-0.1515218E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839025     -0.939873 electrons x Angstroem
 Tr[quadrupol]      -808.593509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135240 eV
 added-field ion interaction         19.742956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11433E-01    rms(broyden)= 0.11433E-01
  rms(prec ) = 0.15417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4069
 21.2695 13.5694  8.8710  8.8710  4.3994  4.3994  1.5049  1.5049  2.2579  2.2579
  2.2585  0.4885  1.5469  1.5469  1.2434  1.2434  1.5416  1.5416  1.3141  1.3180
  0.8745  0.8740  0.0000  0.0472  0.8917  0.8825  0.2170  0.6865  0.6724  0.8886
  0.9308  0.8678  0.9398  0.7488  0.5393  0.5393  0.6787  0.6161  0.6161  0.8152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43365580
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70889117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12150094
  PAW double counting   =     10798.83914056   -10823.71565405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80688184
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59810950 eV

  energy without entropy =     -236.59810950  energy(sigma->0) =     -236.59810950


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




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


    POTLOK:  cpu time      0.7260: real time      0.7312
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     12.5129: real time     12.6224
 BZINTS: Fermi energy:   -4.949012;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4706: real time      1.4823
    MIXING:  cpu time      0.0854: real time      0.0859
    --------------------------------------------
      LOOP:  cpu time     14.8066: real time     14.9336

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5196498E-04  (-0.3336505E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035338 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839083     -0.939937 electrons x Angstroem
 Tr[quadrupol]      -808.592763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135258 eV
 added-field ion interaction         19.744314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17623E-01    rms(broyden)= 0.17623E-01
  rms(prec ) = 0.23768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4613
 23.5041 14.2147  9.0715  9.0715  4.2009  4.2009  1.3136  1.3136  2.2345  2.2345
  2.1591  1.3245  1.3245  0.4748  1.5040  1.5040  1.6480  1.6480  1.1279  0.9112
  1.3127  1.3919  0.0000  0.3045  0.7500  0.7463  0.8643  0.8365  0.8997  0.9073
  0.8349  0.8374  0.8911  0.7723  0.6529  0.4970  0.4829  0.6224  0.6422  0.8421
  0.8370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43499502
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70621624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153629
  PAW double counting   =     10798.83628540   -10823.71276379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81101840
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816147 eV

  energy without entropy =     -236.59816147  energy(sigma->0) =     -236.59816147


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




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


    POTLOK:  cpu time      0.7259: real time      0.7328
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.1334: real time     12.2318
 BZINTS: Fermi energy:   -4.949212;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006903
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4667: real time      1.4769
    MIXING:  cpu time      0.0935: real time      0.0941
    --------------------------------------------
      LOOP:  cpu time     14.4311: real time     14.5473

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.5202576E-04  (-0.1628164E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839035     -0.939884 electrons x Angstroem
 Tr[quadrupol]      -808.592561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135243 eV
 added-field ion interaction         19.743188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11440E-01    rms(broyden)= 0.11440E-01
  rms(prec ) = 0.15427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4219
 22.4311 15.2391  8.7383  8.7383  4.5128  4.5128  1.3575  1.3575  2.2289  2.2289
  2.1517  1.3800  1.3800  0.5838  1.5150  1.5150  1.5882  1.4208  1.1494  0.9084
  1.3620  1.3201  0.7555  0.8080  0.5301  0.5265  0.0000  0.5558  0.9276  0.9425
  0.9589  0.8520  0.7895  0.9377  0.9359  0.5561  0.7432  0.5703  0.7469  0.6309
  0.6309  0.7030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43388377
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70883167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149500
  PAW double counting   =     10798.83909138   -10823.71560630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80716187
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59810944 eV

  energy without entropy =     -236.59810944  energy(sigma->0) =     -236.59810944


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




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


    POTLOK:  cpu time      0.7306: real time      0.7353
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     12.0530: real time     12.1536
 BZINTS: Fermi energy:   -4.949035;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0086: real time      0.0089
    CHARGE:  cpu time      1.4710: real time      1.4816
    MIXING:  cpu time      0.0910: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time     14.3577: real time     14.4744

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4901380E-04  (-0.2984341E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839088     -0.939943 electrons x Angstroem
 Tr[quadrupol]      -808.592060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135260 eV
 added-field ion interaction         19.744442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17613E-01    rms(broyden)= 0.17613E-01
  rms(prec ) = 0.23755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4305
 24.7867 15.0149  8.5855  8.5855  4.4467  4.4467  1.2648  1.2648  2.2496  2.2496
  1.5110  1.5110  1.8847  1.6097  1.6038  1.6038  1.1383  1.1383  1.4687  1.2034
  1.2467  0.3500  0.6185  0.7455  0.0000  0.7052  0.7547  0.5415  0.9433  0.9381
  0.9564  0.8460  0.8399  0.8490  0.9094  0.9702  0.6284  0.7543  0.5157  0.6248
  0.7724  0.6593  0.7733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43512099
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70627080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153040
  PAW double counting   =     10798.83642892   -10823.71291028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81107794
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59815845 eV

  energy without entropy =     -236.59815845  energy(sigma->0) =     -236.59815845


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




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


    POTLOK:  cpu time      0.7288: real time      0.7336
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     11.8967: real time     11.9972
 BZINTS: Fermi energy:   -4.949215;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006904
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4614: real time      1.4708
    MIXING:  cpu time      0.0979: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     14.1966: real time     14.3121

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4703455E-04  (-0.1500540E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839043     -0.939894 electrons x Angstroem
 Tr[quadrupol]      -808.592090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135246 eV
 added-field ion interaction         19.743395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11431E-01    rms(broyden)= 0.11431E-01
  rms(prec ) = 0.15413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4112
 22.5996 18.2581  7.7299  7.7299  4.5594  4.5594  1.3160  1.3160  2.2436  2.2436
  1.8856  1.8856  1.5155  1.5155  2.0557  1.8466  1.1473  1.1473  1.4335  0.4978
  0.4411  0.7552  0.7669  1.1065  1.1231  0.9564  0.9570  0.0000  0.5742  0.9432
  0.9430  0.9423  0.9241  0.9486  0.9194  0.8860  0.8099  0.5963  0.5963  0.3726
  0.5969  0.8490  0.7849  0.8121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43408795
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70841952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149529
  PAW double counting   =     10798.83915675   -10823.71567113
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80778101
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811142 eV

  energy without entropy =     -236.59811142  energy(sigma->0) =     -236.59811142


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




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


    POTLOK:  cpu time      0.7258: real time      0.7305
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     11.9481: real time     12.0455
 BZINTS: Fermi energy:   -4.949038;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      1.4759: real time      1.4860
    MIXING:  cpu time      0.0895: real time      0.0901
    --------------------------------------------
      LOOP:  cpu time     14.2508: real time     14.3638

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4963079E-04  (-0.3147951E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839098     -0.939954 electrons x Angstroem
 Tr[quadrupol]      -808.591546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135263 eV
 added-field ion interaction         19.744669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17616E-01    rms(broyden)= 0.17616E-01
  rms(prec ) = 0.23760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5727
 25.8108 15.2825  8.9961  8.9961  6.7528  2.4227  2.4227  2.2059  2.2059  1.8406
  1.8406  1.9676  1.3800  1.3800  1.2216  1.2216  0.7158  0.7158  1.0335  0.9661
  1.0498  1.0458  0.0606  0.0000  0.5651  0.5651  0.9048  0.9260  0.6855  0.9254
  0.8545  0.8532  0.8745  0.7361  0.6004  0.6004  0.5429  0.5429  0.5982  0.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43534458
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70573206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12153013
  PAW double counting   =     10798.83640949   -10823.71288998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81184345
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816105 eV

  energy without entropy =     -236.59816105  energy(sigma->0) =     -236.59816105


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




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


    POTLOK:  cpu time      0.7282: real time      0.7324
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     11.9050: real time     11.9996
 BZINTS: Fermi energy:   -4.949230;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006902
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.4655: real time      1.4761
    MIXING:  cpu time      0.0894: real time      0.0899
    --------------------------------------------
      LOOP:  cpu time     14.1999: real time     14.3098

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.5050878E-04  (-0.1669024E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839049     -0.939900 electrons x Angstroem
 Tr[quadrupol]      -808.591584

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135248 eV
 added-field ion interaction         19.743534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11445E-01    rms(broyden)= 0.11445E-01
  rms(prec ) = 0.15432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5756
 25.8829 15.6353  9.3860  9.3860  6.7636  2.1629  2.1629  2.6452  2.1347  2.1347
  1.6321  1.6321  2.0440  2.0440  1.1067  1.1067  0.6963  0.6963  1.2329  1.1659
  1.0237  1.0271  0.3017  0.3017  0.0000  0.9432  0.9507  0.5943  0.5929  0.3921
  0.9246  0.9121  0.9108  0.8113  0.3015  0.4487  0.6686  0.6686  0.7592  0.7050
  0.7115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43422567
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70808594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149256
  PAW double counting   =     10798.83922359   -10823.71573946
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80824720
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811054 eV

  energy without entropy =     -236.59811054  energy(sigma->0) =     -236.59811054


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




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


    POTLOK:  cpu time      0.7268: real time      0.7314
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     12.3970: real time     12.4966
 BZINTS: Fermi energy:   -4.949040;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      1.4788: real time      1.4892
    MIXING:  cpu time      0.0890: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     14.7057: real time     14.8209

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5296214E-04  (-0.3305687E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839107     -0.939965 electrons x Angstroem
 Tr[quadrupol]      -808.590985

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135266 eV
 added-field ion interaction         19.744891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17620E-01    rms(broyden)= 0.17620E-01
  rms(prec ) = 0.23764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5660
 25.3725 17.6933  8.5281  8.5281  7.0849  2.1673  2.1673  2.6382  2.1759  2.1759
  1.5319  1.5319  2.0710  2.0710  1.0474  1.0474  1.0944  1.0944  1.1359  1.0795
  0.9780  0.9730  0.0650  0.0000  0.9394  0.9561  0.5631  0.6200  0.5491  0.9039
  0.8425  0.8850  0.9251  0.9062  0.7287  0.5048  0.6742  0.6742  0.4496  0.7382
  0.7230  0.9367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43556433
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70526279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152999
  PAW double counting   =     10798.83620399   -10823.71268340
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81253588
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816350 eV

  energy without entropy =     -236.59816350  energy(sigma->0) =     -236.59816350


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




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


    POTLOK:  cpu time      0.7304: real time      0.7350
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     12.0212: real time     12.1175
 BZINTS: Fermi energy:   -4.949233;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006904
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      1.4568: real time      1.4666
    MIXING:  cpu time      0.0938: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time     14.3143: real time     14.4256

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.5073086E-04  (-0.1514666E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839059     -0.939911 electrons x Angstroem
 Tr[quadrupol]      -808.591017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135251 eV
 added-field ion interaction         19.743757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11432E-01    rms(broyden)= 0.11432E-01
  rms(prec ) = 0.15415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6060
 25.7413 20.3284  8.4594  8.4594  7.7716  2.6152  1.8641  1.8641  2.1516  2.1516
  1.4534  1.4534  2.0563  2.0563  1.4573  1.4875  1.2885  1.2885  0.9737  0.9685
  0.4607  0.4488  0.9712  0.9711  0.0000  0.0028  0.7220  0.7521  0.9374  0.9300
  0.9196  0.9185  0.8931  0.8913  0.8587  0.8510  0.6784  0.7320  0.7320  0.5122
  0.5122  0.5668  0.9069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43444514
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70763094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149226
  PAW double counting   =     10798.83907127   -10823.71558615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80892461
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811277 eV

  energy without entropy =     -236.59811277  energy(sigma->0) =     -236.59811277


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




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


    POTLOK:  cpu time      0.7271: real time      0.7317
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1760: real time     12.2741
 BZINTS: Fermi energy:   -4.949051;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      1.4701: real time      1.4805
    MIXING:  cpu time      0.0970: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time     14.4820: real time     14.5955

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5068630E-04  (-0.3236496E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839114     -0.939972 electrons x Angstroem
 Tr[quadrupol]      -808.590501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135269 eV
 added-field ion interaction         19.745046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17618E-01    rms(broyden)= 0.17618E-01
  rms(prec ) = 0.23762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6136
 23.7237 23.7237  8.3239  8.3239  7.5844  2.1528  2.1528  2.5503  2.5503  2.2239
  2.2239  1.5295  1.5295  1.9267  1.6030  1.5190  1.2291  1.1672  0.5302  0.5185
  1.2395  0.8858  0.8892  1.0086  1.0140  0.7407  0.8206  0.0016  0.0000  0.3622
  0.9466  0.9481  0.9048  0.9424  0.9104  0.8902  0.6933  0.6702  0.7104  0.7104
  0.4794  0.8756  0.6566  0.6134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43571666
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70487456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152792
  PAW double counting   =     10798.83617301   -10823.71265290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81307384
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816346 eV

  energy without entropy =     -236.59816346  energy(sigma->0) =     -236.59816346


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




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


    POTLOK:  cpu time      0.7264: real time      0.7309
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     11.9046: real time     12.0010
 BZINTS: Fermi energy:   -4.949235;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006906
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      1.4588: real time      1.4685
    MIXING:  cpu time      0.0918: real time      0.0923
    --------------------------------------------
      LOOP:  cpu time     14.1928: real time     14.3040

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4869249E-04  (-0.1374701E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076284 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839067     -0.939920 electrons x Angstroem
 Tr[quadrupol]      -808.590587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135253 eV
 added-field ion interaction         19.743948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11421E-01    rms(broyden)= 0.11420E-01
  rms(prec ) = 0.15400E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3722
 28.7907 16.6761  3.8856  3.8856  2.2484  2.2484  2.6376  2.6376  2.7413  1.7565
  1.7565  1.7120  1.7120  1.6860  1.6860  1.2257  1.1507  1.0620  0.9964  0.0367
  0.0002  1.0692  1.0401  0.8183  0.8701  0.1181  0.9277  0.9279  0.9232  0.9234
  0.3147  0.8619  0.6005  0.8870  0.8783  0.6081  0.5030  0.6851  0.6851  0.7125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43463406
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70711126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149250
  PAW double counting   =     10798.83889912   -10823.71541291
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80963653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811477 eV

  energy without entropy =     -236.59811477  energy(sigma->0) =     -236.59811477


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




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


    POTLOK:  cpu time      0.7332: real time      0.7377
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     11.9473: real time     12.0426
 BZINTS: Fermi energy:   -4.949045;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006928
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      1.4688: real time      1.4786
    MIXING:  cpu time      0.0860: real time      0.0870
    --------------------------------------------
      LOOP:  cpu time     14.2471: real time     14.3577

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5300113E-04  (-0.3564106E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839124     -0.939984 electrons x Angstroem
 Tr[quadrupol]      -808.590008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135272 eV
 added-field ion interaction         19.745295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17627E-01    rms(broyden)= 0.17627E-01
  rms(prec ) = 0.23773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4015
 27.5384 19.4899  4.1670  4.1670  2.3478  2.3478  2.7481  2.7481  2.7175  1.7808
  1.7808  1.7624  1.7624  1.7099  1.7099  1.2558  1.2558  0.8777  0.8770  0.9522
  0.9733  0.0341  0.0002  0.3982  0.8247  0.8218  0.2057  0.8713  0.9009  0.8527
  0.8474  0.9608  0.9549  0.9733  0.9479  0.5845  0.5845  0.7304  0.7304  0.6351
  0.6351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43596204
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70422520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152877
  PAW double counting   =     10798.83590874   -10823.71238618
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81397617
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816777 eV

  energy without entropy =     -236.59816777  energy(sigma->0) =     -236.59816777


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




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


    POTLOK:  cpu time      0.7296: real time      0.7337
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     11.9087: real time     12.0025
 BZINTS: Fermi energy:   -4.949253;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006902
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.4586: real time      1.4690
    MIXING:  cpu time      0.0895: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     14.1979: real time     14.3067

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.5535268E-04  (-0.1686588E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839070     -0.939924 electrons x Angstroem
 Tr[quadrupol]      -808.590150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135255 eV
 added-field ion interaction         19.744026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11445E-01    rms(broyden)= 0.11445E-01
  rms(prec ) = 0.15433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4168
 28.6659 19.3617  4.5465  4.5465  2.7014  2.7014  2.6664  2.6664  2.6995  1.6919
  1.6919  1.8040  1.8040  1.6466  1.6466  0.9274  0.9562  1.3295  1.2118  0.9723
  0.9664  0.0001  0.0336  0.8262  0.8651  0.5644  0.1732  0.9349  0.9369  0.8763
  0.8919  0.9498  0.9428  0.9408  0.9433  0.5613  0.5042  0.6234  0.6234  0.7287
  0.7287  0.6517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43471085
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70688761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12148839
  PAW double counting   =     10798.83903887   -10823.71555508
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.80992808
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811241 eV

  energy without entropy =     -236.59811241  energy(sigma->0) =     -236.59811241


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




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


    POTLOK:  cpu time      0.7262: real time      0.7307
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1626: real time     12.2750
 BZINTS: Fermi energy:   -4.949066;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4668: real time      1.4766
    MIXING:  cpu time      0.0945: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time     14.4621: real time     14.5894

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5206350E-04  (-0.3213854E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839127     -0.939987 electrons x Angstroem
 Tr[quadrupol]      -808.589618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135273 eV
 added-field ion interaction         19.745349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17617E-01    rms(broyden)= 0.17617E-01
  rms(prec ) = 0.23760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4695
 31.2441 18.5133  4.8719  4.8719  2.9051  2.9051  2.5621  2.5621  2.6979  1.6318
  1.6318  1.9752  1.9752  1.1865  1.1865  1.6056  1.6371  1.1639  1.0859  0.9438
  0.9437  0.0000  0.7888  0.7850  0.3690  0.7345  0.1530  0.8901  0.9351  0.8996
  0.9565  0.9284  0.9674  0.9997  0.9956  0.9418  0.8220  0.6177  0.6177  0.5512
  0.7386  0.7386  0.6562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43601605
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70408325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152524
  PAW double counting   =     10798.83605016   -10823.71253033
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81416260
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816448 eV

  energy without entropy =     -236.59816448  energy(sigma->0) =     -236.59816448


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




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


    POTLOK:  cpu time      0.7276: real time      0.7318
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.5940: real time     12.7023
 BZINTS: Fermi energy:   -4.949256;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006903
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      1.4618: real time      1.4718
    MIXING:  cpu time      0.1004: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time     14.8959: real time     15.0189

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.5073131E-04  (-0.1602772E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839076     -0.939931 electrons x Angstroem
 Tr[quadrupol]      -808.589881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135257 eV
 added-field ion interaction         19.744170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11440E-01    rms(broyden)= 0.11440E-01
  rms(prec ) = 0.15426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4693
 31.2538 18.4846  5.3312  5.3312  3.4697  3.4697  2.6714  2.3562  2.3562  2.2421
  2.2421  1.3179  1.3179  1.4259  1.3259  1.6121  1.6403  1.0944  1.1591  0.9399
  0.9451  0.8070  0.8208  0.0000  0.1775  0.6952  0.1530  0.9184  0.9330  0.9248
  0.9655  0.9949  0.9878  0.9483  0.9696  0.9653  0.9479  0.4415  0.7899  0.7899
  0.6021  0.6021  0.6651  0.5649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43485282
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70634325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12148989
  PAW double counting   =     10798.83902753   -10823.71554307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81061793
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811375 eV

  energy without entropy =     -236.59811375  energy(sigma->0) =     -236.59811375


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




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


    POTLOK:  cpu time      0.7273: real time      0.7324
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.2968: real time     12.3984
 BZINTS: Fermi energy:   -4.949071;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      1.4689: real time      1.4789
    MIXING:  cpu time      0.0894: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     14.5945: real time     14.7118

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5172088E-04  (-0.3251671E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839133     -0.939993 electrons x Angstroem
 Tr[quadrupol]      -808.589285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135275 eV
 added-field ion interaction         19.745493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17618E-01    rms(broyden)= 0.17618E-01
  rms(prec ) = 0.23762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4090
 30.8283 13.0876  4.7080  4.7080  2.9991  2.9991  3.2861  1.5878  1.5878  2.3111
  2.3111  1.8653  1.4606  1.4358  0.9033  0.9225  1.0932  1.1379  1.1845  1.1698
  0.0002  0.0377  0.9182  0.9281  0.4135  1.0137  0.8208  0.8686  0.8915  0.9209
  0.9581  0.9621  0.9098  0.8816  0.7897  0.5673  0.7223  0.7223  0.6972  0.7487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43615758
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70352757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152539
  PAW double counting   =     10798.83602758   -10823.71250741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81486129
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816547 eV

  energy without entropy =     -236.59816547  energy(sigma->0) =     -236.59816547


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




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


    POTLOK:  cpu time      0.7280: real time      0.7331
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1440: real time     12.2453
 BZINTS: Fermi energy:   -4.949266;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006902
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.4580: real time      1.4679
    MIXING:  cpu time      0.0870: real time      0.0878
    --------------------------------------------
      LOOP:  cpu time     14.4288: real time     14.5459

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.5225169E-04  (-0.1708255E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839080     -0.939935 electrons x Angstroem
 Tr[quadrupol]      -808.589606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135258 eV
 added-field ion interaction         19.744264 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11449E-01    rms(broyden)= 0.11449E-01
  rms(prec ) = 0.15438E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3830
 31.3115 13.0326  4.7595  4.7595  2.5072  2.5072  3.3550  2.6343  1.3835  1.3835
  1.6674  1.6674  2.1626  2.1626  1.2895  1.1621  0.9890  0.9425  1.1131  1.0578
  0.9016  0.9064  0.0002  0.0900  0.4790  0.7986  0.6622  0.9407  0.9676  1.0091
  0.9734  0.9727  0.9715  0.9634  0.9673  0.5294  0.5723  0.8051  0.8051  0.7699
  0.7699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43494555
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70586208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12148913
  PAW double counting   =     10798.83896739   -10823.71548333
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81119012
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811322 eV

  energy without entropy =     -236.59811322  energy(sigma->0) =     -236.59811322


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




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


    POTLOK:  cpu time      0.7262: real time      0.7307
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1716: real time     12.2722
 BZINTS: Fermi energy:   -4.949082;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006927
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      1.4668: real time      1.4843
    MIXING:  cpu time      0.0887: real time      0.0893
    --------------------------------------------
      LOOP:  cpu time     14.4643: real time     14.5875

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5113866E-04  (-0.3105277E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839136     -0.939997 electrons x Angstroem
 Tr[quadrupol]      -808.588963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135276 eV
 added-field ion interaction         19.745575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17614E-01    rms(broyden)= 0.17614E-01
  rms(prec ) = 0.23757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4704
 31.3382 12.8880  6.1543  4.1625  4.1625  3.9223  3.9223  2.6370  1.5422  1.5422
  1.9401  1.1913  2.0695  2.0695  1.4023  1.2640  0.9742  0.9562  1.0572  1.0347
  0.9570  0.9629  0.0000  0.2852  0.6228  1.0146  0.9134  0.9134  0.9703  0.9682
  0.9700  0.9755  0.9539  0.9101  0.9287  0.9340  0.9082  0.7820  0.5199  0.5199
  0.7586  0.7586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43623861
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70318182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152422
  PAW double counting   =     10798.83605656   -10823.71253743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81528474
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816435 eV

  energy without entropy =     -236.59816435  energy(sigma->0) =     -236.59816435


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




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


    POTLOK:  cpu time      0.7252: real time      0.7306
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     12.1297: real time     12.2264
 BZINTS: Fermi energy:   -4.949273;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006901
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4568: real time      1.4666
    MIXING:  cpu time      0.0932: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time     14.4167: real time     14.5292

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.5114649E-04  (-0.1756216E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839085     -0.939940 electrons x Angstroem
 Tr[quadrupol]      -808.589338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135259 eV
 added-field ion interaction         19.744362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11453E-01    rms(broyden)= 0.11453E-01
  rms(prec ) = 0.15444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4475
 31.2506 11.8669  6.8773  4.5720  4.5720  3.8419  3.8419  2.6456  1.5912  1.5912
  1.9490  1.1601  2.0833  2.0833  1.3658  1.2657  1.0301  0.9938  1.0477  1.0385
  0.9065  0.9119  0.0000  0.9643  0.9612  0.4602  1.0167  0.8383  0.8697  0.9781
  0.9815  0.9599  0.9535  0.9732  0.9714  0.9740  0.8660  0.9495  0.4843  0.7318
  0.5511  0.6367  0.6367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43504238
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70541345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12148929
  PAW double counting   =     10798.83889322   -10823.71540920
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81173568
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811321 eV

  energy without entropy =     -236.59811321  energy(sigma->0) =     -236.59811321


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




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


    POTLOK:  cpu time      0.7258: real time      0.7304
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time     12.4138: real time     12.5103
 BZINTS: Fermi energy:   -4.949097;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006926
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      1.4735: real time      1.4837
    MIXING:  cpu time      0.0964: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time     14.7329: real time     14.8449

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4910283E-04  (-0.2878836E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839138     -0.940000 electrons x Angstroem
 Tr[quadrupol]      -808.588704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135276 eV
 added-field ion interaction         19.745625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17608E-01    rms(broyden)= 0.17608E-01
  rms(prec ) = 0.23749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6046
 31.2235 15.8876 12.1843  4.8298  4.8298  2.4169  2.4169  2.7434  2.7434  1.7684
  1.2263  1.2680  1.2680  2.2902  1.8520  1.5770  0.9840  0.9825  1.0554  1.0334
  1.0165  1.0150  0.0000  0.9446  0.9694  0.9497  0.9535  0.3895  0.7448  0.8832
  0.9954  0.9968  0.9788  0.9821  0.9694  0.9746  0.9454  0.9749  0.8128  0.7857
  0.6155  0.6350  0.7447  0.7447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43628813
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70285621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152257
  PAW double counting   =     10798.83609467   -10823.71257695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81565477
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816231 eV

  energy without entropy =     -236.59816231  energy(sigma->0) =     -236.59816231


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




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


    POTLOK:  cpu time      0.7303: real time      0.7341
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     12.2488: real time     12.3507
 BZINTS: Fermi energy:   -4.949278;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006901
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.4623: real time      1.4744
    MIXING:  cpu time      0.0904: real time      0.0911
    --------------------------------------------
      LOOP:  cpu time     14.5440: real time     14.6624

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.4876875E-04  (-0.1762562E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076343 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839088     -0.939944 electrons x Angstroem
 Tr[quadrupol]      -808.589136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135260 eV
 added-field ion interaction         19.744454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11454E-01    rms(broyden)= 0.11454E-01
  rms(prec ) = 0.15445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5459
 32.0411 10.4206 10.6223  3.6067  3.6067  3.0956  3.0956  2.0291  2.3454  2.3637
  1.9418  1.6203  0.8947  1.1475  1.0363  1.0392  1.0083  0.9950  0.9882  0.9901
  0.9771  0.9765  0.0000  1.0239  0.8567  0.8505  0.8366  0.9793  0.9743  0.9718
  0.9779  0.9778  0.9336  0.9892  0.9914  0.8807  0.7569  0.7569  0.6791  0.5559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43513269
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70492991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149007
  PAW double counting   =     10798.83878328   -10823.71529893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81231099
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59811354 eV

  energy without entropy =     -236.59811354  energy(sigma->0) =     -236.59811354


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




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


    POTLOK:  cpu time      0.7248: real time      0.7307
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.5515: real time     12.6571
 BZINTS: Fermi energy:   -4.949107;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006926
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      1.4688: real time      1.4797
    MIXING:  cpu time      0.0860: real time      0.0865
    --------------------------------------------
      LOOP:  cpu time     14.8427: real time     14.9656

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4751988E-04  (-0.2727949E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839140     -0.940002 electrons x Angstroem
 Tr[quadrupol]      -808.588482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135277 eV
 added-field ion interaction         19.745667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17605E-01    rms(broyden)= 0.17605E-01
  rms(prec ) = 0.23744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3494
 32.4252 10.1340  3.9824  3.9824  3.0658  3.6016  3.6016  1.8121  1.0946  1.8378
  2.3419  2.3685  1.2488  1.1248  1.2221  1.0403  0.9720  0.9753  1.0014  1.0007
  0.9828  0.9828  0.0000  0.7736  0.7805  0.9963  0.9985  1.0042  0.9149  0.9327
  0.9783  0.9813  0.9720  0.9823  0.9753  0.9777  0.7350  0.9420  0.4676  0.5575
  0.5575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43632963
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70260802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12152183
  PAW double counting   =     10798.83620710   -10823.71269093
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81594092
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59816106 eV

  energy without entropy =     -236.59816106  energy(sigma->0) =     -236.59816106


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




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


    POTLOK:  cpu time      0.7269: real time      0.7316
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     12.2504: real time     12.3465
 BZINTS: Fermi energy:   -4.949300;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006895
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      1.4637: real time      1.4734
    MIXING:  cpu time      0.0895: real time      0.0900
    --------------------------------------------
      LOOP:  cpu time     14.5443: real time     14.6553

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.5233557E-04  (-0.2290910E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839085     -0.939940 electrons x Angstroem
 Tr[quadrupol]      -808.589071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135259 eV
 added-field ion interaction         19.744378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11498E-01    rms(broyden)= 0.11498E-01
  rms(prec ) = 0.15504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3436
 32.4207 10.2255  4.3946  4.3946  3.1785  3.5214  3.5214  1.6385  1.1940  1.1938
  1.0667  1.8988  2.2853  2.3483  1.1028  1.0418  0.9750  0.9812  0.9714  0.9777
  0.9993  0.9993  0.0000  0.7007  0.6984  0.9973  0.9975  0.9418  0.9493  0.9505
  0.9794  0.9749  0.9886  0.9945  0.9937  0.9936  0.9925  0.9792  0.7691  0.7691
  0.6834  0.7461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43505828
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70480473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12148777
  PAW double counting   =     10798.83899491   -10823.71551433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81235087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59810873 eV

  energy without entropy =     -236.59810873  energy(sigma->0) =     -236.59810873


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




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


    POTLOK:  cpu time      0.7261: real time      0.7306
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     12.1819: real time     12.2856
 BZINTS: Fermi energy:   -4.949129;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006925
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      1.4683: real time      1.4801
    MIXING:  cpu time      0.0918: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time     14.4797: real time     14.6013

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4743799E-04  (-0.2259974E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839138     -0.939999 electrons x Angstroem
 Tr[quadrupol]      -808.588331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135276 eV
 added-field ion interaction         19.745619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17592E-01    rms(broyden)= 0.17592E-01
  rms(prec ) = 0.23728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4041
 32.6725 10.9220  5.4641  4.1128  4.1128  3.6664  3.6664  2.5956  2.2910  2.4437
  1.4038  1.0564  1.4662  1.2862  1.0294  0.9992  0.9939  0.9929  1.0203  1.0205
  1.0099  0.0000  0.8069  0.8295  0.9813  0.9848  0.9951  0.9958  0.9835  0.9877
  0.9528  0.9662  0.9915  0.9895  0.9615  0.9957  0.9935  0.9857  0.8803  0.7762
  0.7762  0.6167  0.7015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43628156
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70255529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151992
  PAW double counting   =     10798.83629350   -10823.71278052
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81593559
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59815616 eV

  energy without entropy =     -236.59815616  energy(sigma->0) =     -236.59815616


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




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


    POTLOK:  cpu time      0.7282: real time      0.7329
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.1252: real time     12.2340
 BZINTS: Fermi energy:   -4.949310;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006892
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      1.4573: real time      1.4674
    MIXING:  cpu time      0.0982: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     14.4213: real time     14.5453

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.4919761E-04  (-0.2494413E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076454 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839085     -0.939940 electrons x Angstroem
 Tr[quadrupol]      -808.589064

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135259 eV
 added-field ion interaction         19.744366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11516E-01    rms(broyden)= 0.11516E-01
  rms(prec ) = 0.15529E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3848
 32.6837 11.3816  4.1948  4.7926  4.7926  3.9469  3.9469  1.6300  1.6300  2.5746
  1.4096  1.9953  1.2568  1.1150  1.1186  1.0717  0.9921  0.9919  0.0000  0.9821
  0.9823  1.0039  1.0018  0.9906  0.9924  1.0215  0.8500  0.8308  0.8504  0.9968
  0.9970  0.9928  0.9909  0.9941  0.9951  0.9755  0.9901  0.9902  0.9955  0.9575
  0.7732  0.7732  0.7264  0.7543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43504581
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70451274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12148939
  PAW double counting   =     10798.83907806   -10823.71559872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81262902
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59810697 eV

  energy without entropy =     -236.59810697  energy(sigma->0) =     -236.59810697


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.7272: real time      0.7316
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     12.4043: real time     12.5057
 BZINTS: Fermi energy:   -4.949141;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006925
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4673: real time      1.4774
    MIXING:  cpu time      0.0892: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time     14.6996: real time     14.8160

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4694542E-04  (-0.2032650E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839138     -0.940000 electrons x Angstroem
 Tr[quadrupol]      -808.588199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135276 eV
 added-field ion interaction         19.745626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17587E-01    rms(broyden)= 0.17587E-01
  rms(prec ) = 0.23721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6336
 32.3111 17.5486 11.2123  4.2296  4.2296  2.1840  1.5571  2.1196  1.1847  1.0874
  1.1436  1.0519  0.7563  0.7767  1.3046  1.0391  1.0500  1.0136  1.0209  0.8443
  0.8746  1.0021  1.0019  0.0000  0.9975  0.9969  0.9837  0.9892  0.9962  0.9954
  0.9919  0.9908  0.9910  0.9923  0.9946  0.9968  0.9949  0.5042  0.5966  0.7888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43628904
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70228052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151993
  PAW double counting   =     10798.83620140   -10823.71268947
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81621453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59815391 eV

  energy without entropy =     -236.59815391  energy(sigma->0) =     -236.59815391


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.7259: real time      0.7302
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.0141: real time     12.1181
 BZINTS: Fermi energy:   -4.949210;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      1.4610: real time      1.4708
    MIXING:  cpu time      0.0865: real time      0.0870
    --------------------------------------------
      LOOP:  cpu time     14.2996: real time     14.4183

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.2182239E-04  (-0.1430365E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035507 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839114     -0.939973 electrons x Angstroem
 Tr[quadrupol]      -808.588704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135269 eV
 added-field ion interaction         19.745056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17540E-01    rms(broyden)= 0.17540E-01
  rms(prec ) = 0.23656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6962
 31.3715 17.7561 12.5973  4.6483  4.6483  3.0808  2.7373  2.5272  1.2827  1.2716
  1.3341  1.2951  1.1483  1.1171  0.9287  0.9410  1.0194  1.0125  0.8394  0.8814
  0.9980  0.9982  1.0042  0.0000  0.9990  0.9990  0.9895  0.9887  0.8363  0.9597
  0.9915  0.9938  0.9950  0.9950  0.9811  0.9872  0.9908  0.7688  0.5432  0.4718
  0.6143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43572670
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70292809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151420
  PAW double counting   =     10798.83573705   -10823.71223623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81496596
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813209 eV

  energy without entropy =     -236.59813209  energy(sigma->0) =     -236.59813209


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.7263: real time      0.7311
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     11.7314: real time     11.8251
 BZINTS: Fermi energy:   -4.949244;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006921
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4731: real time      1.4829
    MIXING:  cpu time      0.0900: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     14.0327: real time     14.1416

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2175144E-05  (-0.1904183E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839141     -0.940003 electrons x Angstroem
 Tr[quadrupol]      -808.586254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135277 eV
 added-field ion interaction         19.745688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17534E-01    rms(broyden)= 0.17534E-01
  rms(prec ) = 0.23650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6522
 31.3451 17.1571 12.6106  4.7071  4.7071  3.5893  2.5675  1.9828  1.9024  1.2190
  1.6661  1.2937  1.1619  1.2043  1.0151  0.9333  1.0277  1.0015  0.8175  0.8951
  1.0071  1.0046  0.0000  1.0124  0.8482  0.9956  0.9964  0.9882  0.9896  0.9912
  0.9939  0.9879  0.9929  0.9648  0.9927  0.9932  0.9842  0.4735  0.5049  0.5049
  0.7467  0.6140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43635030
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70280174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12149525
  PAW double counting   =     10798.83590754   -10823.71240828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81569759
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813426 eV

  energy without entropy =     -236.59813426  energy(sigma->0) =     -236.59813426


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.7283: real time      0.7328
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     11.5345: real time     11.6475
 BZINTS: Fermi energy:   -4.949234;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006919
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.4555: real time      1.4669
    MIXING:  cpu time      0.0933: real time      0.0941
    --------------------------------------------
      LOOP:  cpu time     13.8236: real time     13.9533

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4762862E-05  (-0.1882330E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076101 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839119     -0.939978 electrons x Angstroem
 Tr[quadrupol]      -808.587912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135270 eV
 added-field ion interaction         19.745176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11323E-01    rms(broyden)= 0.11323E-01
  rms(prec ) = 0.15270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5944
 31.3038 16.3311 12.5515  4.8971  4.8971  3.5841  2.3627  1.9538  1.8027  1.2468
  1.2830  1.3702  1.3954  1.4258  0.9019  0.9248  1.1274  1.0055  0.7992  0.8750
  1.0114  1.0082  0.0000  0.8468  0.8447  0.9592  1.0076  0.9979  0.9975  0.9891
  0.9901  0.9920  0.9905  0.9924  0.9894  0.9858  0.9930  0.9886  0.7836  0.5898
  0.5073  0.5271  0.5271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43584532
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70317568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12150580
  PAW double counting   =     10798.83684005   -10823.71334265
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81482258
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812950 eV

  energy without entropy =     -236.59812950  energy(sigma->0) =     -236.59812950


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.7253: real time      0.7307
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     12.6318: real time     12.7337
 BZINTS: Fermi energy:   -4.949152;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006924
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.4674: real time      1.4781
    MIXING:  cpu time      0.0935: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time     14.9300: real time     15.0486

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1805620E-04  (-0.1522404E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035424 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839125     -0.939985 electrons x Angstroem
 Tr[quadrupol]      -808.588905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135272 eV
 added-field ion interaction         19.745316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17579E-01    rms(broyden)= 0.17579E-01
  rms(prec ) = 0.23707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4793
 31.4633 13.5243 11.7669  4.5909  4.5909  4.3031  2.2399  1.7937  2.4731  1.1894
  1.2363  1.5214  1.3416  1.2455  1.0111  0.9541  1.1004  1.0034  0.1868  0.5918
  1.0119  1.0089  0.9468  0.9633  0.0000  1.0067  0.9973  0.9966  0.9898  0.9899
  0.9931  0.9860  0.9760  0.9635  0.9047  0.9701  0.9812  0.9887  0.9875  0.8374
  0.7867  0.5890  0.5099  0.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43598352
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70228525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151797
  PAW double counting   =     10798.83660000   -10823.71308983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81589421
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59814756 eV

  energy without entropy =     -236.59814756  energy(sigma->0) =     -236.59814756


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.7262: real time      0.7307
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     11.8997: real time     12.0163
 BZINTS: Fermi energy:   -4.949238;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006916
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      1.4578: real time      1.4705
    MIXING:  cpu time      0.0897: real time      0.0903
    --------------------------------------------
      LOOP:  cpu time     14.1855: real time     14.3199

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.2114090E-04  (-0.4901004E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5076149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839110     -0.939968 electrons x Angstroem
 Tr[quadrupol]      -808.588499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135267 eV
 added-field ion interaction         19.744954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11348E-01    rms(broyden)= 0.11347E-01
  rms(prec ) = 0.15303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5429
 32.6557 16.7554  6.9770  6.9770  2.2836  2.3076  1.8862  1.7069  1.3028  1.1408
  1.1697  1.1514  1.0877  1.0873  1.0699  1.0494  0.9692  0.9728  0.9703  0.9754
  1.0146  0.0001  0.4829  0.9890  0.9925  0.9996  0.9995  0.9998  0.9954  0.9948
  0.9797  0.9495  0.9877  0.9899  0.9855  0.9948  0.9957  0.4959  0.6595  0.7146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43562557
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70329895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12150140
  PAW double counting   =     10798.83667548   -10823.71317978
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81447038
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59812642 eV

  energy without entropy =     -236.59812642  energy(sigma->0) =     -236.59812642


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.7250: real time      0.7304
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     11.7162: real time     11.8090
 BZINTS: Fermi energy:   -4.949147;  120.000000 electrons
         Band energy:-0.153082E+04;  BLOECHL correction:   -0.006924
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      1.4675: real time      1.4805
    MIXING:  cpu time      0.0879: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time     14.0081: real time     14.1200

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2118131E-04  (-0.1549404E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839122     -0.939981 electrons x Angstroem
 Tr[quadrupol]      -808.589220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135271 eV
 added-field ion interaction         19.745238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17579E-01    rms(broyden)= 0.17579E-01
  rms(prec ) = 0.23708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5382
 32.5690 16.9350  8.2739  5.1520  3.6895  3.3626  2.0191  1.9044  1.1615  1.1556
  1.1413  1.2058  0.7163  0.6512  1.0663  1.0631  1.0373  1.0376  0.9955  0.9950
  1.0205  0.0005  0.0024  0.9925  0.9946  0.9997  0.9998  0.9967  0.9977  0.9946
  0.9935  0.9922  0.9791  0.9849  0.9864  0.9942  0.9912  0.6898  0.9686  0.6647
  0.6886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43590607
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70227828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151806
  PAW double counting   =     10798.83633566   -10823.71282573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81582363
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59814760 eV

  energy without entropy =     -236.59814760  energy(sigma->0) =     -236.59814760


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.7323: real time      0.7369
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     11.7744: real time     11.8679
 BZINTS: Fermi energy:   -4.949200;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.4628: real time      1.4722
    MIXING:  cpu time      0.0899: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     14.0712: real time     14.1796

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1486088E-04  (-0.1321164E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839106     -0.939964 electrons x Angstroem
 Tr[quadrupol]      -808.589388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135266 eV
 added-field ion interaction         19.744868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17544E-01    rms(broyden)= 0.17544E-01
  rms(prec ) = 0.23662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4366
 32.9134 11.4742  9.6912  5.4813  2.5540  3.6329  3.6092  1.7182  0.6416  0.7236
  1.2033  1.1489  1.1264  1.1027  1.1277  1.0830  1.0542  1.0354  0.9955  0.9957
  1.0589  0.0000  0.9009  0.9525  0.9880  0.9919  0.8945  0.9997  0.9997  0.9976
  0.9978  0.9898  0.9885  0.9930  0.9880  0.9964  0.9973  0.9750  0.6518  0.6531
  0.5198  0.4894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43554103
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70303869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151426
  PAW double counting   =     10798.83742888   -10823.71392903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81466944
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813274 eV

  energy without entropy =     -236.59813274  energy(sigma->0) =     -236.59813274


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.7270: real time      0.7322
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.4105: real time     12.5087
 BZINTS: Fermi energy:   -4.949200;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0086: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time     13.1492: real time     13.2527

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1440021E-06  (-0.1642656E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839106     -0.939964 electrons x Angstroem
 Tr[quadrupol]      -808.589375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135266 eV
 added-field ion interaction         19.744872 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43554551
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70303380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12151553
  PAW double counting   =     10798.83741327   -10823.71391338
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1530.81467997
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59813259 eV

  energy without entropy =     -236.59813259  energy(sigma->0) =     -236.59813259


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.5240       2 -60.7181       3 -59.3774       4 -59.3774       5 -60.7181
       6 -62.0597       7 -63.5240       8 -58.0375       9 -62.0597      10 -56.7545
      11 -56.7545      12 -58.0375      13 -44.7191      14 -46.0594      15 -44.7191
      16 -43.3784      17 -47.6779      18 -40.6690      19 -43.3784      20 -42.0379
      21 -40.6690      22 -47.6779      23 -46.0594      24 -42.0379      25 -75.6417
      26 -75.6417      27 -72.9597      28 -74.3004      29 -77.0146      30 -72.9597
      31 -71.6213      32 -71.6213      33 -70.3483      34 -70.3483      35 -74.3004
      36 -77.0146
 
 
 
 E-fermi :  -4.9492     XC(G=0):  -2.6258     alpha+bet : -1.5176

 Fermi energy:        -4.9491998587

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2502      2.00000
      2     -26.1183      2.00000
      3     -24.8561      2.00000
      4     -24.7253      2.00000
      5     -23.5150      2.00000
      6     -23.3843      2.00000
      7     -22.1743      2.00000
      8     -22.0436      2.00000
      9     -20.8341      2.00000
     10     -20.7035      2.00000
     11     -19.5257      2.00000
     12     -19.4088      2.00000
     13     -17.9429      2.00000
     14     -17.9322      2.00000
     15     -16.6000      2.00000
     16     -16.5409      2.00000
     17     -15.2617      2.00000
     18     -15.2019      2.00000
     19     -13.9211      2.00000
     20     -13.8614      2.00000
     21     -12.6757      2.00000
     22     -12.5801      2.00000
     23     -12.5199      2.00000
     24     -12.4308      2.00000
     25     -12.4306      2.00000
     26     -12.1814      2.00000
     27     -11.8067      2.00000
     28     -11.7717      2.00000
     29     -11.2702      2.00000
     30     -11.1946      2.00000
     31     -11.1146      2.00000
     32     -11.0282      2.00000
     33     -10.9556      2.00000
     34     -10.7684      2.00000
     35     -10.3843      2.00000
     36     -10.3666      2.00000
     37      -9.9277      2.00000
     38      -9.6858      2.00000
     39      -9.6076      2.00000
     40      -9.4272      2.00000
     41      -9.0425      2.00000
     42      -9.0259      2.00000
     43      -8.5866      2.00000
     44      -8.3450      2.00000
     45      -8.2666      2.00000
     46      -8.0865      2.00000
     47      -7.7018      2.00000
     48      -7.6852      2.00000
     49      -7.2290      2.00000
     50      -6.9936      2.00000
     51      -6.9156      2.00000
     52      -6.7451      2.00000
     53      -6.3601      2.00000
     54      -6.3444      2.00000
     55      -5.7348      2.00000
     56      -5.4188      2.00000
     57      -5.2982      2.00000
     58      -5.1884      2.00000
     59      -5.0890      2.00000
     60      -4.9354      0.27644
     61      -4.9243      0.05403
     62      -4.5245      0.00000
     63      -4.1704      0.00000
     64      -3.9507      0.00000
     65      -3.6713      0.00000
     66      -3.5630      0.00000
     67      -3.3300      0.00000
     68      -3.1704      0.00000
     69      -2.8484      0.00000
     70      -2.6351      0.00000
     71      -2.5407      0.00000
     72      -2.4666      0.00000
     73      -2.1749      0.00000
     74      -2.0470      0.00000
     75      -1.8537      0.00000
     76      -1.3641      0.00000
     77      -1.2003      0.00000
     78      -1.1018      0.00000
     79      -1.0969      0.00000
     80      -0.7716      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2287      2.00000
      2     -26.1217      2.00000
      3     -24.8349      2.00000
      4     -24.7289      2.00000
      5     -23.4938      2.00000
      6     -23.3879      2.00000
      7     -22.1531      2.00000
      8     -22.0472      2.00000
      9     -20.8130      2.00000
     10     -20.7070      2.00000
     11     -19.5069      2.00000
     12     -19.4121      2.00000
     13     -17.9171      2.00000
     14     -17.9101      2.00000
     15     -16.5731      2.00000
     16     -16.5213      2.00000
     17     -15.2350      2.00000
     18     -15.1826      2.00000
     19     -13.8944      2.00000
     20     -13.8422      2.00000
     21     -12.6360      2.00000
     22     -12.5535      2.00000
     23     -12.5006      2.00000
     24     -12.4720      2.00000
     25     -12.4054      2.00000
     26     -12.2829      2.00000
     27     -11.9328      2.00000
     28     -11.8744      2.00000
     29     -11.2172      2.00000
     30     -11.1678      2.00000
     31     -11.0988      2.00000
     32     -11.0521      2.00000
     33     -10.9388      2.00000
     34     -10.8671      2.00000
     35     -10.5169      2.00000
     36     -10.4655      2.00000
     37      -9.8737      2.00000
     38      -9.7096      2.00000
     39      -9.5929      2.00000
     40      -9.5245      2.00000
     41      -9.1756      2.00000
     42      -9.1235      2.00000
     43      -8.5327      2.00000
     44      -8.3687      2.00000
     45      -8.2521      2.00000
     46      -8.1837      2.00000
     47      -7.8348      2.00000
     48      -7.7828      2.00000
     49      -7.1756      2.00000
     50      -7.0175      2.00000
     51      -6.9022      2.00000
     52      -6.8415      2.00000
     53      -6.4931      2.00000
     54      -6.4407      2.00000
     55      -5.6771      2.00000
     56      -5.4479      2.00000
     57      -5.3901      2.00000
     58      -5.0860      2.00000
     59      -5.0484      2.00000
     60      -4.9738      2.11430
     61      -4.9737      1.04290
     62      -4.3625      0.00000
     63      -4.2653      0.00000
     64      -3.9340      0.00000
     65      -3.8230      0.00000
     66      -3.2986      0.00000
     67      -3.0406      0.00000
     68      -2.9346      0.00000
     69      -2.7875      0.00000
     70      -2.5327      0.00000
     71      -2.4785      0.00000
     72      -2.4278      0.00000
     73      -2.3961      0.00000
     74      -1.8091      0.00000
     75      -1.6980      0.00000
     76      -1.4474      0.00000
     77      -1.0890      0.00000
     78      -1.0360      0.00000
     79      -1.0005      0.00000
     80      -0.8306      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1810      2.00000
      2     -26.1400      2.00000
      3     -24.7878      2.00000
      4     -24.7472      2.00000
      5     -23.4468      2.00000
      6     -23.4062      2.00000
      7     -22.1061      2.00000
      8     -22.0655      2.00000
      9     -20.7660      2.00000
     10     -20.7254      2.00000
     11     -19.4651      2.00000
     12     -19.4287      2.00000
     13     -17.8748      2.00000
     14     -17.8733      2.00000
     15     -16.5202      2.00000
     16     -16.4977      2.00000
     17     -15.1824      2.00000
     18     -15.1598      2.00000
     19     -13.8419      2.00000
     20     -13.8194      2.00000
     21     -12.6305      2.00000
     22     -12.5849      2.00000
     23     -12.5006      2.00000
     24     -12.4781      2.00000
     25     -12.3303      2.00000
     26     -12.2800      2.00000
     27     -12.1631      2.00000
     28     -12.0891      2.00000
     29     -11.1538      2.00000
     30     -11.1194      2.00000
     31     -11.1099      2.00000
     32     -11.0837      2.00000
     33     -10.9133      2.00000
     34     -10.8734      2.00000
     35     -10.7550      2.00000
     36     -10.6870      2.00000
     37      -9.8060      2.00000
     38      -9.7719      2.00000
     39      -9.5710      2.00000
     40      -9.5308      2.00000
     41      -9.4134      2.00000
     42      -9.3439      2.00000
     43      -8.4650      2.00000
     44      -8.4310      2.00000
     45      -8.2302      2.00000
     46      -8.1901      2.00000
     47      -8.0725      2.00000
     48      -8.0032      2.00000
     49      -7.1121      2.00000
     50      -7.0803      2.00000
     51      -6.8857      2.00000
     52      -6.8426      2.00000
     53      -6.7275      2.00000
     54      -6.6601      2.00000
     55      -5.6092      2.00000
     56      -5.5554      2.00000
     57      -5.4133      2.00000
     58      -5.2118      2.00000
     59      -5.0892      2.00000
     60      -5.0821      2.02870
     61      -4.7273     -0.06253
     62      -4.5263      0.00000
     63      -4.2457      0.00000
     64      -4.0894      0.00000
     65      -3.1200      0.00000
     66      -3.0366      0.00000
     67      -2.8861      0.00000
     68      -2.7221      0.00000
     69      -2.5281      0.00000
     70      -2.3540      0.00000
     71      -2.1851      0.00000
     72      -1.9063      0.00000
     73      -1.6897      0.00000
     74      -1.5318      0.00000
     75      -1.4912      0.00000
     76      -1.3958      0.00000
     77      -1.1884      0.00000
     78      -1.0392      0.00000
     79      -1.0115      0.00000
     80      -0.5577      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2379      2.00000
      2     -26.1312      2.00000
      3     -24.8439      2.00000
      4     -24.7381      2.00000
      5     -23.5028      2.00000
      6     -23.3971      2.00000
      7     -22.1621      2.00000
      8     -22.0564      2.00000
      9     -20.8219      2.00000
     10     -20.7163      2.00000
     11     -19.5148      2.00000
     12     -19.4202      2.00000
     13     -17.9393      2.00000
     14     -17.9308      2.00000
     15     -16.5938      2.00000
     16     -16.5458      2.00000
     17     -15.2558      2.00000
     18     -15.2074      2.00000
     19     -13.9153      2.00000
     20     -13.8671      2.00000
     21     -12.6922      2.00000
     22     -12.5744      2.00000
     23     -12.5255      2.00000
     24     -12.4764      2.00000
     25     -12.3410      2.00000
     26     -12.1452      2.00000
     27     -11.8548      2.00000
     28     -11.8140      2.00000
     29     -11.2508      2.00000
     30     -11.1882      2.00000
     31     -11.1235      2.00000
     32     -11.0536      2.00000
     33     -10.9040      2.00000
     34     -10.7328      2.00000
     35     -10.4430      2.00000
     36     -10.4080      2.00000
     37      -9.9047      2.00000
     38      -9.7110      2.00000
     39      -9.5590      2.00000
     40      -9.3916      2.00000
     41      -9.1009      2.00000
     42      -9.0673      2.00000
     43      -8.5636      2.00000
     44      -8.3702      2.00000
     45      -8.2181      2.00000
     46      -8.0509      2.00000
     47      -7.7602      2.00000
     48      -7.7266      2.00000
     49      -7.2065      2.00000
     50      -7.0189      2.00000
     51      -6.8688      2.00000
     52      -6.7096      2.00000
     53      -6.4181      2.00000
     54      -6.3857      2.00000
     55      -5.6967      2.00000
     56      -5.4391      2.00000
     57      -5.2649      2.00000
     58      -5.0820      2.00000
     59      -5.0731      2.00000
     60      -4.9627      1.99623
     61      -4.9608      0.70971
     62      -4.5046      0.00000
     63      -4.0356      0.00000
     64      -3.8997      0.00000
     65      -3.5866      0.00000
     66      -3.5240      0.00000
     67      -3.2000      0.00000
     68      -3.0704      0.00000
     69      -2.9158      0.00000
     70      -2.7232      0.00000
     71      -2.4846      0.00000
     72      -2.4640      0.00000
     73      -2.0850      0.00000
     74      -2.0779      0.00000
     75      -1.7516      0.00000
     76      -1.4765      0.00000
     77      -1.3772      0.00000
     78      -1.2904      0.00000
     79      -1.1438      0.00000
     80      -1.1174      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2186      2.00000
      2     -26.1321      2.00000
      3     -24.8249      2.00000
      4     -24.7391      2.00000
      5     -23.4839      2.00000
      6     -23.3982      2.00000
      7     -22.1432      2.00000
      8     -22.0575      2.00000
      9     -20.8030      2.00000
     10     -20.7173      2.00000
     11     -19.4980      2.00000
     12     -19.4213      2.00000
     13     -17.9155      2.00000
     14     -17.9098      2.00000
     15     -16.5678      2.00000
     16     -16.5258      2.00000
     17     -15.2299      2.00000
     18     -15.1874      2.00000
     19     -13.8894      2.00000
     20     -13.8470      2.00000
     21     -12.6459      2.00000
     22     -12.5487      2.00000
     23     -12.5109      2.00000
     24     -12.5056      2.00000
     25     -12.4221      2.00000
     26     -12.1585      2.00000
     27     -12.0551      2.00000
     28     -11.8129      2.00000
     29     -11.2186      2.00000
     30     -11.1618      2.00000
     31     -11.1057      2.00000
     32     -11.0776      2.00000
     33     -10.9627      2.00000
     34     -10.7477      2.00000
     35     -10.6507      2.00000
     36     -10.3993      2.00000
     37      -9.8749      2.00000
     38      -9.7343      2.00000
     39      -9.6169      2.00000
     40      -9.4056      2.00000
     41      -9.3088      2.00000
     42      -9.0579      2.00000
     43      -8.5340      2.00000
     44      -8.3935      2.00000
     45      -8.2759      2.00000
     46      -8.0649      2.00000
     47      -7.9681      2.00000
     48      -7.7172      2.00000
     49      -7.1791      2.00000
     50      -7.0425      2.00000
     51      -6.9258      2.00000
     52      -6.7222      2.00000
     53      -6.6249      2.00000
     54      -6.3757      2.00000
     55      -5.6839      2.00000
     56      -5.4871      2.00000
     57      -5.3281      2.00000
     58      -5.1005      2.00000
     59      -5.0741      2.00000
     60      -4.9444      1.51515
     61      -4.9038     -0.04853
     62      -4.3760      0.00000
     63      -4.2567      0.00000
     64      -3.9897      0.00000
     65      -3.6893      0.00000
     66      -3.1513      0.00000
     67      -3.0552      0.00000
     68      -2.8087      0.00000
     69      -2.7008      0.00000
     70      -2.6700      0.00000
     71      -2.5498      0.00000
     72      -2.3527      0.00000
     73      -2.3524      0.00000
     74      -1.7214      0.00000
     75      -1.7028      0.00000
     76      -1.3326      0.00000
     77      -1.2175      0.00000
     78      -1.1576      0.00000
     79      -1.0185      0.00000
     80      -0.9976      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.1770      2.00000
      2     -26.1438      2.00000
      3     -24.7839      2.00000
      4     -24.7510      2.00000
      5     -23.4429      2.00000
      6     -23.4100      2.00000
      7     -22.1022      2.00000
      8     -22.0693      2.00000
      9     -20.7620      2.00000
     10     -20.7292      2.00000
     11     -19.4616      2.00000
     12     -19.4322      2.00000
     13     -17.8765      2.00000
     14     -17.8751      2.00000
     15     -16.5180      2.00000
     16     -16.4999      2.00000
     17     -15.1802      2.00000
     18     -15.1617      2.00000
     19     -13.8397      2.00000
     20     -13.8213      2.00000
     21     -12.6414      2.00000
     22     -12.6163      2.00000
     23     -12.4985      2.00000
     24     -12.4807      2.00000
     25     -12.4615      2.00000
     26     -12.3013      2.00000
     27     -12.0823      2.00000
     28     -11.9393      2.00000
     29     -11.1956      2.00000
     30     -11.1527      2.00000
     31     -11.1089      2.00000
     32     -11.0856      2.00000
     33     -11.0168      2.00000
     34     -10.8970      2.00000
     35     -10.6766      2.00000
     36     -10.5292      2.00000
     37      -9.8504      2.00000
     38      -9.8069      2.00000
     39      -9.6728      2.00000
     40      -9.5550      2.00000
     41      -9.3344      2.00000
     42      -9.1871      2.00000
     43      -8.5094      2.00000
     44      -8.4660      2.00000
     45      -8.3318      2.00000
     46      -8.2142      2.00000
     47      -7.9937      2.00000
     48      -7.8464      2.00000
     49      -7.1619      2.00000
     50      -7.1176      2.00000
     51      -6.9773      2.00000
     52      -6.8649      2.00000
     53      -6.6505      2.00000
     54      -6.5041      2.00000
     55      -5.6996      2.00000
     56      -5.6334      2.00000
     57      -5.3069      2.00000
     58      -5.1930      2.00000
     59      -5.0702      2.00000
     60      -5.0359      2.03949
     61      -4.8062     -0.02432
     62      -4.6282      0.00000
     63      -4.2205      0.00000
     64      -4.1081      0.00000
     65      -3.1781      0.00000
     66      -3.0204      0.00000
     67      -3.0152      0.00000
     68      -2.5935      0.00000
     69      -2.4968      0.00000
     70      -2.3406      0.00000
     71      -2.0384      0.00000
     72      -1.8288      0.00000
     73      -1.7822      0.00000
     74      -1.6600      0.00000
     75      -1.3806      0.00000
     76      -1.2651      0.00000
     77      -1.1486      0.00000
     78      -0.9752      0.00000
     79      -0.8989      0.00000
     80      -0.4871      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.2054      2.00000
      2     -26.1646      2.00000
      3     -24.8116      2.00000
      4     -24.7713      2.00000
      5     -23.4706      2.00000
      6     -23.4302      2.00000
      7     -22.1299      2.00000
      8     -22.0895      2.00000
      9     -20.7898      2.00000
     10     -20.7494      2.00000
     11     -19.4859      2.00000
     12     -19.4498      2.00000
     13     -17.9327      2.00000
     14     -17.9294      2.00000
     15     -16.5781      2.00000
     16     -16.5596      2.00000
     17     -15.2407      2.00000
     18     -15.2222      2.00000
     19     -13.9002      2.00000
     20     -13.8818      2.00000
     21     -12.6683      2.00000
     22     -12.5807      2.00000
     23     -12.5578      2.00000
     24     -12.5403      2.00000
     25     -12.1644      2.00000
     26     -12.0476      2.00000
     27     -11.9859      2.00000
     28     -11.9213      2.00000
     29     -11.1954      2.00000
     30     -11.1707      2.00000
     31     -11.1448      2.00000
     32     -11.1181      2.00000
     33     -10.7669      2.00000
     34     -10.6371      2.00000
     35     -10.5916      2.00000
     36     -10.5132      2.00000
     37      -9.8468      2.00000
     38      -9.7739      2.00000
     39      -9.4246      2.00000
     40      -9.2960      2.00000
     41      -9.2493      2.00000
     42      -9.1723      2.00000
     43      -8.5058      2.00000
     44      -8.4330      2.00000
     45      -8.0839      2.00000
     46      -7.9553      2.00000
     47      -7.9085      2.00000
     48      -7.8316      2.00000
     49      -7.1510      2.00000
     50      -7.0808      2.00000
     51      -6.7379      2.00000
     52      -6.6141      2.00000
     53      -6.5651      2.00000
     54      -6.4906      2.00000
     55      -5.6032      2.00000
     56      -5.5035      2.00000
     57      -5.1755      2.00000
     58      -5.0602      2.00000
     59      -5.0585      2.00000
     60      -5.0142      2.07232
     61      -4.7907     -0.03000
     62      -4.5451      0.00000
     63      -3.7805      0.00000
     64      -3.7181      0.00000
     65      -3.6613      0.00000
     66      -3.3701      0.00000
     67      -3.0838      0.00000
     68      -2.9069      0.00000
     69      -2.7582      0.00000
     70      -2.6001      0.00000
     71      -2.3597      0.00000
     72      -2.3520      0.00000
     73      -2.3465      0.00000
     74      -2.1937      0.00000
     75      -2.1879      0.00000
     76      -1.7933      0.00000
     77      -1.7609      0.00000
     78      -1.5043      0.00000
     79      -1.3012      0.00000
     80      -1.1880      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.1921      2.00000
      2     -26.1591      2.00000
      3     -24.7987      2.00000
      4     -24.7659      2.00000
      5     -23.4577      2.00000
      6     -23.4249      2.00000
      7     -22.1170      2.00000
      8     -22.0842      2.00000
      9     -20.7768      2.00000
     10     -20.7441      2.00000
     11     -19.4745      2.00000
     12     -19.4452      2.00000
     13     -17.9123      2.00000
     14     -17.9101      2.00000
     15     -16.5543      2.00000
     16     -16.5382      2.00000
     17     -15.2167      2.00000
     18     -15.2004      2.00000
     19     -13.8763      2.00000
     20     -13.8600      2.00000
     21     -12.6466      2.00000
     22     -12.5927      2.00000
     23     -12.5347      2.00000
     24     -12.5186      2.00000
     25     -12.3480      2.00000
     26     -12.2115      2.00000
     27     -11.9727      2.00000
     28     -11.8387      2.00000
     29     -11.1977      2.00000
     30     -11.1481      2.00000
     31     -11.1363      2.00000
     32     -11.1233      2.00000
     33     -10.9170      2.00000
     34     -10.8056      2.00000
     35     -10.5668      2.00000
     36     -10.4293      2.00000
     37      -9.8522      2.00000
     38      -9.7942      2.00000
     39      -9.5736      2.00000
     40      -9.4638      2.00000
     41      -9.2251      2.00000
     42      -9.0878      2.00000
     43      -8.5113      2.00000
     44      -8.4534      2.00000
     45      -8.2327      2.00000
     46      -8.1230      2.00000
     47      -7.8843      2.00000
     48      -7.7471      2.00000
     49      -7.1592      2.00000
     50      -7.1024      2.00000
     51      -6.8833      2.00000
     52      -6.7769      2.00000
     53      -6.5423      2.00000
     54      -6.4056      2.00000
     55      -5.6577      2.00000
     56      -5.5781      2.00000
     57      -5.2250      2.00000
     58      -5.1587      2.00000
     59      -5.0285      2.00000
     60      -4.9620      2.00117
     61      -4.7110     -0.01787
     62      -4.4850      0.00000
     63      -4.1875      0.00000
     64      -4.0941      0.00000
     65      -3.4065      0.00000
     66      -3.0619      0.00000
     67      -2.9733      0.00000
     68      -2.7574      0.00000
     69      -2.7097      0.00000
     70      -2.5067      0.00000
     71      -2.4134      0.00000
     72      -2.3898      0.00000
     73      -1.9899      0.00000
     74      -1.9818      0.00000
     75      -1.8295      0.00000
     76      -1.6290      0.00000
     77      -1.4307      0.00000
     78      -1.4207      0.00000
     79      -1.3877      0.00000
     80      -1.1499      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.1666      2.00000
      2     -26.1540      2.00000
      3     -24.7737      2.00000
      4     -24.7611      2.00000
      5     -23.4327      2.00000
      6     -23.4201      2.00000
      7     -22.0920      2.00000
      8     -22.0794      2.00000
      9     -20.7518      2.00000
     10     -20.7393      2.00000
     11     -19.4525      2.00000
     12     -19.4412      2.00000
     13     -17.8788      2.00000
     14     -17.8783      2.00000
     15     -16.5124      2.00000
     16     -16.5054      2.00000
     17     -15.1743      2.00000
     18     -15.1672      2.00000
     19     -13.8338      2.00000
     20     -13.8267      2.00000
     21     -12.6821      2.00000
     22     -12.6738      2.00000
     23     -12.4927      2.00000
     24     -12.4865      2.00000
     25     -12.4715      2.00000
     26     -12.4090      2.00000
     27     -11.9015      2.00000
     28     -11.8460      2.00000
     29     -11.2547      2.00000
     30     -11.2305      2.00000
     31     -11.1001      2.00000
     32     -11.0909      2.00000
     33     -11.0202      2.00000
     34     -10.9831      2.00000
     35     -10.4935      2.00000
     36     -10.4353      2.00000
     37      -9.9108      2.00000
     38      -9.8853      2.00000
     39      -9.6754      2.00000
     40      -9.6398      2.00000
     41      -9.1517      2.00000
     42      -9.0936      2.00000
     43      -8.5700      2.00000
     44      -8.5444      2.00000
     45      -8.3344      2.00000
     46      -8.2989      2.00000
     47      -7.8110      2.00000
     48      -7.7529      2.00000
     49      -7.2250      2.00000
     50      -7.1991      2.00000
     51      -6.9764      2.00000
     52      -6.9433      2.00000
     53      -6.4690      2.00000
     54      -6.4111      2.00000
     55      -5.7700      2.00000
     56      -5.7408      2.00000
     57      -5.2134      2.00000
     58      -5.1882      2.00000
     59      -5.0100      2.00000
     60      -4.9810      2.01648
     61      -4.8873      0.00000
     62      -4.8124      0.00000
     63      -4.1829      0.00000
     64      -4.1463      0.00000
     65      -3.2917      0.00000
     66      -3.2190      0.00000
     67      -2.7693      0.00000
     68      -2.5271      0.00000
     69      -2.4685      0.00000
     70      -2.3909      0.00000
     71      -1.9320      0.00000
     72      -1.8584      0.00000
     73      -1.6035      0.00000
     74      -1.4554      0.00000
     75      -1.1684      0.00000
     76      -1.1458      0.00000
     77      -1.0529      0.00000
     78      -1.0306      0.00000
     79      -0.8442      0.00000
     80      -0.5957      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
 10.550  14.038   0.002  -0.001   0.000  -0.010   0.008  -0.000
 14.038  18.678   0.003  -0.002   0.000  -0.014   0.011  -0.000
  0.002   0.003  -4.634   0.017   0.000   9.056  -0.026  -0.000
 -0.001  -0.002   0.017  -4.638  -0.000  -0.026   9.064   0.000
  0.000   0.000   0.000  -0.000  -4.620  -0.000   0.000   9.035
 -0.010  -0.014   9.056  -0.026  -0.000 -19.854   0.040   0.000
  0.008   0.011  -0.026   9.064   0.000   0.040 -19.866  -0.000
 -0.000  -0.000  -0.000   0.000   9.035   0.000  -0.000 -19.823
 total augmentation occupancy for first ion, spin component:           1
  8.634  -3.885   0.808  -0.871   0.000   0.149  -0.164   0.000
 -3.885   1.870  -0.505   0.531   0.000  -0.090   0.099   0.000
  0.808  -0.505   1.720  -0.542   0.000   0.150  -0.086   0.000
 -0.871   0.531  -0.542   1.825   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.210   0.000   0.000   0.074
  0.149  -0.090   0.150  -0.087   0.000   0.016  -0.013   0.000
 -0.164   0.099  -0.086   0.170   0.000  -0.013   0.019   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      1.4718: real time      1.4824
    FORLOC:  cpu time      0.1543: real time      0.1550
    FORNL :  cpu time      2.7375: real time      2.7583
    STRESS:  cpu time     12.6601: real time     12.7509
    FORCOR:  cpu time      0.8184: real time      0.8235
    FORHAR:  cpu time      0.3237: real time      0.3266
    MIXING:  cpu time      0.2329: real time      0.2352
    OFIELD:  cpu time      0.0003: real time      0.0006

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

         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)   -2.24586

 E6    (eV) :    -1.6744
 E8    (eV) :    -0.5714
 % E8        : 25.44
    FORVDW:  cpu time      0.1466: real time      0.1483

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    41.82594    41.82594    41.82594
  Ewald  116732.48294118425.32208************    -0.00000 -1742.03453    -0.00000
  Hartree118670.30644119188.16479************     0.00000  -477.77000    -0.00000
  E(xc)    -469.31269  -461.36604  -459.51573    -0.00000    -8.55631    -0.00000
  Local  ************************235157.74698     0.00000  2013.70904     0.00000
  n-local  -165.33173  -194.48248  -202.04413     0.06070    32.22890    -0.11053
  augment     6.63423     6.56429     6.51223     0.00000     0.16708     0.00000
  Kinetic  2096.34965  1937.97164  1896.99480    -0.76164   179.35847     0.44041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.90802    -2.71545    -2.34373    -0.00000    -0.15780    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01705     1.92281     2.25519     0.00000    -3.05517     0.00000
  in kB      -1.06306     2.00981     2.35723     0.00000    -3.19341     0.00000
  external pressure =        1.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1532.82
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-53.402168633 59.820926802     0.000000000  0.000000000  0.016716558

  length of vectors
     4.018630062  6.376181981 80.189368985     0.248841019  0.210234001  0.016716558


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.296E-14 0.909E+02 -.110E+04   -.647E-14 -.946E+02 0.110E+04   -.805E-18 0.320E+01 -.261E+01   -.582E-13 0.662E-02 -.541E+00
   0.504E-13 0.896E+02 -.334E+03   -.579E-14 -.933E+02 0.340E+03   0.695E-18 0.393E+01 -.425E+01   -.807E-13 -.233E-04 -.104E+01
   0.565E-14 0.896E+02 0.512E+02   -.144E-14 -.933E+02 -.455E+02   -.169E-17 0.393E+01 -.425E+01   0.707E-13 0.190E-04 -.104E+01
   0.462E-13 0.896E+02 0.512E+02   -.695E-15 -.933E+02 -.455E+02   0.151E-17 0.393E+01 -.425E+01   0.557E-13 0.190E-04 -.104E+01
   0.190E-14 0.896E+02 -.334E+03   -.265E-14 -.933E+02 0.340E+03   -.537E-18 0.393E+01 -.425E+01   -.644E-13 -.233E-04 -.104E+01
   0.828E-15 0.896E+02 -.720E+03   -.442E-14 -.933E+02 0.725E+03   0.771E-18 0.392E+01 -.424E+01   0.805E-14 0.133E-02 -.103E+01
   0.562E-13 0.909E+02 -.110E+04   -.202E-14 -.946E+02 0.110E+04   -.271E-18 0.320E+01 -.261E+01   -.743E-13 0.662E-02 -.541E+00
   0.116E-14 0.896E+02 0.437E+03   -.559E-14 -.933E+02 -.431E+03   0.405E-18 0.393E+01 -.425E+01   0.875E-13 0.193E-02 -.104E+01
   0.428E-13 0.896E+02 -.720E+03   -.186E-14 -.933E+02 0.725E+03   0.240E-18 0.392E+01 -.424E+01   -.873E-14 0.133E-02 -.103E+01
   0.223E-14 0.890E+02 0.821E+03   0.166E-15 -.931E+02 -.814E+03   -.556E-18 0.334E+01 -.428E+01   0.309E-13 0.187E+00 -.771E+00
   0.411E-13 0.890E+02 0.821E+03   -.801E-14 -.931E+02 -.814E+03   0.346E-18 0.334E+01 -.428E+01   0.126E-13 0.187E+00 -.771E+00
   0.479E-13 0.896E+02 0.437E+03   -.854E-15 -.933E+02 -.431E+03   -.823E-18 0.393E+01 -.425E+01   0.726E-13 0.193E-02 -.104E+01
   0.347E-15 0.219E+02 -.108E+03   0.818E-15 -.257E+02 0.112E+03   -.101E-18 0.402E+01 -.445E+01   -.358E-13 0.139E-04 -.260E+00
   0.596E-14 0.219E+02 -.204E+03   0.183E-14 -.257E+02 0.209E+03   -.125E-19 0.402E+01 -.445E+01   0.115E-14 0.478E-02 -.253E+00
   0.733E-14 0.219E+02 -.108E+03   0.104E-14 -.257E+02 0.112E+03   0.844E-19 0.402E+01 -.445E+01   -.389E-13 0.139E-04 -.260E+00
   0.453E-15 0.219E+02 -.115E+02   -.351E-15 -.257E+02 0.160E+02   -.125E-19 0.402E+01 -.445E+01   0.350E-13 0.498E-05 -.260E+00
   0.799E-15 0.283E+02 -.299E+03   -.843E-15 -.318E+02 0.303E+03   0.108E-18 0.398E+01 -.439E+01   -.130E-13 -.149E-01 -.698E-01
   -.230E-15 0.218E+02 0.181E+03   0.597E-16 -.257E+02 -.177E+03   0.345E-19 0.402E+01 -.445E+01   0.161E-13 0.289E-01 -.240E+00
   0.463E-14 0.219E+02 -.115E+02   0.165E-15 -.257E+02 0.160E+02   -.347E-20 0.402E+01 -.445E+01   0.321E-13 0.498E-05 -.260E+00
   0.471E-15 0.219E+02 0.848E+02   -.224E-16 -.257E+02 -.803E+02   -.936E-19 0.402E+01 -.445E+01   0.374E-14 0.266E-03 -.260E+00
   0.603E-14 0.218E+02 0.181E+03   0.171E-15 -.257E+02 -.177E+03   -.368E-19 0.402E+01 -.445E+01   0.126E-13 0.289E-01 -.240E+00
   0.660E-14 0.283E+02 -.299E+03   -.615E-16 -.318E+02 0.303E+03   0.773E-19 0.398E+01 -.439E+01   -.152E-13 -.149E-01 -.698E-01
   0.656E-15 0.219E+02 -.204E+03   0.530E-15 -.257E+02 0.209E+03   0.538E-19 0.402E+01 -.445E+01   0.434E-14 0.478E-02 -.253E+00
   0.415E-14 0.219E+02 0.848E+02   -.211E-15 -.257E+02 -.803E+02   -.769E-19 0.402E+01 -.445E+01   0.101E-14 0.266E-03 -.260E+00
   0.598E-15 -.932E+02 -.538E+03   -.150E-14 0.119E+03 0.511E+03   -.684E-18 -.253E+02 0.291E+02   -.133E-12 0.405E-03 -.130E+01
   0.779E-13 -.932E+02 -.538E+03   -.323E-15 0.119E+03 0.511E+03   -.168E-17 -.253E+02 0.291E+02   -.161E-12 0.405E-03 -.130E+01
   0.713E-13 -.932E+02 0.425E+03   -.557E-14 0.119E+03 -.452E+03   -.186E-17 -.253E+02 0.291E+02   -.573E-13 -.264E-04 -.130E+01
   -.173E-14 -.932E+02 -.566E+02   -.554E-14 0.119E+03 0.295E+02   -.598E-18 -.253E+02 0.291E+02   0.182E-12 -.501E-05 -.130E+01
   0.522E-16 -.932E+02 -.102E+04   -.567E-14 0.119E+03 0.992E+03   -.332E-17 -.249E+02 0.296E+02   0.378E-13 0.629E-01 -.995E+00
   0.726E-15 -.932E+02 0.425E+03   0.409E-14 0.119E+03 -.452E+03   -.262E-17 -.253E+02 0.291E+02   -.328E-13 -.264E-04 -.130E+01
   0.782E-13 -.931E+02 0.907E+03   -.480E-14 0.119E+03 -.934E+03   0.351E-18 -.253E+02 0.291E+02   0.637E-13 0.119E-02 -.128E+01
   0.577E-15 -.931E+02 0.907E+03   0.437E-14 0.119E+03 -.934E+03   0.451E-18 -.253E+02 0.291E+02   0.893E-13 0.119E-02 -.128E+01
   0.688E-13 -.988E+02 0.138E+04   0.456E-14 0.126E+03 -.141E+04   -.306E-17 -.258E+02 0.319E+02   -.103E-12 -.289E-01 -.161E-01
   0.591E-14 -.988E+02 0.138E+04   0.111E-13 0.126E+03 -.141E+04   -.252E-17 -.258E+02 0.319E+02   -.771E-13 -.289E-01 -.161E-01
   0.603E-13 -.932E+02 -.566E+02   0.591E-14 0.119E+03 0.295E+02   0.942E-18 -.253E+02 0.291E+02   0.155E-12 -.501E-05 -.130E+01
   0.804E-13 -.932E+02 -.102E+04   -.297E-14 0.119E+03 0.992E+03   -.235E-17 -.249E+02 0.296E+02   0.784E-14 0.629E-01 -.995E+00
 -----------------------------------------------------------------------------------------------
   0.774E-12 0.223E+03 -.218E+03   -.328E-13 -.284E-13 0.125E-11   -.176E-16 -.211E+03 0.255E+03   0.256E-13 0.503E+00 -.260E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -34.82066     39.00599         0.000000     -0.873034      0.722487
      2.00932    -25.97702     32.67066         0.000000     -0.070601      0.159892
      0.00000    -26.33734     29.50299         0.000000     -0.070523      0.160447
      2.00932    -23.14924     29.50299        -0.000000     -0.070523      0.160447
      0.00000    -29.16511     32.67066         0.000000     -0.070601      0.159892
      0.00000    -31.99289     35.83832         0.000000     -0.075532      0.162699
      2.00932    -31.63257     39.00599         0.000000     -0.873034      0.722487
      0.00000    -23.50956     26.33533        -0.000000     -0.075884      0.165249
      2.00932    -28.80479     35.83832         0.000000     -0.075532      0.162699
      0.00000    -20.68178     23.16766        -0.000000     -0.968710      1.134193
      2.00932    -17.49369     23.16766         0.000000     -0.968710      1.134193
      2.00932    -20.32147     26.33533         0.000000     -0.075884      0.165249
      0.00000    -29.89261     33.48560         0.000000     -0.084276     -0.493082
      2.00932    -29.53229     36.65326        -0.000000     -0.080508     -0.487558
      2.00932    -26.70452     33.48560         0.000000     -0.084276     -0.493082
      0.00000    -27.06483     30.31793        -0.000000     -0.084366     -0.492947
      0.00000    -35.54816     39.82093        -0.000000      0.149585     -0.549981
      0.00000    -21.40928     23.98261        -0.000000     -0.132183     -0.503828
      2.00932    -23.87674     30.31793        -0.000000     -0.084366     -0.492947
      0.00000    -24.23706     27.15027         0.000000     -0.084309     -0.491890
      2.00932    -18.22119     23.98261         0.000000     -0.132183     -0.503828
      2.00932    -32.36007     39.82093         0.000000      0.149585     -0.549981
      0.00000    -32.72038     36.65326        -0.000000     -0.080508     -0.487558
      2.00932    -21.04897     27.15027         0.000000     -0.084309     -0.491890
      0.00000    -31.22043     34.97302         0.000000      0.158358      0.331658
      2.00932    -28.03234     34.97302        -0.000000      0.158358      0.331658
      2.00932    -22.37679     28.63770        -0.000000      0.156804      0.333290
      0.00000    -28.39266     31.80536        -0.000000      0.156762      0.332736
      0.00000    -34.04821     38.14069         0.000000      0.648352     -0.004795
      0.00000    -25.56488     28.63770        -0.000000      0.156804      0.333290
      2.00932    -19.54902     25.47003        -0.000000      0.160260      0.332325
      0.00000    -22.73711     25.47003         0.000000      0.160260      0.332325
      2.00932    -16.72124     22.30237         0.000000      1.169807     -0.810896
      0.00000    -19.90933     22.30237        -0.000000      1.169807     -0.810896
      2.00932    -25.20457     31.80536        -0.000000      0.156762      0.332736
      2.00932    -30.86012     38.14069         0.000000      0.648352     -0.004795
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     11.864477     10.609006


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.84399702 eV

  energy  without entropy=     -238.84399702  energy(sigma->0) =     -238.84399702
 


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


    POTLOK:  cpu time      0.7383: real time      0.7458


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


 writing wavefunctions
     LOOP+:  cpu time   1508.4021: real time   1520.6866
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -4.949200;  120.000000 electrons
         Band energy:-0.153081E+04;  BLOECHL correction:   -0.006922

 total amount of memory used by VASP MPI-rank0   287641. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54162. kBytes
   fftplans  :      49478. kBytes
   grid      :      86087. kBytes
   one-center:         27. kBytes
   wavefun   :      67887. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1556.362
                            User time (sec):     1490.298
                          System time (sec):       66.064
                         Elapsed time (sec):     1569.724
  
                   Maximum memory used (kb):      738212.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       551002
                          Major page faults:          117
                 Voluntary context switches:         1417
