 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:31:57
 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  0.567-  15 1.09  19 1.16
   2  0.500  0.500  0.463-  14 1.09  21 1.16
   3  0.500  0.500  0.547-  11 1.09  17 1.16
   4  0.000  0.000  0.484-   9 1.09  20 1.16
   5  0.000  0.000  0.526-  12 1.09  23 1.16
   6  0.000  0.000  0.443-  10 1.09  22 1.16
   7  0.500  0.500  0.505-  16 1.09  18 1.16
   8  0.500  0.500  0.588-  13 1.09  24 1.16
   9  0.000  0.000  0.495-   4 1.09
  10  0.000  0.000  0.453-   6 1.09
  11  0.500  0.500  0.557-   3 1.09
  12  0.000  0.000  0.537-   5 1.09
  13  0.500  0.500  0.599-   8 1.09
  14  0.500  0.500  0.474-   2 1.09
  15  0.000  0.000  0.578-   1 1.09
  16  0.500  0.500  0.516-   7 1.09
  17  0.500  0.500  0.535-   3 1.16
  18  0.500  0.500  0.494-   7 1.16
  19  0.000  0.000  0.556-   1 1.16
  20  0.000  0.000  0.473-   4 1.16
  21  0.500  0.500  0.452-   2 1.16
  22  0.000  0.000  0.431-   6 1.16
  23  0.000  0.000  0.514-   5 1.16
  24  0.500  0.500  0.577-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     5.1256414648
 COS(beta)  =    -0.0287833829
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.4360601319,  49.8713142027)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    1950.7940

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  length of vectors
     4.018630062  9.733803303102.055480981     0.248841019  0.210234001  0.020051607

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.567460168
     0.500000000  0.500000000  0.463442652
     0.500000000  0.500000000  0.546656665
     0.000000000  1.000000000  0.484246155
     0.000000000  1.000000000  0.525853161
     0.000000000  1.000000000  0.442639149
     0.500000000  0.500000000  0.505049658
     0.500000000  0.500000000  0.588263671
     0.000000000  1.000000000  0.494950342
     0.000000000  1.000000000  0.453343335
     0.500000000  0.500000000  0.557360851
     0.000000000  1.000000000  0.536557348
     0.500000000  0.500000000  0.598967857
     0.500000000  0.500000000  0.474146839
     0.000000000  1.000000000  0.578164354
     0.500000000  0.500000000  0.515753845
     0.500000000  0.500000000  0.535291055
     0.500000000  0.500000000  0.493684049
     0.000000000  1.000000000  0.556094558
     0.000000000  1.000000000  0.472880546
     0.500000000  0.500000000  0.452077043
     0.000000000  1.000000000  0.431273540
     0.000000000  1.000000000  0.514487552
     0.500000000  0.500000000  0.576898061

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24

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

 
 
 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  0.020546953  0.036684549     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.020051607     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.020051607

  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  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   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=  24420
   dimension x,y,z NGX =    40 NGY =   96 NGZ = 1000
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 2000
   support grid    NGXF=    80 NGYF=  192 NGZF= 2000
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 16.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 32.58 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 23.81249.64*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-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 =      80.0000    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 =  0.45E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      81.28       548.53
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.564548  1.066841  4.336376  0.318715
  Thomas-Fermi vector in A             =   1.602155
 
 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           16
 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 :     1950.79
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  length of vectors
     4.018630062  9.733803303102.055480981     0.248841019  0.210234001  0.020051607


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1950.79
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  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  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       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  0.56746017
   0.50000000  0.50000000  0.46344265
   0.50000000  0.50000000  0.54665666
   0.00000000  0.00000000  0.48424616
   0.00000000  0.00000000  0.52585316
   0.00000000  0.00000000  0.44263915
   0.50000000  0.50000000  0.50504966
   0.50000000  0.50000000  0.58826367
   0.00000000  0.00000000  0.49495034
   0.00000000  0.00000000  0.45334334
   0.50000000  0.50000000  0.55736085
   0.00000000  0.00000000  0.53655735
   0.50000000  0.50000000  0.59896786
   0.50000000  0.50000000  0.47414684
   0.00000000  0.00000000  0.57816435
   0.50000000  0.50000000  0.51575384
   0.50000000  0.50000000  0.53529106
   0.50000000  0.50000000  0.49368405
   0.00000000  0.00000000  0.55609456
   0.00000000  0.00000000  0.47288055
   0.50000000  0.50000000  0.45207704
   0.00000000  0.00000000  0.43127354
   0.00000000  0.00000000  0.51448755
   0.50000000  0.50000000  0.57689806
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-50.52681781 28.29998432
   2.00931503-36.39816643 23.11249412
   2.00931503-43.80756621 27.26248628
   0.00000000-43.11741802 24.14999216
   0.00000000-46.82211792 26.22498824
   0.00000000-39.41271813 22.07499608
   2.00931503-40.10286632 25.18749020
   2.00931503-47.51226611 29.33748236
   0.00000000-44.07052189 24.68382400
   0.00000000-40.36582199 22.60882792
   2.00931503-44.76067007 27.79631812
   0.00000000-47.77522178 26.75882008
   2.00931503-48.46536997 29.87131420
   2.00931503-37.35127029 23.64632596
   0.00000000-51.47992167 28.83381616
   2.00931503-41.05597018 25.72132204
   2.00931503-42.79556905 26.69566840
   2.00931503-39.09086916 24.62067232
   0.00000000-49.51482065 27.73316644
   0.00000000-42.10542086 23.58317428
   2.00931503-35.38616927 22.54567624
   0.00000000-38.40072097 21.50817820
   0.00000000-45.81012076 25.65817036
   2.00931503-46.50026894 28.77066448
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  119513
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  119562
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  119704
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  119529
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  119533
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  119692
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  119613
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  119505
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  119707

 maximum and minimum number of plane-waves per node :     29967    29856

 maximum number of plane-waves:    119707
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  249
   IXMIN=  -10   IYMIN=  -24   IZMIN= -249


 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   407609. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      63292. kBytes
   fftplans  :      92408. kBytes
   grid      :     161387. kBytes
   one-center:         18. kBytes
   wavefun   :      60504. kBytes
 
     INWAV:  cpu time      3.0393: real time      3.0590
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =499
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 445607 points

 initial charge density was supplied:
 number of electron      80.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1702 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.142
 Maximum number of real-space cells 8x 6x 1
 Maximum number of reciprocal cells 1x 2x19

    FEWALD:  cpu time      0.0021: real time      0.0021


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




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


    POTLOK:  cpu time      1.4337: real time      1.4418
    SETDIJ:  cpu time      0.0066: real time      0.0068
     EDDAV:  cpu time     18.8277: real time     18.9793
 BZINTS: Fermi energy:   -5.890690;   80.000000 electrons
         Band energy:-0.107119E+04;  BLOECHL correction:   -0.001065
       DOS:  cpu time      0.0067: real time      0.0068
    CHARGE:  cpu time      1.9222: real time      1.9349
    MIXING:  cpu time      0.0538: real time      0.0544
    --------------------------------------------
      LOOP:  cpu time     22.2508: real time     22.4241

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1577863E+03  (-0.4533825E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364620     -0.764321 electrons x Angstroem
 Tr[quadrupol]      -977.926293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199828 eV
 added-field ion interaction         12.839041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17105E-01    rms(broyden)= 0.17105E-01
  rms(prec ) = 0.20044E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24562848
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.19544159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57388184
  PAW double counting   =      7193.00892056    -7209.54587589
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.19352632
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78628794 eV

  energy without entropy =     -157.78628794  energy(sigma->0) =     -157.78628794


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




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


    POTLOK:  cpu time      1.4230: real time      1.4310
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     18.4619: real time     18.5988
 BZINTS: Fermi energy:   -5.980525;   80.000000 electrons
         Band energy:-0.107179E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8933: real time      1.9048
    MIXING:  cpu time      0.0465: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time     21.8307: real time     21.9873

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.7121884E-02  (-0.3465092E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3311322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318720     -0.738613 electrons x Angstroem
 Tr[quadrupol]      -977.377971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186612 eV
 added-field ion interaction         12.407187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27733E-01    rms(broyden)= 0.27732E-01
  rms(prec ) = 0.31704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3793
  0.3793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.82699074
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.15850276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.54575069
  PAW double counting   =      7191.13722749    -7207.67056792
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.79443305
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79340982 eV

  energy without entropy =     -157.79340982  energy(sigma->0) =     -157.79340982


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




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


    POTLOK:  cpu time      1.4053: real time      1.4139
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     18.2913: real time     18.4272
 BZINTS: Fermi energy:   -5.923150;   80.000000 electrons
         Band energy:-0.107122E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8813: real time      1.8928
    MIXING:  cpu time      0.0507: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time     21.6345: real time     21.7909

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.3868003E-02  (-0.1277650E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3304121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.329387     -0.744588 electrons x Angstroem
 Tr[quadrupol]      -977.550110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189643 eV
 added-field ion interaction         12.507554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22712E-01    rms(broyden)= 0.22712E-01
  rms(prec ) = 0.27076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316  0.6316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.92432643
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.84736171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56937578
  PAW double counting   =      7192.57103290    -7209.10741780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.21962242
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78954182 eV

  energy without entropy =     -157.78954182  energy(sigma->0) =     -157.78954182


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




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


    POTLOK:  cpu time      1.3948: real time      1.4159
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     19.7866: real time     19.9415
 BZINTS: Fermi energy:   -5.879774;   80.000000 electrons
         Band energy:-0.107086E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8820: real time      1.8935
    MIXING:  cpu time      0.0496: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     23.1198: real time     23.3074

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.2591832E-02  (-0.1031648E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.339656     -0.750339 electrons x Angstroem
 Tr[quadrupol]      -977.713121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192584 eV
 added-field ion interaction         12.604165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18609E-01    rms(broyden)= 0.18609E-01
  rms(prec ) = 0.23423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.4785  0.6534  0.6534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.01799626
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.30811736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58102076
  PAW double counting   =      7193.35804382    -7209.89562147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.86039699
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78694998 eV

  energy without entropy =     -157.78694998  energy(sigma->0) =     -157.78694998


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




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


    POTLOK:  cpu time      1.4066: real time      1.4142
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     19.6232: real time     19.7882
 BZINTS: Fermi energy:   -5.883012;   80.000000 electrons
         Band energy:-0.107090E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8747: real time      1.8861
    MIXING:  cpu time      0.0477: real time      0.0479
    --------------------------------------------
      LOOP:  cpu time     22.9582: real time     23.1424

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5783466E-04  (-0.1331930E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3298585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.341051     -0.751120 electrons x Angstroem
 Tr[quadrupol]      -977.735888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192985 eV
 added-field ion interaction         12.617289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19567E-01    rms(broyden)= 0.19567E-01
  rms(prec ) = 0.24226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6011
  0.7582  0.7582  0.4440  0.4440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.03071947
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.28023021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57726135
  PAW double counting   =      7193.23890899    -7209.77584143
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.89795099
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78700782 eV

  energy without entropy =     -157.78700782  energy(sigma->0) =     -157.78700782


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




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


    POTLOK:  cpu time      1.4028: real time      1.4115
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     19.7792: real time     19.9352
 BZINTS: Fermi energy:   -5.879013;   80.000000 electrons
         Band energy:-0.107095E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8736: real time      1.8864
    MIXING:  cpu time      0.0523: real time      0.0526
    --------------------------------------------
      LOOP:  cpu time     23.1142: real time     23.2921

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4846717E-03  (-0.7624179E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3298723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.338155     -0.749499 electrons x Angstroem
 Tr[quadrupol]      -977.689280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192153 eV
 added-field ion interaction         12.590048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19740E-01    rms(broyden)= 0.19740E-01
  rms(prec ) = 0.24395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  1.1207  1.1207  0.5919  0.5919  0.5313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.00431035
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.20077159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57679630
  PAW double counting   =      7193.15683055    -7209.69381376
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.95096933
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78749249 eV

  energy without entropy =     -157.78749249  energy(sigma->0) =     -157.78749249


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




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


    POTLOK:  cpu time      1.4065: real time      1.4141
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     19.3074: real time     19.4526
 BZINTS: Fermi energy:   -5.870481;   80.000000 electrons
         Band energy:-0.107111E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8652: real time      1.8865
    MIXING:  cpu time      0.0509: real time      0.0512
    --------------------------------------------
      LOOP:  cpu time     22.6364: real time     22.8109

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1511569E-02  (-0.5278369E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3299683 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.328858     -0.744291 electrons x Angstroem
 Tr[quadrupol]      -977.538151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189492 eV
 added-field ion interaction         12.502575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20060E-01    rms(broyden)= 0.20060E-01
  rms(prec ) = 0.24740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8809
  1.4158  1.4158  0.6975  0.6975  0.5293  0.5293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.91949804
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.95652026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57572164
  PAW double counting   =      7193.06013278    -7209.59725571
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.11070554
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78900406 eV

  energy without entropy =     -157.78900406  energy(sigma->0) =     -157.78900406


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




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


    POTLOK:  cpu time      1.4040: real time      1.4133
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.5876: real time     18.7460
 BZINTS: Fermi energy:   -5.876769;   80.000000 electrons
         Band energy:-0.107109E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8755: real time      1.8874
    MIXING:  cpu time      0.0500: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time     21.9229: real time     22.1028

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.2526996E-03  (-0.1107856E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3299150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.330510     -0.745216 electrons x Angstroem
 Tr[quadrupol]      -977.565794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189963 eV
 added-field ion interaction         12.518118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20086E-01    rms(broyden)= 0.20086E-01
  rms(prec ) = 0.24755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  1.4337  1.4337  0.6952  0.6952  0.5188  0.5188  0.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.93456960
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.99643833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57578696
  PAW double counting   =      7193.04903300    -7209.58610196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.08572562
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78875136 eV

  energy without entropy =     -157.78875136  energy(sigma->0) =     -157.78875136


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




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


    POTLOK:  cpu time      1.4028: real time      1.4104
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     16.3027: real time     16.4288
 BZINTS: Fermi energy:   -5.881356;   80.000000 electrons
         Band energy:-0.107106E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      1.8758: real time      1.8879
    MIXING:  cpu time      0.0543: real time      0.0547
    --------------------------------------------
      LOOP:  cpu time     19.6416: real time     19.7878

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.2733227E-03  (-0.1823621E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3299227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.332375     -0.746261 electrons x Angstroem
 Tr[quadrupol]      -977.597806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190496 eV
 added-field ion interaction         12.535659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20084E-01    rms(broyden)= 0.20084E-01
  rms(prec ) = 0.24741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1183
  2.1963  2.1963  1.0190  1.0190  0.6958  0.6958  0.5622  0.5622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.95157854
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.03565433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57551646
  PAW double counting   =      7192.99434295    -7209.53124324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.06314340
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78847804 eV

  energy without entropy =     -157.78847804  energy(sigma->0) =     -157.78847804


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




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


    POTLOK:  cpu time      1.4029: real time      1.4110
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     19.2704: real time     19.4277
 BZINTS: Fermi energy:   -5.869462;   80.000000 electrons
         Band energy:-0.107087E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8751: real time      1.8865
    MIXING:  cpu time      0.0512: real time      0.0517
    --------------------------------------------
      LOOP:  cpu time     22.6056: real time     22.7830

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1935212E-02  (-0.8765012E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345118     -0.753399 electrons x Angstroem
 Tr[quadrupol]      -977.824614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194158 eV
 added-field ion interaction         12.655559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19554E-01    rms(broyden)= 0.19554E-01
  rms(prec ) = 0.24204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2446
  2.9218  2.9218  1.1182  1.1182  0.7448  0.7448  0.5658  0.5328  0.5328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.06781648
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.34022772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57601826
  PAW double counting   =      7192.63252214    -7209.16874304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.87405395
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78654283 eV

  energy without entropy =     -157.78654283  energy(sigma->0) =     -157.78654283


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




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


    POTLOK:  cpu time      1.3876: real time      1.3951
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     19.7902: real time     19.9580
 BZINTS: Fermi energy:   -5.868176;   80.000000 electrons
         Band energy:-0.107050E+04;  BLOECHL correction:   -0.008285
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      1.9132: real time      1.9264
    MIXING:  cpu time      0.0564: real time      0.0594
    --------------------------------------------
      LOOP:  cpu time     23.1568: real time     23.3482

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1463116E-01  (-0.3856569E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.371446     -0.768145 electrons x Angstroem
 Tr[quadrupol]      -978.303551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201832 eV
 added-field ion interaction         12.903263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74226E-01    rms(broyden)= 0.74224E-01
  rms(prec ) = 0.91191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1081
  2.7252  2.7252  1.0598  1.0598  0.7012  0.7012  0.6700  0.6700  0.6180  0.1510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.30784637
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.97005137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57702809
  PAW double counting   =      7192.06409452    -7208.59914098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.50107560
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80117399 eV

  energy without entropy =     -157.80117399  energy(sigma->0) =     -157.80117399


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




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


    POTLOK:  cpu time      1.4034: real time      1.4116
    SETDIJ:  cpu time      0.2703: real time      0.2716
     EDDAV:  cpu time     18.1008: real time     18.2602
 BZINTS: Fermi energy:   -5.859674;   80.000000 electrons
         Band energy:-0.107023E+04;  BLOECHL correction:   -0.008091
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      1.9245: real time      1.9362
    MIXING:  cpu time      0.0560: real time      0.0563
    --------------------------------------------
      LOOP:  cpu time     21.7605: real time     21.9414

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1890980E-02  (-0.5059538E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369162     -0.766865 electrons x Angstroem
 Tr[quadrupol]      -978.340638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201161 eV
 added-field ion interaction         12.881771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74936E-01    rms(broyden)= 0.74935E-01
  rms(prec ) = 0.91864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0147
  2.7406  2.7406  1.0619  1.0619  0.7007  0.7007  0.6658  0.6658  0.6235  0.1707
  0.0293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.28702582
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.22860544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57938354
  PAW double counting   =      7192.50355213    -7209.03891510
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.22563091
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80306497 eV

  energy without entropy =     -157.80306497  energy(sigma->0) =     -157.80306497


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




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


    POTLOK:  cpu time      1.3982: real time      1.4055
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     17.6174: real time     17.7528
 BZINTS: Fermi energy:   -5.852595;   80.000000 electrons
         Band energy:-0.107041E+04;  BLOECHL correction:   -0.007019
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.9170: real time      1.9289
    MIXING:  cpu time      0.0586: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time     21.0012: real time     21.1560

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.8981843E-02  (-0.5806909E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.380897     -0.773438 electrons x Angstroem
 Tr[quadrupol]      -978.438126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204624 eV
 added-field ion interaction         12.992186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75377E-01    rms(broyden)= 0.75377E-01
  rms(prec ) = 0.92235E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9509
  2.7444  2.7444  1.0619  1.0619  0.6993  0.6993  0.6679  0.6679  0.6221  0.1514
  0.1514  0.1384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.39397722
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43821.16154259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57861793
  PAW double counting   =      7192.24894147    -7208.78384992
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.40831593
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81204681 eV

  energy without entropy =     -157.81204681  energy(sigma->0) =     -157.81204681


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




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


    POTLOK:  cpu time      1.3939: real time      1.4010
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     17.7655: real time     17.9066
 BZINTS: Fermi energy:   -5.865013;   80.000000 electrons
         Band energy:-0.107068E+04;  BLOECHL correction:   -0.007894
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9166: real time      1.9286
    MIXING:  cpu time      0.0608: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time     21.1468: real time     21.3074

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7606497E-02  (-0.3366610E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.376835     -0.771163 electrons x Angstroem
 Tr[quadrupol]      -978.298903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203422 eV
 added-field ion interaction         12.953962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74700E-01    rms(broyden)= 0.74700E-01
  rms(prec ) = 0.91630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0033
  2.5038  2.5038  1.2621  1.0147  1.0147  0.7694  0.7694  0.5904  0.5904  0.5755
  0.5633  0.5633  0.3226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.35695538
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.83997932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57814729
  PAW double counting   =      7192.32703369    -7208.86220243
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.68451992
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80444031 eV

  energy without entropy =     -157.80444031  energy(sigma->0) =     -157.80444031


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




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


    POTLOK:  cpu time      1.4051: real time      1.4128
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     18.6257: real time     18.7655
 BZINTS: Fermi energy:   -5.886597;   80.000000 electrons
         Band energy:-0.107119E+04;  BLOECHL correction:   -0.001156
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      1.9011: real time      1.9152
    MIXING:  cpu time      0.0650: real time      0.0654
    --------------------------------------------
      LOOP:  cpu time     22.0064: real time     22.1686

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1804205E-01  (-0.8367644E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367276     -0.765809 electrons x Angstroem
 Tr[quadrupol]      -978.007806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200607 eV
 added-field ion interaction         12.864033 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17122E-01    rms(broyden)= 0.17120E-01
  rms(prec ) = 0.20044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9429
  2.4679  2.4679  1.3960  1.0123  1.0123  0.7705  0.7705  0.5993  0.5993  0.5806
  0.5670  0.5670  0.3211  0.0690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26984148
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.23067715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57733816
  PAW double counting   =      7192.65581854    -7209.19164113
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.18720314
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78639826 eV

  energy without entropy =     -157.78639826  energy(sigma->0) =     -157.78639826


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




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


    POTLOK:  cpu time      1.4057: real time      1.4158
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     19.1065: real time     19.2494
 BZINTS: Fermi energy:   -5.897445;   80.000000 electrons
         Band energy:-0.107165E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      1.8800: real time      1.8922
    MIXING:  cpu time      0.0647: real time      0.0650
    --------------------------------------------
      LOOP:  cpu time     22.4628: real time     22.6285

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.2328585E-02  (-0.3971670E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367137     -0.765731 electrons x Angstroem
 Tr[quadrupol]      -977.881056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200566 eV
 added-field ion interaction         12.862718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19748E-01    rms(broyden)= 0.19746E-01
  rms(prec ) = 0.24414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0394
  2.7208  2.7208  1.5126  1.5126  1.0896  1.0896  0.6952  0.6447  0.6447  0.5980
  0.5980  0.5897  0.5897  0.3143  0.2708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26856768
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.76741799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57727789
  PAW double counting   =      7192.76951241    -7209.30529107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.64684359
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78406968 eV

  energy without entropy =     -157.78406968  energy(sigma->0) =     -157.78406968


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




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


    POTLOK:  cpu time      1.4137: real time      1.4209
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     18.2886: real time     18.4344
 BZINTS: Fermi energy:   -5.890075;   80.000000 electrons
         Band energy:-0.107211E+04;  BLOECHL correction:   -0.007764
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9141: real time      1.9266
    MIXING:  cpu time      0.0695: real time      0.0699
    --------------------------------------------
      LOOP:  cpu time     21.6955: real time     21.8615

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2098403E-01  (-0.1253458E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.390442     -0.778784 electrons x Angstroem
 Tr[quadrupol]      -978.077403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207462 eV
 added-field ion interaction         13.081984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72659E-01    rms(broyden)= 0.72658E-01
  rms(prec ) = 0.89679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9585
  2.5646  2.5646  1.4049  1.4049  1.1112  1.1112  0.6786  0.6786  0.7431  0.6111
  0.6111  0.5191  0.5191  0.2996  0.2996  0.2145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.48093751
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.54011205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57567316
  PAW double counting   =      7192.30095851    -7208.83569256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.10694328
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80505371 eV

  energy without entropy =     -157.80505371  energy(sigma->0) =     -157.80505371


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




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


    POTLOK:  cpu time      1.4108: real time      1.4192
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     19.5818: real time     19.7651
 BZINTS: Fermi energy:   -5.884695;   80.000000 electrons
         Band energy:-0.107219E+04;  BLOECHL correction:   -0.007137
       DOS:  cpu time      0.0059: real time      0.0061
    CHARGE:  cpu time      1.9181: real time      1.9376
    MIXING:  cpu time      0.0686: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time     22.9890: real time     23.2007

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.6077703E-02  (-0.3123963E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100773 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.397175     -0.782556 electrons x Angstroem
 Tr[quadrupol]      -978.165701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209477 eV
 added-field ion interaction         13.145338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73086E-01    rms(broyden)= 0.73086E-01
  rms(prec ) = 0.90045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0892
  3.3618  3.3618  1.6036  1.6036  1.0246  1.0246  1.0977  0.7132  0.7132  0.7378
  0.7378  0.5854  0.5854  0.3705  0.3705  0.3128  0.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.54227718
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.52516246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57587560
  PAW double counting   =      7192.15352487    -7208.68780314
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.18996845
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81113141 eV

  energy without entropy =     -157.81113141  energy(sigma->0) =     -157.81113141


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




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


    POTLOK:  cpu time      1.4056: real time      1.4135
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     18.4642: real time     18.6045
 BZINTS: Fermi energy:   -5.867353;   80.000000 electrons
         Band energy:-0.107157E+04;  BLOECHL correction:   -0.007004
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.9163: real time      1.9274
    MIXING:  cpu time      0.0752: real time      0.0756
    --------------------------------------------
      LOOP:  cpu time     21.8707: real time     22.0305

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1018179E-01  (-0.2397412E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.399396     -0.783799 electrons x Angstroem
 Tr[quadrupol]      -978.330622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210143 eV
 added-field ion interaction         13.166234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73205E-01    rms(broyden)= 0.73205E-01
  rms(prec ) = 0.89939E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1207
  3.8325  3.8325  1.6937  1.6937  1.0237  1.0237  1.0812  0.7824  0.7824  0.7841
  0.7841  0.5845  0.5845  0.3971  0.3971  0.3114  0.2917  0.2917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.56250586
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.17744941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57545443
  PAW double counting   =      7191.99467652    -7208.52844644
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.56817917
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.82131320 eV

  energy without entropy =     -157.82131320  energy(sigma->0) =     -157.82131320


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




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


    POTLOK:  cpu time      1.4050: real time      1.4129
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     18.6046: real time     18.7414
 BZINTS: Fermi energy:   -5.874771;   80.000000 electrons
         Band energy:-0.107135E+04;  BLOECHL correction:   -0.007079
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      1.9196: real time      1.9314
    MIXING:  cpu time      0.0771: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time     22.0156: real time     22.1726

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.9986989E-02  (-0.1608119E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099891 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388262     -0.777563 electrons x Angstroem
 Tr[quadrupol]      -978.143994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206812 eV
 added-field ion interaction         13.061479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73187E-01    rms(broyden)= 0.73187E-01
  rms(prec ) = 0.90249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0902
  3.3804  3.3804  1.5839  1.5839  1.4832  1.0587  1.0587  1.1086  0.7334  0.7334
  0.7942  0.7942  0.5728  0.5728  0.5034  0.3792  0.3792  0.3069  0.3069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46108206
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.28670656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57372747
  PAW double counting   =      7192.23604717    -7208.77013375
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.34546760
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81132621 eV

  energy without entropy =     -157.81132621  energy(sigma->0) =     -157.81132621


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




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


    POTLOK:  cpu time      1.4070: real time      1.4154
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     18.4777: real time     18.6174
 BZINTS: Fermi energy:   -5.874782;   80.000000 electrons
         Band energy:-0.107135E+04;  BLOECHL correction:   -0.007075
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      1.9181: real time      1.9302
    MIXING:  cpu time      0.0822: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time     21.8942: real time     22.0549

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.3230601E-04  (-0.8611694E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388306     -0.777588 electrons x Angstroem
 Tr[quadrupol]      -978.146160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206826 eV
 added-field ion interaction         13.061895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73109E-01    rms(broyden)= 0.73109E-01
  rms(prec ) = 0.90179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0513
  3.3256  3.3256  1.7747  1.5902  1.5902  1.0585  1.0585  1.1067  0.7392  0.7392
  0.8003  0.8003  0.5684  0.5684  0.5086  0.3805  0.3805  0.3065  0.3065  0.0967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46148430
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.28623214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57373993
  PAW double counting   =      7192.23612861    -7208.77021607
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.34638814
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81135852 eV

  energy without entropy =     -157.81135852  energy(sigma->0) =     -157.81135852


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




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


    POTLOK:  cpu time      1.4048: real time      1.4128
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.7933: real time     15.9128
 BZINTS: Fermi energy:   -5.875312;   80.000000 electrons
         Band energy:-0.107136E+04;  BLOECHL correction:   -0.007098
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9219: real time      1.9334
    MIXING:  cpu time      0.0833: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time     19.2126: real time     19.3521

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1973360E-03  (-0.3170435E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388210     -0.777534 electrons x Angstroem
 Tr[quadrupol]      -978.138490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206797 eV
 added-field ion interaction         13.060989 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73056E-01    rms(broyden)= 0.73056E-01
  rms(prec ) = 0.90132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0659
  3.2047  3.2047  1.5953  1.5953  1.4830  1.4830  1.0684  1.0684  1.1606  0.7289
  0.7289  0.8135  0.8135  0.5689  0.5689  0.5482  0.3759  0.3759  0.3093  0.3093
  0.3783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46060787
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.27248453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57371310
  PAW double counting   =      7192.25957470    -7208.79370362
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.35899369
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81116118 eV

  energy without entropy =     -157.81116118  energy(sigma->0) =     -157.81116118


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




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


    POTLOK:  cpu time      1.4148: real time      1.4265
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     17.2653: real time     17.4265
 BZINTS: Fermi energy:   -5.876708;   80.000000 electrons
         Band energy:-0.107141E+04;  BLOECHL correction:   -0.007119
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9169: real time      1.9283
    MIXING:  cpu time      0.0881: real time      0.0886
    --------------------------------------------
      LOOP:  cpu time     20.6945: real time     20.8794

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1565804E-03  (-0.1808260E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388407     -0.777644 electrons x Angstroem
 Tr[quadrupol]      -978.122538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206855 eV
 added-field ion interaction         13.062836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72865E-01    rms(broyden)= 0.72865E-01
  rms(prec ) = 0.89962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1008
  2.9604  2.9604  2.3115  2.3115  1.6343  1.6343  1.0711  1.0711  1.1444  0.7470
  0.7470  0.7833  0.7833  0.5233  0.5233  0.5616  0.5616  0.5272  0.3716  0.3716
  0.3088  0.3088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46239559
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.22509720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57346489
  PAW double counting   =      7192.30891518    -7208.84309798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.40771008
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81100460 eV

  energy without entropy =     -157.81100460  energy(sigma->0) =     -157.81100460


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




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


    POTLOK:  cpu time      1.4088: real time      1.4165
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     14.4420: real time     14.5620
 BZINTS: Fermi energy:   -5.877635;   80.000000 electrons
         Band energy:-0.107144E+04;  BLOECHL correction:   -0.007151
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      1.9243: real time      1.9373
    MIXING:  cpu time      0.0883: real time      0.0888
    --------------------------------------------
      LOOP:  cpu time     17.8727: real time     18.0138

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.2655660E-03  (-0.1617512E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388446     -0.777666 electrons x Angstroem
 Tr[quadrupol]      -978.111623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206867 eV
 added-field ion interaction         13.063209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72800E-01    rms(broyden)= 0.72800E-01
  rms(prec ) = 0.89902E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1202
  2.9307  2.9307  2.7814  2.7814  1.6791  1.6791  1.0691  1.0691  1.1857  0.7757
  0.7757  0.7564  0.7564  0.5823  0.5823  0.5697  0.5697  0.5316  0.3725  0.3725
  0.3089  0.3089  0.3962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46275700
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.18809153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57340427
  PAW double counting   =      7192.33253433    -7208.86674547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.44472263
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81073904 eV

  energy without entropy =     -157.81073904  energy(sigma->0) =     -157.81073904


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




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


    POTLOK:  cpu time      1.4095: real time      1.4170
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.0892: real time     16.2356
 BZINTS: Fermi energy:   -5.882392;   80.000000 electrons
         Band energy:-0.107179E+04;  BLOECHL correction:   -0.006992
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      1.9125: real time      1.9267
    MIXING:  cpu time      0.0954: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time     19.5157: real time     19.6845

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1478263E-02  (-0.1077447E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.392241     -0.779792 electrons x Angstroem
 Tr[quadrupol]      -978.047730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208000 eV
 added-field ion interaction         13.098917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72459E-01    rms(broyden)= 0.72459E-01
  rms(prec ) = 0.89584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1140
  2.9389  2.9389  1.9652  1.9545  1.9545  1.7917  1.7917  1.0702  1.0702  1.2277
  0.8515  0.8515  0.6813  0.6813  0.7137  0.7137  0.5911  0.5911  0.3729  0.3729
  0.5208  0.4724  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.49733233
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.87958094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57271157
  PAW double counting   =      7192.42942028    -7208.96372016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.78850537
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81221730 eV

  energy without entropy =     -157.81221730  energy(sigma->0) =     -157.81221730


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




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


    POTLOK:  cpu time      1.6363: real time      1.6468
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time     16.5520: real time     16.7077
 BZINTS: Fermi energy:   -5.884520;   80.000000 electrons
         Band energy:-0.107188E+04;  BLOECHL correction:   -0.007078
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9220: real time      1.9339
    MIXING:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     20.2317: real time     20.4103

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.7464363E-03  (-0.5976991E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.392127     -0.779728 electrons x Angstroem
 Tr[quadrupol]      -978.019103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207965 eV
 added-field ion interaction         13.097838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72334E-01    rms(broyden)= 0.72334E-01
  rms(prec ) = 0.89468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1991
  3.7663  3.7663  3.1413  1.7325  1.7325  1.9266  1.9266  1.0694  1.0694  1.2222
  0.9003  0.9003  0.6863  0.6863  0.7367  0.7367  0.5876  0.5876  0.3730  0.3730
  0.5414  0.4481  0.4481  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.49628808
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.79102973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57264592
  PAW double counting   =      7192.47313992    -7209.00750962
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.87513043
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81147087 eV

  energy without entropy =     -157.81147087  energy(sigma->0) =     -157.81147087


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




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


    POTLOK:  cpu time      1.4082: real time      1.4155
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     13.6316: real time     13.7329
 BZINTS: Fermi energy:   -5.882388;   80.000000 electrons
         Band energy:-0.107168E+04;  BLOECHL correction:   -0.007142
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      1.9263: real time      1.9379
    MIXING:  cpu time      0.1013: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time     17.0758: real time     17.1968

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.6000006E-03  (-0.3747495E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.390306     -0.778708 electrons x Angstroem
 Tr[quadrupol]      -978.061315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207422 eV
 added-field ion interaction         13.080710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72346E-01    rms(broyden)= 0.72346E-01
  rms(prec ) = 0.89490E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2836
  4.6666  4.6666  3.7108  1.7163  1.7163  1.9605  1.9605  1.0675  1.0675  1.2558
  0.9765  0.9765  0.7028  0.7028  0.7779  0.7779  0.3730  0.3730  0.5812  0.5812
  0.5809  0.5809  0.4921  0.4921  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.47970360
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.97121069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57277324
  PAW double counting   =      7192.44146883    -7208.97579054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.67794030
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81087086 eV

  energy without entropy =     -157.81087086  energy(sigma->0) =     -157.81087086


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




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


    POTLOK:  cpu time      1.4039: real time      1.4112
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.6054: real time     15.7310
 BZINTS: Fermi energy:   -5.877662;   80.000000 electrons
         Band energy:-0.107128E+04;  BLOECHL correction:   -0.007121
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      1.9543: real time      1.9682
    MIXING:  cpu time      0.1054: real time      0.1069
    --------------------------------------------
      LOOP:  cpu time     19.0784: real time     19.2268

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4531547E-04  (-0.6137394E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.387922     -0.777373 electrons x Angstroem
 Tr[quadrupol]      -978.158717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206711 eV
 added-field ion interaction         13.058280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72249E-01    rms(broyden)= 0.72249E-01
  rms(prec ) = 0.89440E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3111
  3.9923  3.9923  3.7581  3.7581  1.7010  1.7010  1.6189  1.6189  1.0696  1.0696
  1.2705  1.0048  1.0048  0.7020  0.7020  0.8484  0.8484  0.3730  0.3730  0.5999
  0.5999  0.5954  0.5954  0.4927  0.4927  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.45798386
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.34869362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57270892
  PAW double counting   =      7192.43927436    -7208.97351287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.27880182
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81091618 eV

  energy without entropy =     -157.81091618  energy(sigma->0) =     -157.81091618


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




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


    POTLOK:  cpu time      1.4117: real time      1.4209
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     16.9368: real time     17.0765
 BZINTS: Fermi energy:   -5.890097;   80.000000 electrons
         Band energy:-0.107202E+04;  BLOECHL correction:   -0.007354
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      1.9167: real time      1.9279
    MIXING:  cpu time      0.1119: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time     20.3860: real time     20.5468

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1800098E-02  (-0.1673503E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100891 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.391303     -0.779267 electrons x Angstroem
 Tr[quadrupol]      -977.995146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207720 eV
 added-field ion interaction         13.090092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71643E-01    rms(broyden)= 0.71643E-01
  rms(prec ) = 0.88853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4504
  5.9173  5.9173  3.8776  3.8776  1.7043  1.7043  1.6598  1.6598  1.4315  1.0697
  1.0697  1.1192  1.1192  0.8410  0.8410  0.7043  0.7043  0.6204  0.6204  0.6286
  0.6286  0.3730  0.3730  0.5516  0.4899  0.4899  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.48878742
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.63232341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57209211
  PAW double counting   =      7192.50962033    -7209.04400537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.02341215
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80911608 eV

  energy without entropy =     -157.80911608  energy(sigma->0) =     -157.80911608


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




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


    POTLOK:  cpu time      1.4299: real time      1.4375
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     18.4450: real time     18.5861
 BZINTS: Fermi energy:   -5.901080;   80.000000 electrons
         Band energy:-0.107255E+04;  BLOECHL correction:   -0.007914
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9192: real time      1.9334
    MIXING:  cpu time      0.1145: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     21.9181: real time     22.0817

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.4732468E-02  (-0.1001076E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3101166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.390478     -0.778805 electrons x Angstroem
 Tr[quadrupol]      -977.841178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207473 eV
 added-field ion interaction         13.082329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71314E-01    rms(broyden)= 0.71314E-01
  rms(prec ) = 0.88517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5751
  8.2844  5.6812  4.6980  4.6980  1.7051  1.7051  1.6375  1.6375  1.4657  1.0693
  1.0693  1.3055  1.3055  0.8739  0.8739  0.7039  0.7039  0.7441  0.7441  0.3730
  0.3730  0.6047  0.6047  0.6067  0.6067  0.4926  0.4926  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.48127123
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.09559595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57231042
  PAW double counting   =      7192.61688407    -7209.15151311
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.54786527
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80438361 eV

  energy without entropy =     -157.80438361  energy(sigma->0) =     -157.80438361


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




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


    POTLOK:  cpu time      1.4334: real time      1.4431
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     18.4470: real time     18.6030
 BZINTS: Fermi energy:   -5.904263;   80.000000 electrons
         Band energy:-0.107271E+04;  BLOECHL correction:   -0.008411
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9169: real time      1.9293
    MIXING:  cpu time      0.1231: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time     21.9307: real time     22.1096

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.4010677E-02  (-0.7396915E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3101025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388193     -0.777525 electrons x Angstroem
 Tr[quadrupol]      -977.781192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206792 eV
 added-field ion interaction         13.060829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71427E-01    rms(broyden)= 0.71427E-01
  rms(prec ) = 0.88628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
 10.6068  5.2302  5.3447  5.3447  1.7052  1.7052  1.5923  1.5923  1.4566  1.4566
  1.0695  1.0695  1.3014  0.8888  0.8888  0.7032  0.7032  0.7463  0.7463  0.3730
  0.3730  0.7379  0.6081  0.6081  0.6242  0.6242  0.3089  0.3089  0.4915  0.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46045215
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.90540585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57190855
  PAW double counting   =      7192.56452748    -7209.09908798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.71289228
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80037294 eV

  energy without entropy =     -157.80037294  energy(sigma->0) =     -157.80037294


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




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


    POTLOK:  cpu time      1.4469: real time      1.4557
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     17.9609: real time     18.0930
 BZINTS: Fermi energy:   -5.904010;   80.000000 electrons
         Band energy:-0.107276E+04;  BLOECHL correction:   -0.008812
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      1.9256: real time      1.9394
    MIXING:  cpu time      0.1253: real time      0.1260
    --------------------------------------------
      LOOP:  cpu time     21.4685: real time     21.6240

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.2956897E-02  (-0.1016053E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3101119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.386395     -0.776518 electrons x Angstroem
 Tr[quadrupol]      -977.793091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206257 eV
 added-field ion interaction         13.043912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71953E-01    rms(broyden)= 0.71953E-01
  rms(prec ) = 0.88998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7081
 11.3240  6.0024  6.0024  5.0609  1.7051  1.7051  1.7730  1.7730  1.4641  1.4641
  1.0694  1.0694  1.3228  0.9550  0.9550  0.7038  0.7038  0.8363  0.8363  0.3730
  0.3730  0.7112  0.7112  0.6077  0.6077  0.6212  0.6212  0.4914  0.4914  0.3089
  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.44407081
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.84330792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57250079
  PAW double counting   =      7192.47745778    -7209.01195266
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.75630984
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79741604 eV

  energy without entropy =     -157.79741604  energy(sigma->0) =     -157.79741604


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




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


    POTLOK:  cpu time      1.4437: real time      1.4517
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.1168: real time     14.2208
 BZINTS: Fermi energy:   -5.901433;   80.000000 electrons
         Band energy:-0.107260E+04;  BLOECHL correction:   -0.008703
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      1.9155: real time      1.9269
    MIXING:  cpu time      0.1322: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     17.6178: real time     17.7420

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.6979065E-03  (-0.3955123E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100816 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.385771     -0.776168 electrons x Angstroem
 Tr[quadrupol]      -977.847370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206071 eV
 added-field ion interaction         13.038041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71915E-01    rms(broyden)= 0.71915E-01
  rms(prec ) = 0.89027E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6565
 11.1886  5.9845  5.9845  5.0805  1.7051  1.7051  1.7570  1.7570  1.4780  1.4780
  1.0694  1.0694  1.3106  0.9564  0.9564  0.7037  0.7037  0.8373  0.8373  0.3730
  0.3730  0.7183  0.7183  0.6077  0.6077  0.6234  0.6234  0.4914  0.4914  0.3089
  0.3089  0.1992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43838571
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.99974897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57263958
  PAW double counting   =      7192.44415300    -7208.97859774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.59507052
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79811395 eV

  energy without entropy =     -157.79811395  energy(sigma->0) =     -157.79811395


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




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


    POTLOK:  cpu time      1.4414: real time      1.4494
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     13.6221: real time     13.7224
 BZINTS: Fermi energy:   -5.902536;   80.000000 electrons
         Band energy:-0.107266E+04;  BLOECHL correction:   -0.008682
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      1.9208: real time      1.9324
    MIXING:  cpu time      0.1373: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time     17.1309: real time     17.2516

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1477542E-03  (-0.2101457E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.386399     -0.776520 electrons x Angstroem
 Tr[quadrupol]      -977.818658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206258 eV
 added-field ion interaction         13.043949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71831E-01    rms(broyden)= 0.71831E-01
  rms(prec ) = 0.88957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6584
 11.5469  6.0504  6.0504  5.0079  1.7051  1.7051  1.7782  1.7782  1.4462  1.4462
  1.0695  1.0695  1.2953  0.7934  0.7934  0.9304  0.9304  0.8311  0.8311  0.7035
  0.7035  0.7227  0.7227  0.3730  0.3730  0.6079  0.6079  0.6378  0.6161  0.4914
  0.4914  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.44410712
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.93831165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57232587
  PAW double counting   =      7192.42950537    -7208.96388513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.66212826
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79826170 eV

  energy without entropy =     -157.79826170  energy(sigma->0) =     -157.79826170


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




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


    POTLOK:  cpu time      1.4437: real time      1.4518
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.1255: real time     13.2222
 BZINTS: Fermi energy:   -5.901327;   80.000000 electrons
         Band energy:-0.107253E+04;  BLOECHL correction:   -0.008739
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      1.9170: real time      1.9287
    MIXING:  cpu time      0.1425: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time     16.6376: real time     16.7550

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.4502435E-03  (-0.7158238E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.385218     -0.775858 electrons x Angstroem
 Tr[quadrupol]      -977.880569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205906 eV
 added-field ion interaction         13.032840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71899E-01    rms(broyden)= 0.71899E-01
  rms(prec ) = 0.89005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7178
 12.3378  6.2519  6.2519  4.8861  1.7049  1.7049  1.8646  1.8646  1.6678  1.6678
  1.4085  1.4085  1.0695  1.0695  1.3543  0.9629  0.9629  0.7036  0.7036  0.8367
  0.8367  0.3730  0.3730  0.7367  0.7367  0.3089  0.3089  0.6073  0.6073  0.6281
  0.6281  0.5946  0.4915  0.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43334843
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.05912125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57291190
  PAW double counting   =      7192.48760330    -7209.02209486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.53058397
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79781146 eV

  energy without entropy =     -157.79781146  energy(sigma->0) =     -157.79781146


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




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


    POTLOK:  cpu time      1.4347: real time      1.4426
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.2605: real time     16.3992
 BZINTS: Fermi energy:   -5.892365;   80.000000 electrons
         Band energy:-0.107187E+04;  BLOECHL correction:   -0.005832
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.9066: real time      1.9209
    MIXING:  cpu time      0.1462: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time     19.7574: real time     19.9191

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.5122826E-02  (-0.5951213E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3228073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.381281     -0.773653 electrons x Angstroem
 Tr[quadrupol]      -978.087876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204738 eV
 added-field ion interaction         12.995798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13550E-01    rms(broyden)= 0.13546E-01
  rms(prec ) = 0.15816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9084
 19.5971  5.7496  5.7496  4.8214  2.4660  2.4660  1.7049  1.7049  1.5564  1.5564
  1.5733  1.4142  1.4142  1.0694  1.0694  1.0536  1.0536  0.7037  0.7037  0.8435
  0.8435  0.3730  0.3730  0.7395  0.7395  0.3089  0.3089  0.6950  0.6950  0.6075
  0.6075  0.6240  0.6240  0.4914  0.4914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.39747586
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.67833096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57431729
  PAW double counting   =      7192.59077196    -7209.12533773
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.87171004
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79268863 eV

  energy without entropy =     -157.79268863  energy(sigma->0) =     -157.79268863


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




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


    POTLOK:  cpu time      1.4554: real time      1.4634
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     17.7767: real time     17.9133
 BZINTS: Fermi energy:   -5.891230;   80.000000 electrons
         Band energy:-0.107411E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8729: real time      1.8838
    MIXING:  cpu time      0.1546: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time     21.2654: real time     21.4224

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.9061334E-02  (-0.5425945E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.389848     -0.778452 electrons x Angstroem
 Tr[quadrupol]      -977.723364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207285 eV
 added-field ion interaction         13.076399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21132E-01    rms(broyden)= 0.21130E-01
  rms(prec ) = 0.25934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7816
 15.8257  5.8924  5.8924  4.8270  2.7800  2.7800  1.7049  1.7049  1.5316  1.5316
  1.7223  1.3518  1.3518  1.0694  1.0694  1.0470  1.0470  0.2185  0.8442  0.8442
  0.7037  0.7037  0.7551  0.7551  0.3730  0.3730  0.6832  0.6832  0.6073  0.6073
  0.3089  0.3089  0.6426  0.6129  0.4914  0.4914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.47552954
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43817.51066409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57593504
  PAW double counting   =      7192.76295873    -7209.29794931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1074.10956221
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78362730 eV

  energy without entropy =     -157.78362730  energy(sigma->0) =     -157.78362730


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




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


    POTLOK:  cpu time      1.4502: real time      1.4577
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     19.9612: real time     20.1097
 BZINTS: Fermi energy:   -5.881164;   80.000000 electrons
         Band energy:-0.107485E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8789: real time      1.8920
    MIXING:  cpu time      0.1620: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time     23.4577: real time     23.6277

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.5617410E-04  (-0.1582515E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.392241     -0.779792 electrons x Angstroem
 Tr[quadrupol]      -977.620248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208000 eV
 added-field ion interaction         13.098912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21400E-01    rms(broyden)= 0.21400E-01
  rms(prec ) = 0.26312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7518
 15.5108  6.0846  6.0846  4.8096  2.9063  2.9063  1.7049  1.7049  1.5227  1.5227
  1.7172  1.0694  1.0694  1.3524  1.3524  0.3688  1.0413  1.0413  0.7037  0.7037
  0.8321  0.8321  0.7656  0.7656  0.3730  0.3730  0.6959  0.6959  0.6073  0.6073
  0.6237  0.6237  0.4914  0.4914  0.3089  0.3089  0.2442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.49732746
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43816.79090640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57680189
  PAW double counting   =      7192.75815757    -7209.29324702
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1074.85182961
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78357112 eV

  energy without entropy =     -157.78357112  energy(sigma->0) =     -157.78357112


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




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


    POTLOK:  cpu time      1.4563: real time      1.4646
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     17.4585: real time     17.5877
 BZINTS: Fermi energy:   -5.899255;   80.000000 electrons
         Band energy:-0.107346E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8746: real time      1.8861
    MIXING:  cpu time      0.1657: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time     20.9613: real time     21.1113

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2321748E-03  (-0.1880763E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.379764     -0.772803 electrons x Angstroem
 Tr[quadrupol]      -977.834420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204288 eV
 added-field ion interaction         12.981521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20817E-01    rms(broyden)= 0.20817E-01
  rms(prec ) = 0.25628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8237
 18.6017  6.2388  6.2388  4.7493  2.6208  2.6208  1.7049  1.7049  1.5139  1.5139
  1.4906  1.4906  1.0694  1.0694  0.5672  1.3137  1.1742  1.1742  0.8806  0.8806
  0.7036  0.7036  0.8650  0.8650  0.3730  0.3730  0.7501  0.7501  0.3089  0.3089
  0.7159  0.6075  0.6075  0.6376  0.6261  0.4914  0.4914  0.5022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.38364845
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.07219365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57758338
  PAW double counting   =      7192.96334269    -7209.49893007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.45737910
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78380330 eV

  energy without entropy =     -157.78380330  energy(sigma->0) =     -157.78380330


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




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


    POTLOK:  cpu time      1.4440: real time      1.4520
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.8273: real time     19.9727
 BZINTS: Fermi energy:   -5.896425;   80.000000 electrons
         Band energy:-0.107378E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      1.8802: real time      1.8930
    MIXING:  cpu time      0.1753: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time     23.3326: real time     23.5005

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.9085779E-03  (-0.1382541E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.381639     -0.773854 electrons x Angstroem
 Tr[quadrupol]      -977.880078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204844 eV
 added-field ion interaction         12.999165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20529E-01    rms(broyden)= 0.20529E-01
  rms(prec ) = 0.25486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8038
 18.8563  6.3262  6.3262  4.7303  2.6410  2.6410  1.7049  1.7049  1.5126  1.5126
  1.4368  1.4368  1.4725  1.0694  1.0694  0.6197  1.1850  1.1850  0.9380  0.9380
  0.7036  0.7036  0.8261  0.8261  0.7674  0.7674  0.3730  0.3730  0.6715  0.6715
  0.6079  0.6079  0.3089  0.3089  0.6037  0.4915  0.4915  0.4698  0.4698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.40073618
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43817.76561593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58015751
  PAW double counting   =      7192.78367394    -7209.31932332
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.78264809
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78289472 eV

  energy without entropy =     -157.78289472  energy(sigma->0) =     -157.78289472


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




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


    POTLOK:  cpu time      1.4352: real time      1.4618
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     18.2664: real time     18.4356
 BZINTS: Fermi energy:   -5.901115;   80.000000 electrons
         Band energy:-0.107374E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8722: real time      1.8838
    MIXING:  cpu time      0.1817: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time     21.7615: real time     21.9700

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.3465226E-03  (-0.3741872E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294860 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.382893     -0.774556 electrons x Angstroem
 Tr[quadrupol]      -977.920228

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205216 eV
 added-field ion interaction         13.010962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20412E-01    rms(broyden)= 0.20412E-01
  rms(prec ) = 0.25388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7608
 18.8465  6.3067  6.3067  4.7343  2.6522  2.6522  1.7049  1.7049  1.5131  1.5131
  1.4847  1.4151  1.4151  1.0694  1.0694  0.6074  1.1863  1.1863  0.9389  0.9389
  0.7036  0.7036  0.8264  0.8264  0.1051  0.7704  0.7704  0.3730  0.3730  0.6722
  0.6722  0.6079  0.6079  0.3089  0.3089  0.6042  0.4915  0.4915  0.4840  0.4840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.41216205
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43817.81517935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58070382
  PAW double counting   =      7192.72846413    -7209.26410182
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.74472202
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78254820 eV

  energy without entropy =     -157.78254820  energy(sigma->0) =     -157.78254820


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




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


    POTLOK:  cpu time      1.4402: real time      1.4478
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.7750: real time     18.9158
 BZINTS: Fermi energy:   -5.886784;   80.000000 electrons
         Band energy:-0.107356E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8629: real time      1.8893
    MIXING:  cpu time      0.1837: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time     22.2676: real time     22.4435

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.7539760E-03  (-0.5869908E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.385538     -0.776037 electrons x Angstroem
 Tr[quadrupol]      -978.034039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206001 eV
 added-field ion interaction         13.035843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20254E-01    rms(broyden)= 0.20254E-01
  rms(prec ) = 0.25236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7767
 19.0212  6.1797  6.1797  4.8354  2.5845  2.5845  1.7049  1.7049  1.5634  1.5009
  1.5009  1.5744  1.4916  1.4916  0.7370  1.0694  1.0694  1.2156  1.2156  0.8863
  0.8863  0.7036  0.7036  0.8692  0.8692  0.3730  0.3730  0.7705  0.7246  0.7246
  0.3089  0.3089  0.6072  0.6072  0.5720  0.5720  0.6250  0.6250  0.4914  0.4914
  0.5277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43625743
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.02416777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58145660
  PAW double counting   =      7192.60108143    -7209.13659074
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.55995617
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78179422 eV

  energy without entropy =     -157.78179422  energy(sigma->0) =     -157.78179422


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




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


    POTLOK:  cpu time      1.4429: real time      1.4507
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.9850: real time     15.1121
 BZINTS: Fermi energy:   -5.888550;   80.000000 electrons
         Band energy:-0.107360E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8751: real time      1.8867
    MIXING:  cpu time      0.1933: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time     18.5019: real time     18.6494

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1743152E-03  (-0.8572093E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.384888     -0.775674 electrons x Angstroem
 Tr[quadrupol]      -978.007168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205808 eV
 added-field ion interaction         13.029734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20285E-01    rms(broyden)= 0.20285E-01
  rms(prec ) = 0.25267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7353
 19.0497  6.1833  6.1833  4.8337  2.5901  2.5901  1.7049  1.7049  1.5469  1.5012
  1.5012  1.5798  1.4863  1.4863  0.7382  1.0694  1.0694  1.2111  1.2111  0.8870
  0.8870  0.7036  0.7036  0.8692  0.8692  0.0146  0.3730  0.3730  0.7754  0.7240
  0.7240  0.3089  0.3089  0.6071  0.6071  0.5733  0.5733  0.6246  0.6246  0.4914
  0.4914  0.5285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43034123
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43817.97664182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58129160
  PAW double counting   =      7192.63745719    -7209.17301798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.60152376
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78196854 eV

  energy without entropy =     -157.78196854  energy(sigma->0) =     -157.78196854


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




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


    POTLOK:  cpu time      1.4428: real time      1.4509
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.4604: real time     14.5678
 BZINTS: Fermi energy:   -5.889692;   80.000000 electrons
         Band energy:-0.107357E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8745: real time      1.8885
    MIXING:  cpu time      0.2016: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time     17.9849: real time     18.1156

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1174343E-03  (-0.7243481E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.383959     -0.775153 electrons x Angstroem
 Tr[quadrupol]      -977.996495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205532 eV
 added-field ion interaction         13.020994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20309E-01    rms(broyden)= 0.20309E-01
  rms(prec ) = 0.25284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7099
 17.3918  6.3958  6.3958  4.8709  2.4942  2.4942  1.9403  1.7049  1.7049  1.4819
  1.4819  1.5413  1.5413  1.6209  0.7150  1.0694  1.0694  1.3052  1.3052  0.9146
  0.9146  0.6351  0.6351  0.7036  0.7036  0.8496  0.8496  0.3730  0.3730  0.3089
  0.3089  0.7726  0.7128  0.7128  0.6251  0.6251  0.6066  0.6066  0.6233  0.6233
  0.4914  0.4914  0.5396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.42187675
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43817.99739301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58121573
  PAW double counting   =      7192.67407351    -7209.20972549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.57225846
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78208597 eV

  energy without entropy =     -157.78208597  energy(sigma->0) =     -157.78208597


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




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


    POTLOK:  cpu time      1.4495: real time      1.4569
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     19.2726: real time     19.4241
 BZINTS: Fermi energy:   -5.907744;   80.000000 electrons
         Band energy:-0.107334E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8733: real time      1.8847
    MIXING:  cpu time      0.2064: real time      0.2076
    --------------------------------------------
      LOOP:  cpu time     22.8078: real time     22.9792

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2697371E-02  (-0.9389335E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.370386     -0.767551 electrons x Angstroem
 Tr[quadrupol]      -977.692617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201521 eV
 added-field ion interaction         12.893287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20622E-01    rms(broyden)= 0.20622E-01
  rms(prec ) = 0.25487E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6487
 12.7264  6.6225  6.6225  5.1055  2.5929  2.7676  2.7676  1.7050  1.7050  1.9417
  1.9417  1.5016  1.5016  1.7104  1.0694  1.0694  0.7096  1.3065  1.3065  0.8078
  0.8078  0.9027  0.9027  0.7036  0.7036  0.7983  0.7983  0.3730  0.3730  0.3089
  0.3089  0.6321  0.6321  0.7621  0.7621  0.6783  0.6783  0.6077  0.6077  0.5949
  0.4914  0.4914  0.5724  0.5724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.29818229
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.10127487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57821897
  PAW double counting   =      7193.20537585    -7209.74194266
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.34346792
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78478334 eV

  energy without entropy =     -157.78478334  energy(sigma->0) =     -157.78478334


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




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


    POTLOK:  cpu time      1.4515: real time      1.4590
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.2675: real time     19.4199
 BZINTS: Fermi energy:   -5.905302;   80.000000 electrons
         Band energy:-0.107323E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8765: real time      1.8878
    MIXING:  cpu time      0.1916: real time      0.1928
    --------------------------------------------
      LOOP:  cpu time     22.7926: real time     22.9651

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1768087E-02  (-0.4539424E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3297058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363872     -0.763903 electrons x Angstroem
 Tr[quadrupol]      -977.450493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199609 eV
 added-field ion interaction         12.832005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20838E-01    rms(broyden)= 0.20838E-01
  rms(prec ) = 0.25622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5545
  7.4225  6.0207  6.0207  4.4782  4.4782  2.5623  2.5623  1.5484  1.5484  1.9286
  1.9286  0.8811  1.6658  1.6658  1.7405  0.1484  0.1484  0.8056  0.8056  1.1115
  1.1115  0.8313  0.8313  0.9184  0.9184  0.7169  0.7169  0.4446  0.4446  0.1970
  0.7782  0.7782  0.3472  0.3472  0.6178  0.6178  0.5725  0.5725  0.4729  0.4729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.23881123
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.14993980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57584218
  PAW double counting   =      7193.38899046    -7209.92606521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.23431528
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78655143 eV

  energy without entropy =     -157.78655143  energy(sigma->0) =     -157.78655143


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




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


    POTLOK:  cpu time      1.4518: real time      1.4592
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     18.6311: real time     18.7699
 BZINTS: Fermi energy:   -5.908290;   80.000000 electrons
         Band energy:-0.107330E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      1.8742: real time      1.8899
    MIXING:  cpu time      0.1850: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time     22.1481: real time     22.3114

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.7059389E-04  (-0.4190210E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3297172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364401     -0.764199 electrons x Angstroem
 Tr[quadrupol]      -977.457668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199764 eV
 added-field ion interaction         12.836978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20865E-01    rms(broyden)= 0.20865E-01
  rms(prec ) = 0.25651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5359
  7.3960  5.8419  5.8419  4.6301  4.6301  2.5702  2.5702  1.5423  1.5423  0.9998
  2.0562  2.0562  1.5040  1.5040  1.6062  0.4761  0.4761  0.7952  0.7952  1.1948
  1.1948  0.0297  0.8369  0.8369  0.9219  0.9219  0.1927  0.4388  0.4388  0.7072
  0.7072  0.3350  0.4450  0.4450  0.7760  0.7760  0.6381  0.6381  0.5817  0.5817
  0.4987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24362915
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.09232803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57553813
  PAW double counting   =      7193.33015589    -7209.86705326
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.29654772
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78648083 eV

  energy without entropy =     -157.78648083  energy(sigma->0) =     -157.78648083


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




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


    POTLOK:  cpu time      1.4482: real time      1.4567
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.2913: real time     14.3969
 BZINTS: Fermi energy:   -5.911017;   80.000000 electrons
         Band energy:-0.107329E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8721: real time      1.8837
    MIXING:  cpu time      0.1930: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time     17.8105: real time     17.9372

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.6520205E-04  (-0.1837271E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3297191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364585     -0.764302 electrons x Angstroem
 Tr[quadrupol]      -977.469171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199818 eV
 added-field ion interaction         12.838709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20850E-01    rms(broyden)= 0.20850E-01
  rms(prec ) = 0.25640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5224
  7.3701  5.5620  5.5620  4.8654  4.8654  2.5222  2.5222  1.5586  1.5586  1.1108
  2.0168  2.0168  1.5478  1.5478  1.6100  0.8458  0.8458  1.2011  1.2011  0.7897
  0.7897  0.0303  0.8397  0.8397  0.9103  0.9103  0.7034  0.7034  0.4368  0.4368
  0.1928  0.2707  0.4238  0.4238  0.7783  0.7783  0.6452  0.6452  0.5822  0.5822
  0.4201  0.4775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24530613
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.10504161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57557330
  PAW double counting   =      7193.30622701    -7209.84310097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.28550448
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78641563 eV

  energy without entropy =     -157.78641563  energy(sigma->0) =     -157.78641563


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




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


    POTLOK:  cpu time      1.4478: real time      1.4561
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     12.9553: real time     13.0516
 BZINTS: Fermi energy:   -5.911619;   80.000000 electrons
         Band energy:-0.107337E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8702: real time      1.8842
    MIXING:  cpu time      0.2001: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time     16.4790: real time     16.5995

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.1443091E-03  (-0.4504036E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3297251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364539     -0.764276 electrons x Angstroem
 Tr[quadrupol]      -977.408674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199805 eV
 added-field ion interaction         12.838275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20865E-01    rms(broyden)= 0.20865E-01
  rms(prec ) = 0.25656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4939
  5.9003  5.9003  3.8736  4.8790  4.8790  2.1686  2.1686  2.4897  2.4897  2.2789
  2.2789  1.2476  1.2556  1.2556  1.6720  1.6720  1.1942  1.1942  1.1252  0.9301
  0.9301  0.7600  0.7600  0.9405  0.9405  0.1211  0.1211  0.2054  0.4598  0.4598
  0.6833  0.6833  0.4291  0.4291  0.4595  0.4595  0.6418  0.6418  0.7535  0.7535
  0.5309  0.6230  0.5962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24488614
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.02348805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57513617
  PAW double counting   =      7193.26685527    -7209.80373844
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.36633602
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78655994 eV

  energy without entropy =     -157.78655994  energy(sigma->0) =     -157.78655994


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




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


    POTLOK:  cpu time      1.4492: real time      1.4584
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.1357: real time     18.2980
 BZINTS: Fermi energy:   -5.894957;   80.000000 electrons
         Band energy:-0.107319E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      1.8852: real time      1.8960
    MIXING:  cpu time      0.2070: real time      0.2087
    --------------------------------------------
      LOOP:  cpu time     21.6826: real time     21.8668

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.7857553E-03  (-0.8169477E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296592 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.368325     -0.766397 electrons x Angstroem
 Tr[quadrupol]      -977.484006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200915 eV
 added-field ion interaction         12.873901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20637E-01    rms(broyden)= 0.20637E-01
  rms(prec ) = 0.25430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5245
  6.3412  6.3412  3.7527  5.1662  5.1662  2.6953  2.6953  2.2642  2.2642  1.2815
  2.3754  2.3754  1.3221  1.3221  1.6725  1.6725  1.1146  1.1146  0.7496  0.7496
  0.9282  0.9282  1.1036  0.0362  0.3719  0.3719  0.9639  0.9639  0.2260  0.4852
  0.4852  0.5234  0.5234  0.7203  0.7203  0.3841  0.3841  0.7583  0.7583  0.5978
  0.5978  0.6649  0.5713  0.5713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.27940151
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.23266173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57514113
  PAW double counting   =      7193.06498069    -7209.60163655
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.19112423
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78577419 eV

  energy without entropy =     -157.78577419  energy(sigma->0) =     -157.78577419


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




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


    POTLOK:  cpu time      1.4589: real time      1.4666
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     18.9615: real time     19.1086
 BZINTS: Fermi energy:   -5.897632;   80.000000 electrons
         Band energy:-0.107299E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8735: real time      1.8851
    MIXING:  cpu time      0.1931: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time     22.4929: real time     22.6605

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.6045384E-03  (-0.1169148E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.370909     -0.767844 electrons x Angstroem
 Tr[quadrupol]      -977.593702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201674 eV
 added-field ion interaction         12.898207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20399E-01    rms(broyden)= 0.20399E-01
  rms(prec ) = 0.25194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6085
  8.3259  7.1608  7.1608  4.1133  4.1133  2.3812  2.3812  1.2618  1.2618  2.0226
  2.0226  1.3037  1.3037  0.3703  1.3943  1.3943  1.4440  1.4440  0.0050  0.7567
  0.7567  0.9250  0.9250  0.5532  0.5532  0.9015  0.9015  0.8741  0.2414  0.2644
  0.3767  0.3767  0.5358  0.5358  0.7330  0.7330  0.6761  0.6761  0.5893  0.5893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.30294765
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.45467925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57543159
  PAW double counting   =      7192.97555498    -7209.51201554
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.99253408
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78516965 eV

  energy without entropy =     -157.78516965  energy(sigma->0) =     -157.78516965


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




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


    POTLOK:  cpu time      1.4508: real time      1.4591
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.1142: real time     18.2533
 BZINTS: Fermi energy:   -5.898270;   80.000000 electrons
         Band energy:-0.107301E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8824: real time      1.8944
    MIXING:  cpu time      0.1873: real time      0.1884
    --------------------------------------------
      LOOP:  cpu time     21.6402: real time     21.8008

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2152346E-03  (-0.4401327E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.371659     -0.768264 electrons x Angstroem
 Tr[quadrupol]      -977.623277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201895 eV
 added-field ion interaction         12.905266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20332E-01    rms(broyden)= 0.20332E-01
  rms(prec ) = 0.25147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6893
 11.2247  7.5141  7.5141  4.0046  4.0046  1.2399  1.2399  2.1237  2.1237  1.4618
  1.4618  1.9014  1.9014  1.8208  1.8208  1.3545  1.3545  0.7456  0.7456  0.0082
  0.7672  0.7672  0.9819  0.9819  0.8936  0.8936  0.7715  0.7715  0.5416  0.5416
  0.8480  0.2412  0.2610  0.3897  0.3897  0.5289  0.5289  0.6795  0.6795  0.6182
  0.6182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.30978618
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.44350151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57598526
  PAW double counting   =      7192.87592844    -7209.41236122
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1073.01091656
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78495441 eV

  energy without entropy =     -157.78495441  energy(sigma->0) =     -157.78495441


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




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


    POTLOK:  cpu time      1.4516: real time      1.4601
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.9483: real time     15.0636
 BZINTS: Fermi energy:   -5.897966;   80.000000 electrons
         Band energy:-0.107296E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8830: real time      1.8955
    MIXING:  cpu time      0.1940: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time     18.4825: real time     18.6200

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1459467E-03  (-0.2260719E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.372780     -0.768892 electrons x Angstroem
 Tr[quadrupol]      -977.612696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202225 eV
 added-field ion interaction         12.915813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20232E-01    rms(broyden)= 0.20232E-01
  rms(prec ) = 0.25050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7520
 11.0359  8.7727  8.7727  3.9661  3.9661  1.2577  1.2577  1.7669  1.7669  1.9499
  1.9499  2.0924  2.0924  1.9173  1.9173  1.8721  1.2749  0.8468  0.8468  0.0136
  0.9997  0.9997  0.9328  0.9328  0.5836  0.5836  0.7841  0.7841  0.9085  0.5074
  0.5074  0.2376  0.2376  0.8044  0.6641  0.6641  0.4460  0.4460  0.4162  0.6334
  0.5884  0.5884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.32000356
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.49968504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57579527
  PAW double counting   =      7192.96219354    -7209.49865564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.96458515
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78480847 eV

  energy without entropy =     -157.78480847  energy(sigma->0) =     -157.78480847


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




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


    POTLOK:  cpu time      1.4541: real time      1.4644
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     17.6038: real time     17.7413
 BZINTS: Fermi energy:   -5.898312;   80.000000 electrons
         Band energy:-0.107282E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8717: real time      1.8829
    MIXING:  cpu time      0.1992: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time     21.1346: real time     21.2949

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.1299589E-03  (-0.5249110E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.373571     -0.769335 electrons x Angstroem
 Tr[quadrupol]      -977.492991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202458 eV
 added-field ion interaction         12.923253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20118E-01    rms(broyden)= 0.20118E-01
  rms(prec ) = 0.24905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7433
 11.4861  8.9060  8.9060  3.9964  3.9964  2.2007  2.2007  1.2571  1.2571  1.7087
  1.7087  2.1113  2.1113  1.8765  1.8765  1.8543  1.3319  0.1559  0.0031  0.8393
  0.8393  0.9949  0.9949  0.9189  0.9189  0.8037  0.8037  0.6248  0.6248  0.9037
  0.3930  0.3930  0.2242  0.8033  0.7008  0.7008  0.4251  0.4251  0.3947  0.5162
  0.5706  0.5706  0.6331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.32721019
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.65275905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57485470
  PAW double counting   =      7193.09567090    -7209.63224765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.81753260
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78467851 eV

  energy without entropy =     -157.78467851  energy(sigma->0) =     -157.78467851


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




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


    POTLOK:  cpu time      1.4447: real time      1.4522
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.2288: real time     16.4217
 BZINTS: Fermi energy:   -5.898669;   80.000000 electrons
         Band energy:-0.107250E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8719: real time      1.8832
    MIXING:  cpu time      0.2076: real time      0.2087
    --------------------------------------------
      LOOP:  cpu time     19.7584: real time     19.9713

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1788079E-03  (-0.1694353E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295858 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.374021     -0.769587 electrons x Angstroem
 Tr[quadrupol]      -977.523363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202591 eV
 added-field ion interaction         12.927493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20065E-01    rms(broyden)= 0.20065E-01
  rms(prec ) = 0.24803E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7767
 12.1690  8.9441  8.9441  4.2103  4.2103  2.1861  2.1861  1.2367  1.2367  1.6783
  1.6783  2.1517  2.1517  1.9743  1.9743  1.8576  0.9585  0.9585  1.3728  0.0092
  0.8275  0.8275  0.9651  0.9651  0.6444  0.6444  0.8119  0.8119  0.9129  0.9129
  0.8979  0.2234  0.3764  0.3764  0.3757  0.4412  0.4412  0.7230  0.7230  0.5580
  0.5580  0.7309  0.6692  0.6692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.33131764
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.97863240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57477105
  PAW double counting   =      7193.29151282    -7209.82822479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.49536901
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78449970 eV

  energy without entropy =     -157.78449970  energy(sigma->0) =     -157.78449970


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




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


    POTLOK:  cpu time      1.4369: real time      1.4455
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.2742: real time     18.4261
 BZINTS: Fermi energy:   -5.901819;   80.000000 electrons
         Band energy:-0.107217E+04;  BLOECHL correction:   -0.001103
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.9084: real time      1.9205
    MIXING:  cpu time      0.1914: real time      0.1924
    --------------------------------------------
      LOOP:  cpu time     21.8204: real time     21.9940

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1690780E-02  (-0.9034787E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.377712     -0.771654 electrons x Angstroem
 Tr[quadrupol]      -977.623575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203681 eV
 added-field ion interaction         12.962212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16039E-01    rms(broyden)= 0.16038E-01
  rms(prec ) = 0.19024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7138
  9.1134  9.1134  9.3233  3.0078  3.0078  2.0695  2.0695  1.4517  1.4517  2.0392
  2.0392  1.8429  1.8429  1.2814  1.2814  1.3313  1.3313  0.0028  0.0309  0.9708
  0.9708  1.0057  1.0057  0.7559  0.7559  0.4249  0.4249  0.1750  1.0268  1.0268
  0.4119  0.6666  0.6666  0.7744  0.7744  0.6202  0.6202  0.6420  0.6420  0.5572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.36494633
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.33776640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57499156
  PAW double counting   =      7193.32064235    -7209.85727214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.17185718
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78619048 eV

  energy without entropy =     -157.78619048  energy(sigma->0) =     -157.78619048


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




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


    POTLOK:  cpu time      1.4198: real time      1.4274
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.7598: real time     17.9196
 BZINTS: Fermi energy:   -5.887081;   80.000000 electrons
         Band energy:-0.107172E+04;  BLOECHL correction:   -0.008449
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      1.9156: real time      1.9302
    MIXING:  cpu time      0.1873: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time     21.2916: real time     21.4750

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1311391E-01  (-0.1051879E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.382935     -0.774579 electrons x Angstroem
 Tr[quadrupol]      -977.715418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205228 eV
 added-field ion interaction         13.011356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72787E-01    rms(broyden)= 0.72786E-01
  rms(prec ) = 0.89950E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6859
  9.1270  9.1270  9.1757  2.9824  2.9824  2.3781  2.3781  1.3870  1.3870  2.2564
  2.0325  0.6717  1.6085  1.6085  1.2658  1.2658  1.0829  1.0829  0.9039  0.9039
  1.1238  1.1238  1.0627  1.0627  0.0047  0.4860  0.4860  0.1590  0.1590  0.7431
  0.7431  0.3548  0.7014  0.7014  0.7899  0.7899  0.6094  0.6094  0.5119  0.6454
  0.6454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.41254301
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.85313192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57549545
  PAW double counting   =      7193.16655401    -7209.70275685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.71813308
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79930439 eV

  energy without entropy =     -157.79930439  energy(sigma->0) =     -157.79930439


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




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


    POTLOK:  cpu time      1.4190: real time      1.4286
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     19.2892: real time     19.4377
 BZINTS: Fermi energy:   -5.878175;   80.000000 electrons
         Band energy:-0.107152E+04;  BLOECHL correction:   -0.007748
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      1.9222: real time      1.9349
    MIXING:  cpu time      0.1949: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time     22.8343: real time     23.0062

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.5424395E-02  (-0.7147891E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.386293     -0.776461 electrons x Angstroem
 Tr[quadrupol]      -977.684359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206226 eV
 added-field ion interaction         13.042953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73562E-01    rms(broyden)= 0.73562E-01
  rms(prec ) = 0.90649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6500
  9.7935  9.7935  8.1219  2.9748  2.9748  2.1532  2.1532  2.2547  1.4409  1.4409
  1.8103  0.7077  0.7077  1.5886  1.5886  1.1071  1.1071  1.3281  1.2271  1.2271
  0.9210  0.9210  1.1218  1.0396  1.0396  0.0084  0.6999  0.6999  0.1198  0.1198
  0.4163  0.4163  0.6938  0.6938  0.8074  0.8074  0.3940  0.3940  0.6796  0.6796
  0.5627  0.5627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.44314264
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.08635833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57565303
  PAW double counting   =      7193.02099543    -7209.55705668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.52122987
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80472879 eV

  energy without entropy =     -157.80472879  energy(sigma->0) =     -157.80472879


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




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


    POTLOK:  cpu time      1.4148: real time      1.4224
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     17.1152: real time     17.2395
 BZINTS: Fermi energy:   -5.874438;   80.000000 electrons
         Band energy:-0.107139E+04;  BLOECHL correction:   -0.007464
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      1.9149: real time      1.9270
    MIXING:  cpu time      0.1953: real time      0.1964
    --------------------------------------------
      LOOP:  cpu time     20.6500: real time     20.7951

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3199663E-02  (-0.7274109E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100011 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.389040     -0.777999 electrons x Angstroem
 Tr[quadrupol]      -977.909606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207044 eV
 added-field ion interaction         13.068800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73440E-01    rms(broyden)= 0.73440E-01
  rms(prec ) = 0.90548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6396
  9.7322  9.7322  8.1078  2.9452  2.9452  2.1672  2.1672  1.5406  1.5406  2.2099
  0.8970  0.8970  1.7552  1.7552  1.6238  1.6238  1.0371  1.0371  1.2326  1.2326
  0.5789  0.5789  0.9123  0.9123  0.0105  0.1173  0.1173  1.0089  1.0089  0.7019
  0.7019  1.0308  0.6880  0.6880  0.8008  0.8008  0.3260  0.4580  0.4580  0.6581
  0.6581  0.5544  0.5544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46817140
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.25011247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57591982
  PAW double counting   =      7193.06276717    -7209.59873675
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.38606261
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80792845 eV

  energy without entropy =     -157.80792845  energy(sigma->0) =     -157.80792845


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




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


    POTLOK:  cpu time      1.4147: real time      1.4230
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     18.6106: real time     18.7465
 BZINTS: Fermi energy:   -5.862180;   80.000000 electrons
         Band energy:-0.107142E+04;  BLOECHL correction:   -0.007853
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      1.9287: real time      1.9408
    MIXING:  cpu time      0.2134: real time      0.2151
    --------------------------------------------
      LOOP:  cpu time     22.1770: real time     22.3351

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.5222895E-02  (-0.1234837E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.402943     -0.785786 electrons x Angstroem
 Tr[quadrupol]      -978.312449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211210 eV
 added-field ion interaction         13.199606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73761E-01    rms(broyden)= 0.73761E-01
  rms(prec ) = 0.90532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6147
  9.7579  9.7579  7.6753  3.0122  3.0122  1.8513  1.8513  2.1818  2.1818  2.2291
  1.0459  1.0459  1.9310  1.9310  1.5458  1.5458  0.8708  0.8708  0.2615  0.2615
  0.0098  1.1749  1.1749  0.9213  0.9213  0.1954  0.1954  0.7392  0.7392  1.0466
  1.0466  1.0395  0.3158  0.3158  0.6890  0.6890  0.3865  0.7919  0.7919  0.5740
  0.5740  0.6542  0.6542  0.5833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.59481192
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.34733877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57854737
  PAW double counting   =      7192.57934922    -7209.11451878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.42412731
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81315135 eV

  energy without entropy =     -157.81315135  energy(sigma->0) =     -157.81315135


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




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


    POTLOK:  cpu time      1.4173: real time      1.4262
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     20.4785: real time     20.6403
 BZINTS: Fermi energy:   -5.868440;   80.000000 electrons
         Band energy:-0.107129E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.8717: real time      1.8828
    MIXING:  cpu time      0.1914: real time      0.1925
    --------------------------------------------
      LOOP:  cpu time     23.9650: real time     24.1479

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.8790507E-03  (-0.6230743E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.2937646 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.405990     -0.787492 electrons x Angstroem
 Tr[quadrupol]      -978.418337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212128 eV
 added-field ion interaction         13.228266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14861E+00    rms(broyden)= 0.14861E+00
  rms(prec ) = 0.18519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4700
  6.4641  6.4641  4.5887  3.7166  3.7166  1.1005  1.4879  1.4879  2.4826  2.1568
  2.1568  1.3862  1.3862  1.7637  1.7637  0.0977  1.2150  1.2150  0.9499  0.9499
  0.0049  1.0170  1.0170  0.0822  0.4802  0.4802  0.6706  0.6706  0.7003  0.7003
  0.4364  0.4364  0.4144  0.4144  0.8668  0.8668  0.8897  0.7274  0.7274  0.6453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.62255317
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.51053737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57913998
  PAW double counting   =      7192.48869336    -7209.02372346
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.28852297
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81227230 eV

  energy without entropy =     -157.81227230  energy(sigma->0) =     -157.81227230


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




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


    POTLOK:  cpu time      1.4301: real time      1.4374
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     17.4425: real time     17.5723
 BZINTS: Fermi energy:   -5.869171;   80.000000 electrons
         Band energy:-0.107186E+04;  BLOECHL correction:   -0.006669
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9219: real time      1.9338
    MIXING:  cpu time      0.1875: real time      0.1886
    --------------------------------------------
      LOOP:  cpu time     20.9915: real time     21.1417

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.3470060E-02  (-0.2286337E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.403439     -0.786064 electrons x Angstroem
 Tr[quadrupol]      -977.968822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211359 eV
 added-field ion interaction         13.204266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74442E-01    rms(broyden)= 0.74442E-01
  rms(prec ) = 0.91337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4340
  6.5420  6.5420  3.9614  3.9614  3.5333  1.1415  2.6001  1.4479  1.4479  2.1690
  2.1690  1.3519  1.3519  1.7848  1.7848  0.1237  0.1237  0.0069  0.9411  0.9411
  1.1899  1.1899  0.0822  0.5225  0.5225  1.0221  1.0221  0.6833  0.6833  0.4498
  0.4498  0.8949  0.8949  0.3925  0.6305  0.6305  0.8803  0.7533  0.6830  0.6830
  0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.59932246
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.91264112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57658446
  PAW double counting   =      7192.71654802    -7209.25205682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.86362436
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81574235 eV

  energy without entropy =     -157.81574235  energy(sigma->0) =     -157.81574235


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




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


    POTLOK:  cpu time      1.4253: real time      1.4326
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.7702: real time     17.9207
 BZINTS: Fermi energy:   -5.890559;   80.000000 electrons
         Band energy:-0.107161E+04;  BLOECHL correction:   -0.008617
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9155: real time      1.9293
    MIXING:  cpu time      0.1918: real time      0.1931
    --------------------------------------------
      LOOP:  cpu time     21.3119: real time     21.4848

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1780356E-01  (-0.1535011E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3100275 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.384670     -0.775551 electrons x Angstroem
 Tr[quadrupol]      -977.986737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205743 eV
 added-field ion interaction         13.027676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71463E-01    rms(broyden)= 0.71463E-01
  rms(prec ) = 0.88763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4120
  6.3850  6.3850  3.9426  3.9426  3.6602  2.6010  1.0594  1.3562  1.3562  2.1682
  2.1682  1.5513  1.5513  1.8826  1.8826  0.2201  0.2201  1.2321  1.2321  0.9302
  0.9302  0.0018  0.5920  0.5920  0.0989  0.1443  1.0189  1.0189  0.5509  0.5509
  0.6805  0.6805  0.8946  0.8946  0.4004  0.5003  0.5003  0.7038  0.7038  0.7522
  0.7522  0.6160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.42834802
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.97595182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57572757
  PAW double counting   =      7193.24631450    -7209.78226184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.61024021
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79793879 eV

  energy without entropy =     -157.79793879  energy(sigma->0) =     -157.79793879


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




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


    POTLOK:  cpu time      1.4124: real time      1.4223
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     20.4213: real time     20.6000
 BZINTS: Fermi energy:   -5.892108;   80.000000 electrons
         Band energy:-0.107148E+04;  BLOECHL correction:   -0.003170
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9129: real time      1.9247
    MIXING:  cpu time      0.1999: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time     23.9560: real time     24.1580

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.8166599E-02  (-0.8973843E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3225040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.379513     -0.772663 electrons x Angstroem
 Tr[quadrupol]      -977.934839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204214 eV
 added-field ion interaction         12.979164 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13812E-01    rms(broyden)= 0.13808E-01
  rms(prec ) = 0.16592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  6.5420  6.5420  3.9583  3.9583  3.3907  2.6625  1.0375  1.2635  1.2635  2.2024
  2.2024  1.5168  1.5168  1.8631  1.8631  0.2779  0.2779  0.9617  0.9617  1.2230
  1.2230  0.6962  0.6962  0.0053  0.0909  0.5150  0.5150  1.0160  1.0160  0.3761
  0.3761  0.8924  0.8924  0.6911  0.6911  0.4264  0.5352  0.5352  0.6928  0.6928
  0.8169  0.7263  0.6176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.38136564
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.04893669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57591465
  PAW double counting   =      7193.43485990    -7209.97106744
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.48203324
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78977219 eV

  energy without entropy =     -157.78977219  energy(sigma->0) =     -157.78977219


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




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


    POTLOK:  cpu time      1.4058: real time      1.4133
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.4353: real time     18.5910
 BZINTS: Fermi energy:   -5.889711;   80.000000 electrons
         Band energy:-0.107131E+04;  BLOECHL correction:   -0.008674
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      1.9134: real time      1.9272
    MIXING:  cpu time      0.2084: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     21.9719: real time     22.1509

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.7592765E-02  (-0.2539616E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.380338     -0.773125 electrons x Angstroem
 Tr[quadrupol]      -978.038007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204458 eV
 added-field ion interaction         12.986926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70751E-01    rms(broyden)= 0.70750E-01
  rms(prec ) = 0.88160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3947
  7.0162  7.0162  4.1127  4.1127  2.9598  2.6450  0.9960  1.2485  1.2485  2.1142
  2.1142  1.5325  1.5325  1.8575  1.8575  0.4506  0.4506  1.4192  0.9548  0.9548
  0.7504  0.7504  1.0092  1.0092  1.0852  0.0057  0.5180  0.5180  0.0855  0.1682
  0.3067  0.3067  0.8809  0.8809  0.7111  0.7111  0.4941  0.4941  0.6840  0.6840
  0.8023  0.7634  0.5415  0.6118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.38888313
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.23530202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57599974
  PAW double counting   =      7193.38487814    -7209.92074213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.31120681
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79736496 eV

  energy without entropy =     -157.79736496  energy(sigma->0) =     -157.79736496


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




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


    POTLOK:  cpu time      1.4048: real time      1.4141
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.7742: real time     17.9116
 BZINTS: Fermi energy:   -5.877450;   80.000000 electrons
         Band energy:-0.107083E+04;  BLOECHL correction:   -0.007705
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9206: real time      1.9333
    MIXING:  cpu time      0.1909: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time     21.2996: real time     21.4628

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.8087034E-02  (-0.1216600E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.383589     -0.774946 electrons x Angstroem
 Tr[quadrupol]      -978.177106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205422 eV
 added-field ion interaction         13.017507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71175E-01    rms(broyden)= 0.71175E-01
  rms(prec ) = 0.88594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3511
  4.7984  4.7984  3.1731  3.1731  1.6925  1.6925  2.6900  2.6900  1.8471  1.8471
  2.0280  2.0280  1.7618  1.7618  1.4709  1.4709  1.2799  1.2799  0.3020  0.8981
  0.8981  0.3333  0.3333  0.0704  0.0089  0.1190  1.0338  0.7504  0.7504  0.8755
  0.8755  0.3994  0.3994  0.7371  0.7371  0.5410  0.5410  0.6828  0.6373  0.6373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.41849995
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.75419439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57646630
  PAW double counting   =      7193.36683048    -7209.90241134
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.83076799
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80545199 eV

  energy without entropy =     -157.80545199  energy(sigma->0) =     -157.80545199


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




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


    POTLOK:  cpu time      1.3967: real time      1.4103
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     17.2713: real time     17.4052
 BZINTS: Fermi energy:   -5.891392;   80.000000 electrons
         Band energy:-0.107118E+04;  BLOECHL correction:   -0.003119
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.9015: real time      1.9133
    MIXING:  cpu time      0.1852: real time      0.1868
    --------------------------------------------
      LOOP:  cpu time     20.7645: real time     20.9253

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.1501879E-01  (-0.2122303E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3224631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.374248     -0.769714 electrons x Angstroem
 Tr[quadrupol]      -977.956483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202658 eV
 added-field ion interaction         12.929623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13389E-01    rms(broyden)= 0.13386E-01
  rms(prec ) = 0.16266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3196
  4.7134  4.7134  3.0066  2.9543  2.9543  1.4646  2.6533  2.6533  0.6958  2.0782
  1.9033  1.7923  1.7923  1.5491  1.5491  1.3118  1.3118  0.8580  0.8580  0.1823
  0.1823  0.8634  0.8634  1.0549  1.0549  0.0023  0.6204  0.6204  0.1129  0.2883
  0.2883  1.0387  0.8209  0.8209  0.5318  0.5318  0.7515  0.7515  0.5545  0.6787
  0.6787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.33338015
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.30519475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57523436
  PAW double counting   =      7193.34302767    -7209.87900822
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.17799742
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79043321 eV

  energy without entropy =     -157.79043321  energy(sigma->0) =     -157.79043321


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




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


    POTLOK:  cpu time      1.4230: real time      1.4304
    SETDIJ:  cpu time      0.0035: real time      0.0038
     EDDAV:  cpu time     18.9237: real time     19.0695
 BZINTS: Fermi energy:   -5.895916;   80.000000 electrons
         Band energy:-0.107201E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8399: real time      1.9088
    MIXING:  cpu time      0.2337: real time      0.2353
    --------------------------------------------
      LOOP:  cpu time     22.4257: real time     22.6497

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.5187040E-02  (-0.5741803E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367241     -0.765789 electrons x Angstroem
 Tr[quadrupol]      -977.745015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200597 eV
 added-field ion interaction         12.863702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21745E-01    rms(broyden)= 0.21743E-01
  rms(prec ) = 0.26146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3225
  4.4412  4.4412  3.5852  3.5852  1.9751  1.3236  2.6445  2.6445  1.3847  1.3847
  2.2751  2.2751  2.1183  1.9158  0.5602  1.4423  1.4423  0.2653  1.2099  1.2099
  0.8809  0.8809  0.8207  0.8207  0.1127  0.1127  0.0040  1.0545  0.9097  0.9097
  0.1539  0.8658  0.8658  0.3472  0.3472  0.7232  0.7232  0.5912  0.5912  0.4520
  0.5756  0.6764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26952045
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.39993939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57468850
  PAW double counting   =      7193.42062468    -7209.95697468
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.01329073
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78524617 eV

  energy without entropy =     -157.78524617  energy(sigma->0) =     -157.78524617


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




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


    POTLOK:  cpu time      1.4322: real time      1.4408
    SETDIJ:  cpu time      0.1758: real time      0.1767
     EDDAV:  cpu time     18.6145: real time     18.7847
 BZINTS: Fermi energy:   -5.906049;   80.000000 electrons
         Band energy:-0.107220E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.8695: real time      1.8808
    MIXING:  cpu time      0.2016: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time     22.2960: real time     22.4882

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.4184095E-03  (-0.1897049E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.370069     -0.767373 electrons x Angstroem
 Tr[quadrupol]      -977.812157

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201427 eV
 added-field ion interaction         12.890307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21394E-01    rms(broyden)= 0.21394E-01
  rms(prec ) = 0.25870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3781
  6.0393  6.0393  3.5193  3.5193  1.3995  2.6825  2.4245  2.4245  1.8276  1.8276
  2.2679  2.1397  1.8794  1.2050  1.2050  0.5743  1.4294  1.4294  0.9669  0.9669
  0.5776  0.5776  0.2366  0.8942  0.8942  0.9318  0.9318  0.0091  0.2949  0.2949
  0.1720  0.1720  0.9664  0.4392  0.4392  0.8584  0.8584  0.7228  0.7228  0.6288
  0.6288  0.6660  0.5722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.29529470
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.24167038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57500713
  PAW double counting   =      7193.29643574    -7209.83270555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.19731439
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78482776 eV

  energy without entropy =     -157.78482776  energy(sigma->0) =     -157.78482776


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




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


    POTLOK:  cpu time      1.4340: real time      1.4420
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     16.2863: real time     16.4111
 BZINTS: Fermi energy:   -5.906244;   80.000000 electrons
         Band energy:-0.107220E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      1.8742: real time      1.8857
    MIXING:  cpu time      0.2051: real time      0.2063
    --------------------------------------------
      LOOP:  cpu time     19.8062: real time     19.9516

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.7202161E-04  (-0.1362571E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369649     -0.767138 electrons x Angstroem
 Tr[quadrupol]      -977.797239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201304 eV
 added-field ion interaction         12.886354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21409E-01    rms(broyden)= 0.21409E-01
  rms(prec ) = 0.25882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3857
  6.4589  6.4589  4.2361  2.8757  2.8757  1.4212  2.6118  2.6118  1.9706  1.9706
  2.1671  1.9140  1.9140  0.5440  1.4312  1.4312  1.1427  1.1427  0.6692  0.6692
  0.9350  0.9350  0.1827  0.3090  0.3090  0.0064  0.8656  0.8656  0.9224  0.9224
  0.9634  0.8892  0.8892  0.1293  0.2949  0.2949  0.4085  0.4085  0.7145  0.7145
  0.6282  0.6282  0.6653  0.5717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.29146570
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.23868118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57494977
  PAW double counting   =      7193.29953591    -7209.83581366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.19648131
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78489978 eV

  energy without entropy =     -157.78489978  energy(sigma->0) =     -157.78489978


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




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


    POTLOK:  cpu time      1.4316: real time      1.4398
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.4453: real time     14.5638
 BZINTS: Fermi energy:   -5.907322;   80.000000 electrons
         Band energy:-0.107222E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.8815: real time      1.8942
    MIXING:  cpu time      0.1908: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time     17.9553: real time     18.0958

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.1240677E-03  (-0.9801925E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.371083     -0.767941 electrons x Angstroem
 Tr[quadrupol]      -977.768861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201726 eV
 added-field ion interaction         12.899844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21501E-01    rms(broyden)= 0.21501E-01
  rms(prec ) = 0.25961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3974
  6.2997  6.2997  3.8992  2.4151  2.8269  2.8269  2.3664  2.3664  2.3857  2.2533
  1.2734  1.2734  1.9287  1.5737  1.5737  1.0524  1.0524  0.2587  0.0422  0.0766
  0.0766  0.3060  0.3060  0.0687  0.6459  0.6459  0.9898  0.9898  0.9863  0.9355
  0.9355  0.4084  0.4084  0.6941  0.6941  0.6026  0.6026  0.5458  0.5458  0.4628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.30453384
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.22572511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57478414
  PAW double counting   =      7193.28918984    -7209.82536868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.22231473
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78477571 eV

  energy without entropy =     -157.78477571  energy(sigma->0) =     -157.78477571


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




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


    POTLOK:  cpu time      1.4312: real time      1.4401
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.5980: real time     16.7323
 BZINTS: Fermi energy:   -5.896215;   80.000000 electrons
         Band energy:-0.107235E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8806: real time      1.8923
    MIXING:  cpu time      0.1880: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time     20.1035: real time     20.2597

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4542664E-03  (-0.3404722E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295563 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.368934     -0.766738 electrons x Angstroem
 Tr[quadrupol]      -977.738489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201094 eV
 added-field ion interaction         12.879632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21734E-01    rms(broyden)= 0.21734E-01
  rms(prec ) = 0.26185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4065
  6.5167  6.5167  2.5708  3.6654  2.7944  2.7944  2.3993  2.3993  2.0254  2.0254
  2.0399  2.0399  1.3234  1.3234  1.0659  1.0659  0.4111  0.4111  0.2059  1.1179
  1.1179  1.0811  1.0811  0.9145  0.9145  0.6552  0.6552  0.0084  0.0529  0.2371
  0.2371  0.8173  0.8173  0.7779  0.7779  0.4134  0.4134  0.5565  0.5565  0.3994
  0.4708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.28495322
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.08258690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57491364
  PAW double counting   =      7193.38158261    -7209.91781518
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.34640237
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78522998 eV

  energy without entropy =     -157.78522998  energy(sigma->0) =     -157.78522998


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




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


    POTLOK:  cpu time      1.4349: real time      1.4423
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     15.2897: real time     15.4062
 BZINTS: Fermi energy:   -5.897234;   80.000000 electrons
         Band energy:-0.107232E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8745: real time      1.8867
    MIXING:  cpu time      0.1896: real time      0.1920
    --------------------------------------------
      LOOP:  cpu time     18.7942: real time     18.9329

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1457455E-03  (-0.7088108E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369673     -0.767151 electrons x Angstroem
 Tr[quadrupol]      -977.748283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201311 eV
 added-field ion interaction         12.886577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21744E-01    rms(broyden)= 0.21744E-01
  rms(prec ) = 0.26189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4079
  6.4033  6.4033  3.8270  3.0112  3.0112  2.0981  2.4306  2.4306  1.3985  1.3985
  2.0618  2.0618  1.7842  1.5589  1.5589  1.6453  0.6485  0.6485  1.1114  1.1114
  0.2108  0.2108  0.9385  0.9385  0.7215  0.7215  0.9588  0.9588  0.9887  0.0021
  0.2136  0.2136  0.4319  0.4319  0.5672  0.5672  0.7696  0.7696  0.6626  0.5311
  0.3735  0.3483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.29168168
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.11973480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57495276
  PAW double counting   =      7193.36735156    -7209.90353797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.31592246
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78508423 eV

  energy without entropy =     -157.78508423  energy(sigma->0) =     -157.78508423


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




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


    POTLOK:  cpu time      1.4321: real time      1.4402
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.2743: real time     14.3932
 BZINTS: Fermi energy:   -5.897112;   80.000000 electrons
         Band energy:-0.107232E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8712: real time      1.8856
    MIXING:  cpu time      0.2002: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time     17.7836: real time     17.9268

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.7203609E-04  (-0.1514109E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369165     -0.766867 electrons x Angstroem
 Tr[quadrupol]      -977.741441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201162 eV
 added-field ion interaction         12.881806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21719E-01    rms(broyden)= 0.21719E-01
  rms(prec ) = 0.26169E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4150
  6.6690  6.6690  3.7567  3.1466  3.1466  1.7429  2.4709  2.4709  2.2587  2.1428
  1.3160  1.3160  1.6808  1.6808  1.5515  1.5515  0.8473  0.8473  1.1809  1.1809
  0.2618  0.2618  0.9060  0.9060  0.0029  1.0666  0.7812  0.7812  0.9171  0.9171
  0.2273  0.2273  0.4743  0.4743  0.3690  0.3690  0.5990  0.5990  0.7346  0.7346
  0.3934  0.6560  0.5575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.28705953
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.11604102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57497019
  PAW double counting   =      7193.38358073    -7209.91982377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.31502692
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78515627 eV

  energy without entropy =     -157.78515627  energy(sigma->0) =     -157.78515627


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




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


    POTLOK:  cpu time      1.4333: real time      1.4444
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.4483: real time     13.5601
 BZINTS: Fermi energy:   -5.914146;   80.000000 electrons
         Band energy:-0.107234E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      1.8725: real time      1.8841
    MIXING:  cpu time      0.2063: real time      0.2074
    --------------------------------------------
      LOOP:  cpu time     16.9661: real time     17.1019

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.6617134E-04  (-0.2920991E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369830     -0.767239 electrons x Angstroem
 Tr[quadrupol]      -977.750218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201357 eV
 added-field ion interaction         12.888059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21780E-01    rms(broyden)= 0.21780E-01
  rms(prec ) = 0.26222E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4284
  6.7967  6.7967  3.7403  2.8548  2.8548  1.6230  2.0257  2.0257  2.6101  2.6101
  2.2669  2.0834  1.9501  1.7561  1.7561  1.1625  1.1625  1.3401  0.2022  0.2022
  1.1204  1.1204  0.7927  0.7927  0.0033  0.1662  0.1662  1.0535  0.2985  0.2985
  0.4070  0.4070  0.9090  0.9090  0.8442  0.8442  0.5642  0.5642  0.8023  0.8023
  0.4120  0.6673  0.5233  0.5590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.29311737
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.09338070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57497130
  PAW double counting   =      7193.35439381    -7209.89055889
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.34375798
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78509010 eV

  energy without entropy =     -157.78509010  energy(sigma->0) =     -157.78509010


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




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


    POTLOK:  cpu time      1.4315: real time      1.4397
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     14.1187: real time     14.2222
 BZINTS: Fermi energy:   -5.896797;   80.000000 electrons
         Band energy:-0.107224E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      1.8763: real time      1.8904
    MIXING:  cpu time      0.1903: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time     17.6226: real time     17.7495

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1779823E-03  (-0.5887905E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367866     -0.766140 electrons x Angstroem
 Tr[quadrupol]      -977.746755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200780 eV
 added-field ion interaction         12.869583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21756E-01    rms(broyden)= 0.21756E-01
  rms(prec ) = 0.26195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3952
  3.0786  4.1084  4.1084  3.2912  3.2912  3.2990  3.2990  2.4839  2.4839  2.2056
  2.2056  2.1721  0.7814  0.6660  1.1872  1.1872  1.5086  0.6711  0.6711  1.0524
  1.0524  0.9850  0.9850  0.0109  0.0796  0.0796  1.0240  0.8907  0.8907  0.6635
  0.6635  0.3821  0.3821  0.3472  0.3472  0.5553  0.5553  0.6511  0.6511  0.8596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.27521772
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.17554607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57504231
  PAW double counting   =      7193.38699378    -7209.92322429
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.24387653
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78526808 eV

  energy without entropy =     -157.78526808  energy(sigma->0) =     -157.78526808


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




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


    POTLOK:  cpu time      1.4252: real time      1.4338
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     17.5713: real time     17.7334
 BZINTS: Fermi energy:   -5.906220;   80.000000 electrons
         Band energy:-0.107188E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.8698: real time      1.8840
    MIXING:  cpu time      0.1850: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time     21.0576: real time     21.2443

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.8946722E-03  (-0.9150999E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.370521     -0.767626 electrons x Angstroem
 Tr[quadrupol]      -977.873365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201560 eV
 added-field ion interaction         12.894558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21354E-01    rms(broyden)= 0.21354E-01
  rms(prec ) = 0.25804E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4290
  5.4571  5.4571  3.5828  3.3035  3.3035  2.6995  2.6995  2.2168  2.2168  2.4398
  2.4398  2.0004  1.3029  1.3029  0.8682  0.8682  0.4024  1.4934  1.1176  1.1176
  0.2596  0.2596  0.0372  0.0016  0.9626  0.9626  0.5874  0.5874  0.3174  0.3174
  1.0271  0.8801  0.8801  0.8390  0.8390  0.6407  0.6407  0.5366  0.5366  0.5933
  0.5933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.29941301
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.55919405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57565191
  PAW double counting   =      7193.29311676    -7209.82921475
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.88427129
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78437341 eV

  energy without entropy =     -157.78437341  energy(sigma->0) =     -157.78437341


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




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


    POTLOK:  cpu time      1.4081: real time      1.4178
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.2587: real time     20.4326
 BZINTS: Fermi energy:   -5.900958;   80.000000 electrons
         Band energy:-0.107174E+04;  BLOECHL correction:   -0.001073
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      1.9105: real time      1.9255
    MIXING:  cpu time      0.1953: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time     23.7818: real time     23.9815

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1752041E-02  (-0.1360942E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3221989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.374266     -0.769724 electrons x Angstroem
 Tr[quadrupol]      -977.912487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202663 eV
 added-field ion interaction         12.929792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14620E-01    rms(broyden)= 0.14619E-01
  rms(prec ) = 0.17805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4080
  5.2098  5.2098  3.3723  3.3213  3.3213  2.9802  2.9802  2.5940  2.2611  2.2611
  2.2294  0.9198  0.9198  2.0176  0.4283  1.3494  1.3494  0.9228  0.9228  1.2554
  1.2554  1.0142  1.0142  0.7650  0.7650  0.0069  0.1836  0.1836  0.0506  0.3378
  0.3378  0.8752  0.8752  0.5733  0.5733  0.6569  0.6569  0.7801  0.7801  0.6395
  0.6395  0.3460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.33354400
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.74348757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57553113
  PAW double counting   =      7193.19059350    -7209.72651131
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.73592020
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78612545 eV

  energy without entropy =     -157.78612545  energy(sigma->0) =     -157.78612545


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




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


    POTLOK:  cpu time      1.4047: real time      1.4125
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.1321: real time     18.2749
 BZINTS: Fermi energy:   -5.899242;   80.000000 electrons
         Band energy:-0.107166E+04;  BLOECHL correction:   -0.001655
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      1.9040: real time      1.9180
    MIXING:  cpu time      0.1999: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time     21.6505: real time     21.8167

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1580498E-02  (-0.6826764E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3221871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.376304     -0.770865 electrons x Angstroem
 Tr[quadrupol]      -977.939540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203265 eV
 added-field ion interaction         12.948965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13850E-01    rms(broyden)= 0.13850E-01
  rms(prec ) = 0.16996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4049
  5.2814  5.2814  3.3952  3.0340  3.0340  3.1348  3.1348  2.6086  2.3159  2.3159
  2.2351  2.0649  0.9640  0.9640  1.0954  1.0954  0.4783  1.5082  1.5082  1.1923
  1.1923  0.0238  0.0032  0.1679  0.1679  0.9385  0.9385  0.8024  0.8024  0.3465
  0.3465  0.8426  0.8426  0.4775  0.4775  0.7112  0.7112  0.5701  0.5701  0.7980
  0.7980  0.6202  0.6202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.35211538
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.84432210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57554409
  PAW double counting   =      7193.09460128    -7209.63010712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.65566246
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78770595 eV

  energy without entropy =     -157.78770595  energy(sigma->0) =     -157.78770595


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




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


    POTLOK:  cpu time      1.4000: real time      1.4095
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     17.9434: real time     18.0788
 BZINTS: Fermi energy:   -5.898475;   80.000000 electrons
         Band energy:-0.107168E+04;  BLOECHL correction:   -0.002069
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      1.9104: real time      1.9217
    MIXING:  cpu time      0.2084: real time      0.2096
    --------------------------------------------
      LOOP:  cpu time     21.4715: real time     21.6289

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.6218810E-03  (-0.3075756E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.377417     -0.771489 electrons x Angstroem
 Tr[quadrupol]      -977.978156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203594 eV
 added-field ion interaction         12.959436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13737E-01    rms(broyden)= 0.13737E-01
  rms(prec ) = 0.16787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4018
  5.2280  5.2280  3.2816  3.2919  3.2919  3.1080  3.1080  2.3070  2.3070  2.3346
  2.3346  1.1510  1.1510  0.6406  1.1419  1.1419  1.6952  1.6952  1.8185  0.0023
  0.0813  0.0813  1.1648  1.1648  0.8348  0.8348  0.9118  0.9118  0.2762  0.2762
  0.5267  0.5267  0.4007  0.4007  0.7937  0.7937  0.8759  0.8759  0.5617  0.5617
  0.7001  0.7001  0.5822  0.5822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.36225794
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.82937382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57556103
  PAW double counting   =      7193.09247031    -7209.62802147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.68134681
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78832783 eV

  energy without entropy =     -157.78832783  energy(sigma->0) =     -157.78832783


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.4024: real time      1.4102
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     15.4596: real time     15.5853
 BZINTS: Fermi energy:   -5.898463;   80.000000 electrons
         Band energy:-0.107168E+04;  BLOECHL correction:   -0.002148
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9033: real time      1.9161
    MIXING:  cpu time      0.1931: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time     18.9676: real time     19.1150

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1153781E-03  (-0.8966200E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3222706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.377532     -0.771553 electrons x Angstroem
 Tr[quadrupol]      -977.981473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203628 eV
 added-field ion interaction         12.960520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13684E-01    rms(broyden)= 0.13684E-01
  rms(prec ) = 0.16721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3835
  4.9333  4.9333  3.6044  3.1318  3.1318  3.0285  2.6905  2.6905  2.2710  2.0215
  1.9583  1.9583  0.6827  0.9562  0.9562  1.1071  1.1071  1.2870  1.2870  1.1483
  0.8071  0.8071  0.3065  0.3065  0.0394  0.0081  0.2097  0.2097  0.5527  0.5527
  0.9735  0.4171  0.4171  0.8095  0.8095  0.8592  0.4420  0.6351  0.6351  0.6578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.36330755
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.83129230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57554426
  PAW double counting   =      7193.09847676    -7209.63403853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.68056594
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78844321 eV

  energy without entropy =     -157.78844321  energy(sigma->0) =     -157.78844321


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.4073: real time      1.4145
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.5854: real time     17.7348
 BZINTS: Fermi energy:   -5.891758;   80.000000 electrons
         Band energy:-0.107166E+04;  BLOECHL correction:   -0.008442
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      1.9193: real time      1.9313
    MIXING:  cpu time      0.1828: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time     21.1044: real time     21.2742

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1055255E-01  (-0.3586536E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3099321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.384767     -0.775606 electrons x Angstroem
 Tr[quadrupol]      -978.110982

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205772 eV
 added-field ion interaction         13.028594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71177E-01    rms(broyden)= 0.71176E-01
  rms(prec ) = 0.88499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3781
  4.8745  4.8745  3.6976  3.2833  3.2833  1.4907  2.9716  2.6653  2.6653  2.0029
  2.0029  2.0089  1.8996  1.0035  1.0035  1.4323  1.4323  1.0321  1.0321  0.2952
  0.2952  0.6739  0.6739  0.0003  0.1111  0.1111  1.1119  0.1392  0.8156  0.8156
  0.3686  0.3686  0.8998  0.8998  0.7476  0.7476  0.5388  0.5388  0.4592  0.6447
  0.5894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.42923686
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.92648877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57574159
  PAW double counting   =      7193.08873719    -7209.62436143
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.66198620
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79899576 eV

  energy without entropy =     -157.79899576  energy(sigma->0) =     -157.79899576


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.4046: real time      1.4127
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.2892: real time     20.4879
 BZINTS: Fermi energy:   -5.869250;   80.000000 electrons
         Band energy:-0.107100E+04;  BLOECHL correction:   -0.006878
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      1.9100: real time      1.9348
    MIXING:  cpu time      0.1924: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time     23.8054: real time     24.0392

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1587246E-01  (-0.8137157E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098663 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.395535     -0.781637 electrons x Angstroem
 Tr[quadrupol]      -978.372349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208985 eV
 added-field ion interaction         13.129900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72228E-01    rms(broyden)= 0.72228E-01
  rms(prec ) = 0.89362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3784
  4.5013  4.5013  2.5985  2.5985  3.7147  3.4215  3.4215  2.6733  2.6733  2.2334
  2.2334  2.0809  1.4853  1.4853  1.0146  1.0146  1.0405  1.0405  1.3201  1.2417
  1.2417  0.3178  0.3178  0.9022  0.9022  0.5957  0.5957  0.0004  0.1150  0.1150
  0.0751  0.8501  0.4380  0.4380  0.7283  0.7283  0.5905  0.5905  0.3991  0.4508
  0.6043  0.6043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.52733069
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.70334540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57595133
  PAW double counting   =      7192.93966959    -7209.47505696
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.99954246
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81486822 eV

  energy without entropy =     -157.81486822  energy(sigma->0) =     -157.81486822


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.4043: real time      1.4180
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.7795: real time     18.9209
 BZINTS: Fermi energy:   -5.875459;   80.000000 electrons
         Band energy:-0.107118E+04;  BLOECHL correction:   -0.007138
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      1.9270: real time      1.9385
    MIXING:  cpu time      0.1996: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time     22.3195: real time     22.4871

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.4162680E-02  (-0.2377105E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.392655     -0.780024 electrons x Angstroem
 Tr[quadrupol]      -978.294661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208123 eV
 added-field ion interaction         13.102806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72018E-01    rms(broyden)= 0.72018E-01
  rms(prec ) = 0.89239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3553
  4.8057  4.8057  2.7368  2.7368  3.7392  3.0655  3.0655  2.7489  2.7489  2.2422
  2.2422  2.0526  1.5115  1.5115  1.0219  1.0219  1.1164  1.1164  1.2682  1.2682
  0.3466  1.1386  0.8483  0.8483  0.2747  0.2747  0.5507  0.5507  0.0541  0.0038
  0.1512  0.1512  0.0807  0.6490  0.6490  0.8495  0.7567  0.7567  0.4639  0.4639
  0.4485  0.6203  0.5213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.50109852
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.49041372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57592254
  PAW double counting   =      7193.00846445    -7209.54391580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.18198653
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81070554 eV

  energy without entropy =     -157.81070554  energy(sigma->0) =     -157.81070554


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.4085: real time      1.4161
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     18.9482: real time     19.0947
 BZINTS: Fermi energy:   -5.878356;   80.000000 electrons
         Band energy:-0.107121E+04;  BLOECHL correction:   -0.007467
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      1.9202: real time      1.9323
    MIXING:  cpu time      0.2065: real time      0.2075
    --------------------------------------------
      LOOP:  cpu time     22.4928: real time     22.6602

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.3185028E-02  (-0.2341619E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.389936     -0.778501 electrons x Angstroem
 Tr[quadrupol]      -978.224077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207311 eV
 added-field ion interaction         13.077222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71862E-01    rms(broyden)= 0.71862E-01
  rms(prec ) = 0.89120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3799
  5.2449  5.2449  2.3950  3.6175  2.7991  2.7991  2.8148  2.8148  2.2165  2.2165
  1.9331  1.9331  1.9798  1.3389  1.3389  0.9877  0.9877  1.4343  1.4343  0.5670
  0.8028  0.8028  1.2193  1.1711  1.1711  0.6800  0.6800  0.1877  0.1877  0.0114
  0.0114  0.7560  0.7560  0.8133  0.7490  0.7490  0.5905  0.5905  0.4785  0.4785
  0.6256  0.3720  0.3720  0.3636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.47632595
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.43171293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57600211
  PAW double counting   =      7193.10088807    -7209.63649734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.21265137
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80752051 eV

  energy without entropy =     -157.80752051  energy(sigma->0) =     -157.80752051


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.4102: real time      1.4179
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     16.1085: real time     16.2277
 BZINTS: Fermi energy:   -5.880969;   80.000000 electrons
         Band energy:-0.107125E+04;  BLOECHL correction:   -0.007739
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      1.9197: real time      1.9311
    MIXING:  cpu time      0.1926: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time     19.6403: real time     19.7797

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2322516E-02  (-0.1442353E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.387701     -0.777249 electrons x Angstroem
 Tr[quadrupol]      -978.114134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206645 eV
 added-field ion interaction         13.056198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71482E-01    rms(broyden)= 0.71482E-01
  rms(prec ) = 0.88819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3523
  3.2575  3.2288  3.2288  3.3523  3.3523  2.8528  2.8528  2.3708  2.3708  2.0124
  2.0124  1.4446  1.4446  1.9223  1.9223  1.8645  0.5376  0.5376  0.3754  0.9389
  0.9389  1.1899  0.6318  0.6318  1.0183  1.0183  0.9970  0.9970  0.0096  0.0096
  0.6434  0.6434  0.2754  0.2754  0.3035  0.3035  0.7004  0.4665  0.5787  0.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.45596848
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.36762300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57585835
  PAW double counting   =      7193.20010982    -7209.73581815
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.25381848
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80519799 eV

  energy without entropy =     -157.80519799  energy(sigma->0) =     -157.80519799


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.4109: real time      1.4197
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     17.6211: real time     17.7502
 BZINTS: Fermi energy:   -5.880757;   80.000000 electrons
         Band energy:-0.107109E+04;  BLOECHL correction:   -0.007916
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      1.9284: real time      1.9404
    MIXING:  cpu time      0.1847: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time     21.1547: real time     21.3063

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1719065E-02  (-0.2034557E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.385594     -0.776069 electrons x Angstroem
 Tr[quadrupol]      -978.106796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206018 eV
 added-field ion interaction         13.036373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71095E-01    rms(broyden)= 0.71095E-01
  rms(prec ) = 0.88519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3554
  3.4075  3.1668  3.1668  3.2239  3.2239  2.8371  2.8371  2.4500  2.4500  2.1963
  2.1963  1.6365  1.6365  2.0295  2.0295  0.6705  0.6705  1.5315  0.2977  0.9020
  0.9020  0.9831  0.9831  1.0948  1.0948  1.0803  0.7094  0.7094  0.0093  0.0093
  0.1735  0.1735  0.5408  0.5408  0.6640  0.6640  0.7472  0.7472  0.2959  0.3893
  0.4991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43677011
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.51095349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57634257
  PAW double counting   =      7193.27438526    -7209.81003736
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.09011101
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80347893 eV

  energy without entropy =     -157.80347893  energy(sigma->0) =     -157.80347893


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.4086: real time      1.4160
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     17.2751: real time     17.4121
 BZINTS: Fermi energy:   -5.876205;   80.000000 electrons
         Band energy:-0.107092E+04;  BLOECHL correction:   -0.007501
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9249: real time      1.9363
    MIXING:  cpu time      0.1933: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time     20.8114: real time     20.9688

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3613753E-02  (-0.4534216E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3097811 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388255     -0.777559 electrons x Angstroem
 Tr[quadrupol]      -978.223333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206810 eV
 added-field ion interaction         13.061411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71135E-01    rms(broyden)= 0.71135E-01
  rms(prec ) = 0.88571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3767
  3.8138  3.1396  3.1396  3.5096  3.0381  3.0381  2.7454  2.7454  2.8042  1.5738
  1.5738  0.8848  2.1614  2.1614  2.1116  2.1116  1.6862  0.4773  1.1612  1.1612
  0.8669  0.8669  0.2071  0.9901  0.9901  0.9554  0.9554  0.8545  0.8545  0.0057
  0.0249  0.2328  0.2328  0.4366  0.4366  0.6659  0.6659  0.7086  0.7086  0.2904
  0.3811  0.4539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46101579
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.70960897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57707267
  PAW double counting   =      7193.22391273    -7209.75945156
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.92015834
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80709268 eV

  energy without entropy =     -157.80709268  energy(sigma->0) =     -157.80709268


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.4086: real time      1.4162
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     14.9582: real time     15.0714
 BZINTS: Fermi energy:   -5.873547;   80.000000 electrons
         Band energy:-0.107079E+04;  BLOECHL correction:   -0.007312
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.9174: real time      1.9285
    MIXING:  cpu time      0.2016: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time     18.4951: real time     18.6280

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1902428E-02  (-0.2056229E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388559     -0.777729 electrons x Angstroem
 Tr[quadrupol]      -978.261339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206901 eV
 added-field ion interaction         13.064267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71240E-01    rms(broyden)= 0.71240E-01
  rms(prec ) = 0.88664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
  3.6176  3.4019  3.4019  3.0416  3.0416  3.1534  3.0482  2.9909  2.9909  1.6229
  1.6229  2.2445  1.9532  1.9532  1.9805  1.9805  0.7704  0.6464  1.2504  1.2504
  0.2260  0.6850  0.6850  0.6817  0.6817  0.0057  0.0198  0.2159  0.2159  0.9041
  0.9041  1.0061  1.0061  0.9231  0.9231  0.2706  0.6900  0.6900  0.5552  0.5552
  0.3893  0.5280  0.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46378117
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.84468001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57680779
  PAW double counting   =      7193.29664918    -7209.83228211
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.78939613
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80899511 eV

  energy without entropy =     -157.80899511  energy(sigma->0) =     -157.80899511


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.4110: real time      1.4190
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     15.6405: real time     15.7564
 BZINTS: Fermi energy:   -5.873096;   80.000000 electrons
         Band energy:-0.107078E+04;  BLOECHL correction:   -0.007278
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      1.9260: real time      1.9404
    MIXING:  cpu time      0.2084: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     19.1958: real time     19.3359

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3502927E-03  (-0.1948805E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.388862     -0.777899 electrons x Angstroem
 Tr[quadrupol]      -978.267105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206991 eV
 added-field ion interaction         13.067120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71231E-01    rms(broyden)= 0.71231E-01
  rms(prec ) = 0.88657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3583
  3.5655  3.3417  3.3417  3.0204  3.0204  3.1504  3.1504  2.9291  2.9291  1.8772
  1.8772  2.2765  1.9033  1.9033  2.0657  1.8946  0.7029  0.7029  1.1337  1.1337
  0.5019  0.8497  0.8497  1.0600  1.0600  0.0030  0.0711  0.0711  0.2958  0.2958
  0.4393  0.4393  0.8828  0.8828  0.8960  0.8960  0.2952  0.6823  0.6823  0.6391
  0.6391  0.3870  0.5130  0.5130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.46654463
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.85821708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57686713
  PAW double counting   =      7193.28437727    -7209.81996590
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.77907645
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.80934540 eV

  energy without entropy =     -157.80934540  energy(sigma->0) =     -157.80934540


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.4079: real time      1.4173
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     14.4496: real time     14.5756
 BZINTS: Fermi energy:   -5.872273;   80.000000 electrons
         Band energy:-0.107075E+04;  BLOECHL correction:   -0.007182
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      1.9188: real time      1.9330
    MIXING:  cpu time      0.1898: real time      0.1914
    --------------------------------------------
      LOOP:  cpu time     17.9756: real time     18.1268

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1028210E-02  (-0.4766727E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.389358     -0.778177 electrons x Angstroem
 Tr[quadrupol]      -978.280034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207139 eV
 added-field ion interaction         13.071790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71242E-01    rms(broyden)= 0.71242E-01
  rms(prec ) = 0.88662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4655
  3.9661  4.2787  4.2787  3.2623  3.2623  2.5398  2.5398  2.7847  2.7847  2.5171
  2.4239  2.0855  2.0855  0.7669  0.7669  1.1843  1.1843  1.7792  0.3187  0.9161
  0.9161  1.3387  1.3387  1.0126  1.0126  0.5428  0.5428  0.0005  0.0493  0.4577
  0.4577  0.2431  0.2431  0.8655  0.8655  0.6189  0.6189  0.6234  0.6234  0.5240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.47106591
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.88983086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57675165
  PAW double counting   =      7193.25050163    -7209.78608655
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.75290039
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.81037361 eV

  energy without entropy =     -157.81037361  energy(sigma->0) =     -157.81037361


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.4057: real time      1.4130
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.9501: real time     17.0764
 BZINTS: Fermi energy:   -5.878681;   80.000000 electrons
         Band energy:-0.107080E+04;  BLOECHL correction:   -0.008603
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      1.9201: real time      1.9326
    MIXING:  cpu time      0.1891: real time      0.1901
    --------------------------------------------
      LOOP:  cpu time     20.4743: real time     20.6214

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1301030E-01  (-0.4694240E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.380360     -0.773137 electrons x Angstroem
 Tr[quadrupol]      -978.028543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204465 eV
 added-field ion interaction         12.987128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71312E-01    rms(broyden)= 0.71312E-01
  rms(prec ) = 0.88777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4414
  3.8625  4.2907  4.2907  3.2210  3.2210  2.5474  2.5474  2.7479  2.7479  2.4931
  2.4931  2.0524  2.0524  2.0293  1.2508  1.2508  0.7202  0.7202  0.3749  1.1420
  1.1420  1.2568  0.7102  0.7102  1.1363  0.8387  0.8387  0.0000  0.0934  0.0934
  0.5624  0.5624  0.8258  0.8258  0.2290  0.5117  0.5117  0.6358  0.6358  0.4301
  0.4902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.38907828
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.75218745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57710927
  PAW double counting   =      7193.43857593    -7209.97455361
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.79551073
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79736331 eV

  energy without entropy =     -157.79736331  energy(sigma->0) =     -157.79736331


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.4058: real time      1.4136
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.8084: real time     18.9464
 BZINTS: Fermi energy:   -5.877984;   80.000000 electrons
         Band energy:-0.107069E+04;  BLOECHL correction:   -0.008630
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      1.9172: real time      1.9296
    MIXING:  cpu time      0.1951: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time     22.3356: real time     22.4948

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1900132E-03  (-0.5434722E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.378842     -0.772287 electrons x Angstroem
 Tr[quadrupol]      -978.001216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204015 eV
 added-field ion interaction         12.972845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71223E-01    rms(broyden)= 0.71223E-01
  rms(prec ) = 0.88705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4371
  4.3176  4.3970  4.3970  3.5286  2.5397  2.5397  2.9597  2.7370  2.7370  2.4449
  2.4449  0.8772  0.8772  1.9677  1.9677  1.2748  1.2748  1.9267  0.3616  1.3810
  1.2136  1.2136  0.7794  0.7794  1.1457  0.1435  0.1435  0.0001  0.0390  0.5967
  0.5967  0.7904  0.7904  0.2614  0.8187  0.8187  0.5539  0.5539  0.4390  0.6185
  0.6185  0.4923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.37524483
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.84522380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57720146
  PAW double counting   =      7193.46509167    -7210.00115467
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.68845778
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79717330 eV

  energy without entropy =     -157.79717330  energy(sigma->0) =     -157.79717330


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.4063: real time      1.4141
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.4566: real time     14.5624
 BZINTS: Fermi energy:   -5.878199;   80.000000 electrons
         Band energy:-0.107075E+04;  BLOECHL correction:   -0.008633
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      1.9248: real time      1.9367
    MIXING:  cpu time      0.1968: real time      0.1978
    --------------------------------------------
      LOOP:  cpu time     17.9942: real time     18.1208

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.7043133E-04  (-0.9738746E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3098456 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.379883     -0.772870 electrons x Angstroem
 Tr[quadrupol]      -978.003622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204323 eV
 added-field ion interaction         12.982639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71241E-01    rms(broyden)= 0.71241E-01
  rms(prec ) = 0.88723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4070
  4.1823  3.9891  3.9891  1.4982  3.3016  2.7645  2.7645  2.8116  2.6428  2.6428
  2.4773  2.2628  2.2628  1.1306  1.1306  1.8795  1.8795  0.3765  1.3493  1.2511
  1.2511  0.9086  0.9086  0.5523  0.5523  1.1494  0.1369  0.9182  0.9182  0.1256
  0.1256  0.0003  0.6402  0.6402  0.2173  0.7772  0.7772  0.5359  0.5359  0.6182
  0.6182  0.5031  0.5031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.38473149
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.79700144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57726533
  PAW double counting   =      7193.47105968    -7210.00709846
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.74618448
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79710287 eV

  energy without entropy =     -157.79710287  energy(sigma->0) =     -157.79710287


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.4043: real time      1.4117
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.4542: real time     13.5539
 BZINTS: Fermi energy:   -5.881717;   80.000000 electrons
         Band energy:-0.107091E+04;  BLOECHL correction:   -0.003597
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      1.9017: real time      1.9133
    MIXING:  cpu time      0.2048: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time     16.9741: real time     17.0942

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.7585335E-02  (-0.5902123E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3223714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.378474     -0.772081 electrons x Angstroem
 Tr[quadrupol]      -977.943998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203906 eV
 added-field ion interaction         12.969385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13422E-01    rms(broyden)= 0.13418E-01
  rms(prec ) = 0.16246E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3832
  3.4382  4.2670  4.2670  1.6730  3.3529  2.4736  2.4736  2.8428  2.7062  2.7062
  2.4657  2.2170  2.2170  1.2505  1.2505  1.7135  1.7135  0.5202  0.5202  1.0631
  1.0631  1.3227  1.3227  1.1195  1.1195  0.2773  0.7659  0.7659  0.4114  0.4114
  0.0003  0.1126  0.1126  0.1115  1.0693  0.8702  0.8702  0.5391  0.5391  0.7691
  0.4788  0.5198  0.5599  0.5988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.37189370
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.61637874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57716784
  PAW double counting   =      7193.47589822    -7210.01202563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1070.90619792
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78951753 eV

  energy without entropy =     -157.78951753  energy(sigma->0) =     -157.78951753


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.4045: real time      1.4120
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     16.6154: real time     16.7387
 BZINTS: Fermi energy:   -5.885073;   80.000000 electrons
         Band energy:-0.107103E+04;  BLOECHL correction:   -0.008745
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      1.9208: real time      1.9321
    MIXING:  cpu time      0.1933: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time     20.1436: real time     20.2868

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6019478E-02  (-0.3388566E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3227687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.377943     -0.771783 electrons x Angstroem
 Tr[quadrupol]      -977.846810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203749 eV
 added-field ion interaction         12.964388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10741E-01    rms(broyden)= 0.10740E-01
  rms(prec ) = 0.13000E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4403
  4.3458  4.0155  4.0155  3.2535  3.2535  1.5593  2.9886  1.7560  1.7560  2.6249
  2.6249  2.2954  2.2954  1.7704  1.7704  1.7022  0.5203  1.2212  1.2212  0.9073
  0.9073  0.6563  0.6563  1.1544  1.1544  0.9795  0.9795  0.9579  0.0001  0.0410
  0.6866  0.1393  0.3079  0.3079  0.4260  0.4260  0.4572  0.4572  0.5098  0.5098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.36705396
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43820.49014493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57735695
  PAW double counting   =      7193.48391069    -7210.01942554
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.03441315
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.79553701 eV

  energy without entropy =     -157.79553701  energy(sigma->0) =     -157.79553701


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.4035: real time      1.4114
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     17.4433: real time     17.5733
 BZINTS: Fermi energy:   -5.897624;   80.000000 electrons
         Band energy:-0.107171E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.8728: real time      1.8841
    MIXING:  cpu time      0.1878: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time     20.9141: real time     21.0642

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1145012E-01  (-0.9725359E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3292845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.372565     -0.768771 electrons x Angstroem
 Tr[quadrupol]      -977.644817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202162 eV
 added-field ion interaction         12.913789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21883E-01    rms(broyden)= 0.21882E-01
  rms(prec ) = 0.26211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  5.0036  5.0036  3.2424  3.2424  3.3193  2.8009  2.5971  2.5971  2.3405  2.3405
  1.2994  1.2994  1.4572  1.4572  1.7407  1.7407  1.1749  1.1749  1.5759  0.4788
  0.4788  0.7600  0.7600  1.1424  1.0995  1.0995  0.9466  0.0006  0.3809  0.3809
  0.6849  0.6849  0.0477  0.3091  0.3091  0.2970  0.5839  0.5839  0.4378  0.5606
  0.4980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.31804247
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.75341361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57727794
  PAW double counting   =      7193.47754895    -7210.01309232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.71057531
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78408689 eV

  energy without entropy =     -157.78408689  energy(sigma->0) =     -157.78408689


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.4142: real time      1.4221
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.4878: real time     17.7395
 BZINTS: Fermi energy:   -5.897536;   80.000000 electrons
         Band energy:-0.107185E+04;  BLOECHL correction:   -0.001427
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.9047: real time      1.9162
    MIXING:  cpu time      0.1955: real time      0.1971
    --------------------------------------------
      LOOP:  cpu time     21.0116: real time     21.2843

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2533071E-02  (-0.4259686E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3221706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.379700     -0.772768 electrons x Angstroem
 Tr[quadrupol]      -977.896034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204269 eV
 added-field ion interaction         12.980921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14638E-01    rms(broyden)= 0.14637E-01
  rms(prec ) = 0.17746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4345
  4.5521  4.5521  3.9138  3.9138  3.6210  3.1265  2.5761  2.5761  1.5209  1.5209
  2.2144  2.2144  1.3232  1.3232  1.7082  1.7082  0.6438  0.6438  1.6060  1.1873
  1.1873  1.1034  1.1034  0.7500  0.7500  1.1042  0.5724  0.5724  1.0247  0.7366
  0.7366  0.8599  0.0009  0.0899  0.1450  0.1450  0.5976  0.5976  0.3324  0.4417
  0.4417  0.5125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.38306668
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.67773880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57613650
  PAW double counting   =      7193.34761026    -7209.88356798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.85225161
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78661997 eV

  energy without entropy =     -157.78661997  energy(sigma->0) =     -157.78661997


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.4581: real time      1.4658
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     17.4507: real time     17.5855
 BZINTS: Fermi energy:   -5.893801;   80.000000 electrons
         Band energy:-0.107245E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8741: real time      1.8857
    MIXING:  cpu time      0.2017: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time     20.9903: real time     21.1455

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1992369E-02  (-0.4569619E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.368947     -0.766745 electrons x Angstroem
 Tr[quadrupol]      -977.572864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201098 eV
 added-field ion interaction         12.879755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22289E-01    rms(broyden)= 0.22288E-01
  rms(prec ) = 0.26729E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4590
  4.8167  4.8167  3.9013  3.9013  3.3869  3.3869  2.1855  2.1855  2.7869  2.4288
  2.3047  2.3047  0.7721  0.7721  1.1905  1.1905  1.3036  1.3036  1.6528  1.6138
  1.4690  1.4690  0.6841  0.6841  1.0049  1.0049  0.7706  0.7706  0.9337  0.5625
  0.5625  0.0010  0.0842  0.0842  0.1250  0.7728  0.7728  0.5967  0.5967  0.3414
  0.3414  0.4507  0.4507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.28507278
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.97779370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57818946
  PAW double counting   =      7193.71347651    -7210.24930626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.45439138
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78462760 eV

  energy without entropy =     -157.78462760  energy(sigma->0) =     -157.78462760


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.4608: real time      1.4692
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     19.2760: real time     19.4282
 BZINTS: Fermi energy:   -5.882571;   80.000000 electrons
         Band energy:-0.107251E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8719: real time      1.8902
    MIXING:  cpu time      0.2059: real time      0.2074
    --------------------------------------------
      LOOP:  cpu time     22.8206: real time     23.0011

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.6393890E-03  (-0.2179590E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3293222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.373244     -0.769152 electrons x Angstroem
 Tr[quadrupol]      -977.715119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202362 eV
 added-field ion interaction         12.920184 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22447E-01    rms(broyden)= 0.22447E-01
  rms(prec ) = 0.26878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4343
  4.8877  4.8877  3.9086  3.9086  3.4695  3.4695  2.7319  2.4808  2.4808  1.3803
  1.3803  1.7818  1.7818  1.8194  1.8194  0.5965  1.6172  1.4875  1.4875  0.5740
  0.5740  1.2023  1.2023  1.0213  1.0213  0.6842  0.6842  1.0493  1.0493  0.7430
  0.7430  0.9024  0.0003  0.0701  0.0701  0.3283  0.3283  0.7372  0.2597  0.3419
  0.5745  0.5745  0.4983  0.4983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.32423694
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.95828870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57829446
  PAW double counting   =      7193.68390210    -7210.21952576
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.51273225
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78398821 eV

  energy without entropy =     -157.78398821  energy(sigma->0) =     -157.78398821


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.4323: real time      1.4422
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     16.9499: real time     17.0838
 BZINTS: Fermi energy:   -5.875991;   80.000000 electrons
         Band energy:-0.107222E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8697: real time      1.8818
    MIXING:  cpu time      0.1911: real time      0.1921
    --------------------------------------------
      LOOP:  cpu time     20.4529: real time     20.6100

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.9053645E-03  (-0.7238134E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3293367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367313     -0.765830 electrons x Angstroem
 Tr[quadrupol]      -977.574580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200618 eV
 added-field ion interaction         12.864381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22677E-01    rms(broyden)= 0.22677E-01
  rms(prec ) = 0.27015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5018
  4.8866  4.8866  2.2093  2.2093  3.9086  3.3127  3.3127  2.0851  2.0851  2.4190
  2.4190  2.3748  1.5062  1.5062  1.8106  1.8106  1.7729  1.7421  1.7421  1.1206
  1.1206  0.5601  0.5601  0.1582  1.0097  1.0097  0.0049  0.8404  0.8404  0.8734
  0.0775  0.1906  0.1906  0.5570  0.5570  0.2820  0.6624  0.5425  0.4347  0.4810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.27017888
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.20244320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57796426
  PAW double counting   =      7193.78882694    -7210.32452760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.21501784
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78489357 eV

  energy without entropy =     -157.78489357  energy(sigma->0) =     -157.78489357


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.4069: real time      1.4176
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     17.7649: real time     17.9072
 BZINTS: Fermi energy:   -5.881627;   80.000000 electrons
         Band energy:-0.107204E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8766: real time      1.8881
    MIXING:  cpu time      0.1841: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time     21.2381: real time     21.4038

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1541475E-02  (-0.4146365E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.355837     -0.759402 electrons x Angstroem
 Tr[quadrupol]      -977.289105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197264 eV
 added-field ion interaction         12.756403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22109E-01    rms(broyden)= 0.22109E-01
  rms(prec ) = 0.26501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4437
  4.5086  3.6801  3.6801  3.4415  2.9390  2.9390  2.5543  2.5543  1.9008  1.9008
  1.4510  1.4510  2.4064  2.4064  1.7911  1.7911  1.8195  0.6838  0.6838  1.4907
  1.4907  1.0267  1.0267  0.6749  0.6749  0.0012  0.9607  0.9607  0.0872  0.2583
  0.2583  0.8768  0.5762  0.5762  0.7217  0.7217  0.2841  0.4413  0.4413  0.5293
  0.5293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.16555457
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.27301137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57722896
  PAW double counting   =      7193.81829625    -7210.35480284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.03982561
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78643505 eV

  energy without entropy =     -157.78643505  energy(sigma->0) =     -157.78643505


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.3977: real time      1.4057
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     19.4261: real time     19.5949
 BZINTS: Fermi energy:   -5.884906;   80.000000 electrons
         Band energy:-0.107188E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8684: real time      1.8825
    MIXING:  cpu time      0.1926: real time      0.1945
    --------------------------------------------
      LOOP:  cpu time     22.8907: real time     23.0836

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.8514245E-03  (-0.1094705E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295339 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.349392     -0.755792 electrons x Angstroem
 Tr[quadrupol]      -977.109723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195393 eV
 added-field ion interaction         12.695769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22145E-01    rms(broyden)= 0.22145E-01
  rms(prec ) = 0.26505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4460
  3.9979  3.8184  3.8184  3.5750  1.9164  1.9164  2.9428  2.9428  2.2648  2.2648
  2.6646  2.2543  2.2543  2.2144  1.3318  1.3318  1.7236  1.6355  1.6355  1.4900
  1.4900  0.6333  0.6333  0.6743  0.6743  1.1633  0.0005  0.0864  0.2571  0.2571
  0.8049  0.8049  0.7751  0.6693  0.6693  0.5440  0.5440  0.2845  0.2853  0.5536
  0.4329  0.4991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.10679132
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.37506850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57694051
  PAW double counting   =      7193.86254547    -7210.39927977
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.87934049
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78728647 eV

  energy without entropy =     -157.78728647  energy(sigma->0) =     -157.78728647


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.4012: real time      1.4105
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     19.7857: real time     19.9363
 BZINTS: Fermi energy:   -5.871988;   80.000000 electrons
         Band energy:-0.107186E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8776: real time      1.8891
    MIXING:  cpu time      0.2011: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time     23.2714: real time     23.4440

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.5536775E-03  (-0.2295631E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3293867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.353608     -0.758154 electrons x Angstroem
 Tr[quadrupol]      -977.185743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196616 eV
 added-field ion interaction         12.735433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21932E-01    rms(broyden)= 0.21932E-01
  rms(prec ) = 0.26298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  4.1754  4.1754  4.0167  3.5256  2.1200  2.1200  2.8889  2.8889  2.3002  2.3002
  2.6138  2.1806  2.1806  2.2663  1.8745  1.1910  1.1910  1.0099  1.0099  1.5085
  1.5085  0.5872  0.5872  1.2779  1.2779  1.2849  0.0007  0.3074  0.3074  0.9268
  0.9268  0.7015  0.7015  0.0785  0.5079  0.5079  0.6956  0.6956  0.2701  0.5618
  0.3255  0.3938  0.5076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.14523231
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.43130352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57680413
  PAW double counting   =      7193.77931339    -7210.31544708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.86145702
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78673279 eV

  energy without entropy =     -157.78673279  energy(sigma->0) =     -157.78673279


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.3988: real time      1.4068
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     17.7712: real time     17.9154
 BZINTS: Fermi energy:   -5.889141;   80.000000 electrons
         Band energy:-0.107227E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.8733: real time      1.8877
    MIXING:  cpu time      0.2082: real time      0.2101
    --------------------------------------------
      LOOP:  cpu time     21.2578: real time     21.4262

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1095894E-02  (-0.1224025E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294909 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.348827     -0.755476 electrons x Angstroem
 Tr[quadrupol]      -976.906876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195230 eV
 added-field ion interaction         12.690450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21604E-01    rms(broyden)= 0.21604E-01
  rms(prec ) = 0.26057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4502
  4.2568  4.2568  4.0089  3.4818  1.9457  1.9457  2.8386  2.8386  2.7180  2.7180
  2.6205  2.3839  1.4089  1.4089  1.9033  1.9033  1.9139  1.5802  1.5802  0.5493
  0.5493  1.4399  1.4399  1.2924  0.8150  0.8150  0.5284  0.5284  0.0005  0.9382
  0.9382  0.7981  0.7981  0.0535  0.4018  0.4018  0.6801  0.6801  0.2672  0.2672
  0.4316  0.4316  0.5399  0.5093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.10163544
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.98385321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57567934
  PAW double counting   =      7193.49815738    -7210.03410782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.26546481
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78782869 eV

  energy without entropy =     -157.78782869  energy(sigma->0) =     -157.78782869


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.3994: real time      1.4080
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.6079: real time     17.7493
 BZINTS: Fermi energy:   -5.890049;   80.000000 electrons
         Band energy:-0.107232E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8753: real time      1.8867
    MIXING:  cpu time      0.1899: real time      0.1910
    --------------------------------------------
      LOOP:  cpu time     21.0783: real time     21.2408

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.4148225E-03  (-0.3990109E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.346426     -0.754131 electrons x Angstroem
 Tr[quadrupol]      -976.780078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194535 eV
 added-field ion interaction         12.667863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21542E-01    rms(broyden)= 0.21542E-01
  rms(prec ) = 0.26010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5283
  4.4904  4.4904  4.4011  4.4011  2.9265  2.9265  2.1316  2.1316  2.6890  2.6890
  2.4409  2.4409  2.1088  1.8842  1.8842  1.2448  1.2448  1.3897  1.3897  0.5572
  0.5572  1.1771  1.0012  1.0012  0.6690  0.6690  0.8453  0.8453  0.0000  0.2396
  0.2396  0.1208  0.1790  0.7682  0.4036  0.4036  0.6425  0.5828  0.4628  0.4628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07974287
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.91041062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57539021
  PAW double counting   =      7193.45216412    -7209.98811271
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.31714237
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78824351 eV

  energy without entropy =     -157.78824351  energy(sigma->0) =     -157.78824351


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.4001: real time      1.4077
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     16.1293: real time     16.2522
 BZINTS: Fermi energy:   -5.877446;   80.000000 electrons
         Band energy:-0.107195E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      1.8707: real time      1.8815
    MIXING:  cpu time      0.1867: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time     19.5923: real time     19.7354

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.5650506E-03  (-0.8684867E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3294519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.348758     -0.755437 electrons x Angstroem
 Tr[quadrupol]      -976.900090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195210 eV
 added-field ion interaction         12.689802 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21897E-01    rms(broyden)= 0.21897E-01
  rms(prec ) = 0.26259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5367
  5.0163  4.4894  4.4894  3.9078  2.7595  2.7595  3.0206  3.0206  2.2749  2.2749
  1.5909  1.5909  2.3880  2.1395  2.1395  2.1170  0.6850  0.6850  1.5175  1.5175
  1.3231  1.3231  1.0105  1.0105  0.4542  0.4542  0.8425  0.8425  0.0015  0.0378
  0.1978  0.1978  0.4713  0.4713  0.8153  0.4283  0.4283  0.5040  0.5487  0.5487
  0.7085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.10100783
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.30236666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57577316
  PAW double counting   =      7193.54875631    -7210.08441907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.94655502
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78767846 eV

  energy without entropy =     -157.78767846  energy(sigma->0) =     -157.78767846


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.4001: real time      1.4077
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     17.2779: real time     17.4051
 BZINTS: Fermi energy:   -5.879678;   80.000000 electrons
         Band energy:-0.107178E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8782: real time      1.8895
    MIXING:  cpu time      0.1903: real time      0.1919
    --------------------------------------------
      LOOP:  cpu time     20.7526: real time     20.9002

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.6440553E-03  (-0.3308190E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.353296     -0.757979 electrons x Angstroem
 Tr[quadrupol]      -977.117984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196526 eV
 added-field ion interaction         12.732496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20914E-01    rms(broyden)= 0.20914E-01
  rms(prec ) = 0.25393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5403
  4.9084  4.6165  4.6165  3.4188  3.4188  3.4455  2.7571  2.7571  1.8302  1.8302
  2.6483  2.5653  2.5653  2.1288  1.6838  1.6838  0.6922  0.6922  1.5139  1.5139
  1.3119  1.3119  0.9283  0.9283  0.9503  0.9503  0.4380  0.4380  0.0005  0.8306
  0.6456  0.6456  0.0554  0.2781  0.2781  0.2642  0.4531  0.4531  0.7027  0.5951
  0.4854  0.4622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.14238536
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.50967469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57517139
  PAW double counting   =      7193.43666059    -7209.97252024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.77918180
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78703441 eV

  energy without entropy =     -157.78703441  energy(sigma->0) =     -157.78703441


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.4008: real time      1.4124
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     19.4455: real time     19.5941
 BZINTS: Fermi energy:   -5.883775;   80.000000 electrons
         Band energy:-0.107177E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8804: real time      1.8949
    MIXING:  cpu time      0.2016: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time     22.9343: real time     23.1103

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.9045407E-03  (-0.2071195E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359112     -0.761236 electrons x Angstroem
 Tr[quadrupol]      -977.361007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198218 eV
 added-field ion interaction         12.787219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20563E-01    rms(broyden)= 0.20563E-01
  rms(prec ) = 0.25110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5306
  4.9632  4.6434  4.6434  2.8752  2.8752  3.3882  3.3882  3.3795  1.8724  1.8724
  2.6494  2.4385  2.4385  2.2612  1.5711  1.5711  0.6968  0.6968  1.4919  1.4919
  1.3760  1.3760  0.9009  0.9009  0.9597  0.9597  0.9251  0.9251  0.4257  0.4257
  0.9148  0.0008  0.0770  0.1844  0.1844  0.4832  0.4832  0.4224  0.4224  0.6167
  0.6167  0.5374  0.4892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19541630
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.57445612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57525674
  PAW double counting   =      7193.52543539    -7210.06133786
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.76656931
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78612987 eV

  energy without entropy =     -157.78612987  energy(sigma->0) =     -157.78612987


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.4007: real time      1.4089
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     17.2534: real time     17.4115
 BZINTS: Fermi energy:   -5.886296;   80.000000 electrons
         Band energy:-0.107177E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8731: real time      1.8876
    MIXING:  cpu time      0.2082: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     20.7411: real time     20.9239

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1363563E-04  (-0.1231445E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295253 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359189     -0.761279 electrons x Angstroem
 Tr[quadrupol]      -977.328362

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198241 eV
 added-field ion interaction         12.787940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20593E-01    rms(broyden)= 0.20593E-01
  rms(prec ) = 0.25132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4886
  5.2145  4.4948  4.4948  2.9255  2.9255  3.4001  3.4001  3.3123  1.8744  1.8744
  2.5647  2.4065  2.4065  2.2358  1.6905  1.6905  0.6241  0.6241  1.4168  1.4168
  1.2991  1.2991  0.9302  0.9302  0.9482  0.9482  0.0773  0.0773  0.0022  0.3448
  0.3448  0.8833  0.8482  0.8482  0.5514  0.5514  0.2154  0.2154  0.6308  0.6308
  0.4451  0.4451  0.5949  0.4448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19611414
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.57259122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57524103
  PAW double counting   =      7193.51517048    -7210.05106970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.76913321
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78614350 eV

  energy without entropy =     -157.78614350  energy(sigma->0) =     -157.78614350


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.4065: real time      1.4162
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     14.2746: real time     14.4044
 BZINTS: Fermi energy:   -5.889561;   80.000000 electrons
         Band energy:-0.107177E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8705: real time      1.8841
    MIXING:  cpu time      0.1871: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time     17.7448: real time     17.8990

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.7156747E-04  (-0.7521177E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359917     -0.761687 electrons x Angstroem
 Tr[quadrupol]      -977.292074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198453 eV
 added-field ion interaction         12.794796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20541E-01    rms(broyden)= 0.20541E-01
  rms(prec ) = 0.25080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5198
  4.4969  4.4969  2.2269  3.7851  3.7851  2.9528  2.9528  3.1178  3.1178  1.3399
  1.3399  2.3257  2.0767  2.0767  1.8274  1.8274  1.8936  1.5567  1.0146  1.0146
  0.1829  1.1299  1.1299  0.6333  0.6333  0.0004  0.0661  0.5121  0.5121  0.2970
  0.2970  1.0299  0.5795  0.5795  0.7396  0.7396  0.8618  0.4318  0.6057  0.6057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20275777
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.57652317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57512985
  PAW double counting   =      7193.41601587    -7209.95176095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.77181630
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78607193 eV

  energy without entropy =     -157.78607193  energy(sigma->0) =     -157.78607193


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.3988: real time      1.4068
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.8523: real time     19.0079
 BZINTS: Fermi energy:   -5.879787;   80.000000 electrons
         Band energy:-0.107165E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8743: real time      1.8882
    MIXING:  cpu time      0.1900: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time     22.3204: real time     22.4993

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.7727011E-03  (-0.1741175E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.352535     -0.757552 electrons x Angstroem
 Tr[quadrupol]      -977.208716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196305 eV
 added-field ion interaction         12.725336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20588E-01    rms(broyden)= 0.20588E-01
  rms(prec ) = 0.25133E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5160
  4.7942  4.7942  2.3026  3.7432  3.7432  2.8065  2.8065  3.1991  3.1991  2.4988
  2.0715  2.0715  1.7863  1.7863  1.8181  1.8181  1.3056  1.3056  1.1770  1.1770
  1.1854  1.1854  0.2134  0.6939  0.6939  0.0002  0.1101  0.1101  0.4190  0.4190
  1.0201  1.0201  0.3125  0.3125  0.3190  0.7398  0.7398  0.6142  0.6142  0.5456
  0.6843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.13544711
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.62939682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57529820
  PAW double counting   =      7193.66230475    -7210.19858018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.65204270
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78684463 eV

  energy without entropy =     -157.78684463  energy(sigma->0) =     -157.78684463


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.4004: real time      1.4093
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.7663: real time     15.8880
 BZINTS: Fermi energy:   -5.881757;   80.000000 electrons
         Band energy:-0.107189E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8712: real time      1.8834
    MIXING:  cpu time      0.1961: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time     19.2395: real time     19.3834

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2442470E-04  (-0.4092252E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.355150     -0.759017 electrons x Angstroem
 Tr[quadrupol]      -977.294146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197065 eV
 added-field ion interaction         12.749944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20678E-01    rms(broyden)= 0.20678E-01
  rms(prec ) = 0.25234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5186
  4.4208  4.4208  2.3834  3.7720  3.7720  2.8752  2.8752  3.1418  3.1418  2.8237
  1.6190  1.6190  2.0767  2.0767  1.7112  1.7112  1.0951  1.0951  0.3461  1.6864
  1.6864  1.6172  0.7028  0.7028  1.0435  1.0435  1.1660  0.0087  0.0002  0.5099
  0.5099  0.2289  0.2289  0.4352  0.4352  0.4324  0.7547  0.7547  0.7899  0.7899
  0.6830  0.5954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.15929470
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.41920404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57472364
  PAW double counting   =      7193.66351046    -7210.19998698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.88533183
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78686906 eV

  energy without entropy =     -157.78686906  energy(sigma->0) =     -157.78686906


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.4254: real time      1.4339
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     17.7723: real time     17.9116
 BZINTS: Fermi energy:   -5.884569;   80.000000 electrons
         Band energy:-0.107213E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8789: real time      1.8911
    MIXING:  cpu time      0.1962: real time      0.1972
    --------------------------------------------
      LOOP:  cpu time     21.2789: real time     21.4398

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.1519019E-03  (-0.8195421E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.358086     -0.760661 electrons x Angstroem
 Tr[quadrupol]      -977.407301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197919 eV
 added-field ion interaction         12.777561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20654E-01    rms(broyden)= 0.20654E-01
  rms(prec ) = 0.25243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5259
  4.7249  4.7249  2.7614  3.8224  3.8224  3.1975  3.1975  2.5370  2.5370  2.8048
  1.7139  1.7139  2.0769  2.0769  1.6925  1.6925  1.7427  1.7427  1.1657  1.1657
  0.3627  1.5624  1.4498  1.1113  1.1113  0.5809  0.5809  0.0403  0.0001  0.5400
  0.5400  0.1954  0.1954  0.8919  0.8919  0.4498  0.4498  0.3957  0.6973  0.6973
  0.7450  0.6057  0.6057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.18605715
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.20209103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57419158
  PAW double counting   =      7193.57846656    -7210.11513668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.12832972
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78671716 eV

  energy without entropy =     -157.78671716  energy(sigma->0) =     -157.78671716


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.4278: real time      1.4354
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.1217: real time     17.2514
 BZINTS: Fermi energy:   -5.882806;   80.000000 electrons
         Band energy:-0.107236E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8720: real time      1.8833
    MIXING:  cpu time      0.2086: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time     20.6357: real time     20.7860

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.7968774E-04  (-0.2111411E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359287     -0.761334 electrons x Angstroem
 Tr[quadrupol]      -977.455314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198269 eV
 added-field ion interaction         12.788860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20779E-01    rms(broyden)= 0.20779E-01
  rms(prec ) = 0.25382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5421
  4.8667  4.8667  2.6374  3.9431  2.9728  2.9728  3.6355  3.2267  3.2267  2.7546
  2.2201  2.2201  1.8236  1.8236  1.8641  1.8641  1.7293  1.0357  1.0357  1.5295
  1.5295  1.4523  1.1501  1.1501  0.6176  0.6176  0.1521  0.0052  0.0052  0.5991
  0.5991  0.7538  0.7538  0.2482  0.2482  0.8993  0.8993  0.4002  0.4002  0.8087
  0.5281  0.5281  0.6280  0.6280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19700612
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.97727371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57450952
  PAW double counting   =      7193.51690963    -7210.05333428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.36473912
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78679684 eV

  energy without entropy =     -157.78679684  energy(sigma->0) =     -157.78679684


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.4252: real time      1.4327
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.4516: real time     14.5647
 BZINTS: Fermi energy:   -5.883383;   80.000000 electrons
         Band energy:-0.107231E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      1.8765: real time      1.8883
    MIXING:  cpu time      0.1926: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time     17.9513: real time     18.0853

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1675725E-04  (-0.1787008E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.358885     -0.761109 electrons x Angstroem
 Tr[quadrupol]      -977.408874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198152 eV
 added-field ion interaction         12.785086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20770E-01    rms(broyden)= 0.20770E-01
  rms(prec ) = 0.25368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4822
  4.3127  3.7567  3.7567  3.4921  3.4921  3.1265  3.1265  1.1068  2.5158  1.8377
  1.8377  1.4343  1.4343  1.8825  1.8825  2.0061  1.7454  1.5517  1.5517  0.7695
  0.7695  1.2081  1.2081  0.8783  0.8783  0.0894  0.0012  0.0715  0.6591  0.6591
  1.0658  0.2979  0.3682  0.3682  0.7750  0.7750  0.7472  0.7472  0.5503  0.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19334923
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.02513177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57454492
  PAW double counting   =      7193.53451636    -7210.07095897
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.31322485
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78678009 eV

  energy without entropy =     -157.78678009  energy(sigma->0) =     -157.78678009


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.4347: real time      1.4426
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     14.9591: real time     15.0731
 BZINTS: Fermi energy:   -5.883951;   80.000000 electrons
         Band energy:-0.107243E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8766: real time      1.8884
    MIXING:  cpu time      0.1816: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time     18.4579: real time     18.5927

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1707908E-03  (-0.9540826E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296547 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.358831     -0.761079 electrons x Angstroem
 Tr[quadrupol]      -977.370300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198136 eV
 added-field ion interaction         12.784574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20725E-01    rms(broyden)= 0.20725E-01
  rms(prec ) = 0.25336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4934
  4.3192  2.0639  3.5657  3.5657  3.5301  3.5301  2.8790  2.7285  2.7285  2.4745
  2.4745  1.6509  1.6509  2.0081  2.0081  1.2973  1.2973  0.7333  0.7333  1.5852
  1.5852  0.9238  0.9238  1.4480  1.3214  0.0955  0.9256  0.9256  0.0006  0.0692
  0.9365  0.2392  0.2392  0.6278  0.6278  0.4324  0.4324  0.6289  0.6289  0.7295
  0.6620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.19285299
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.91242139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57436079
  PAW double counting   =      7193.49349312    -7210.02989377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.42546762
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78695088 eV

  energy without entropy =     -157.78695088  energy(sigma->0) =     -157.78695088


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.4264: real time      1.4348
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.4457: real time     13.5471
 BZINTS: Fermi energy:   -5.885308;   80.000000 electrons
         Band energy:-0.107240E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      1.8729: real time      1.8846
    MIXING:  cpu time      0.1923: real time      0.1935
    --------------------------------------------
      LOOP:  cpu time     16.9429: real time     17.0655

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1684858E-03  (-0.1624022E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.359783     -0.761612 electrons x Angstroem
 Tr[quadrupol]      -977.407742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198414 eV
 added-field ion interaction         12.793535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20727E-01    rms(broyden)= 0.20727E-01
  rms(prec ) = 0.25338E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4985
  4.2399  3.9687  3.9687  2.5610  2.5610  3.5021  3.5021  3.2942  0.9088  2.0811
  2.0811  2.3943  2.3943  2.0374  1.9227  1.9227  1.1426  1.1426  1.5259  1.5259
  0.7950  0.7950  0.9581  0.9581  0.1363  1.0996  1.0996  0.9446  0.9446  0.0000
  0.9604  0.6596  0.6596  0.1970  0.1970  0.2260  0.4444  0.4444  0.8286  0.6343
  0.6343  0.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.20153632
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43818.94527768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57443702
  PAW double counting   =      7193.47557836    -7210.01196262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.40121878
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78678239 eV

  energy without entropy =     -157.78678239  energy(sigma->0) =     -157.78678239


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.4299: real time      1.4384
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     16.6135: real time     16.7432
 BZINTS: Fermi energy:   -5.893778;   80.000000 electrons
         Band energy:-0.107228E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8737: real time      1.8872
    MIXING:  cpu time      0.2003: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time     20.1231: real time     20.2768

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.9205594E-03  (-0.8815931E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365357     -0.764734 electrons x Angstroem
 Tr[quadrupol]      -977.590855

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200044 eV
 added-field ion interaction         12.845975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20687E-01    rms(broyden)= 0.20687E-01
  rms(prec ) = 0.25292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5355
  5.1305  5.1305  3.0380  3.0380  3.9952  3.2103  3.2103  3.3852  0.8897  1.8436
  1.8436  2.2563  2.2563  2.2699  1.3418  1.3418  1.8416  1.8416  0.9740  0.9740
  0.7456  0.7456  1.4302  1.4302  0.1470  1.2985  1.2985  0.9718  0.9718  0.0001
  0.1419  0.2271  0.2271  0.4268  0.4268  0.6339  0.6339  0.9511  0.8735  0.6415
  0.6415  0.6744  0.6744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25234645
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.12019188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57455664
  PAW double counting   =      7193.39038133    -7209.92686909
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.27621029
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78586183 eV

  energy without entropy =     -157.78586183  energy(sigma->0) =     -157.78586183


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.4273: real time      1.4368
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.7726: real time     16.9081
 BZINTS: Fermi energy:   -5.895303;   80.000000 electrons
         Band energy:-0.107223E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8839: real time      1.8964
    MIXING:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time     20.2912: real time     20.4505

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.1339399E-04  (-0.2383291E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365688     -0.764920 electrons x Angstroem
 Tr[quadrupol]      -977.597197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200141 eV
 added-field ion interaction         12.849091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20774E-01    rms(broyden)= 0.20774E-01
  rms(prec ) = 0.25358E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5213
  5.1705  5.1705  4.2301  3.0821  3.0821  3.4304  3.1994  3.1994  1.1227  2.2712
  2.2712  2.2709  1.8268  1.8268  1.4857  1.4857  1.7401  1.7401  1.4936  1.4936
  1.0128  1.0128  0.7969  0.7969  1.2319  1.2319  0.0886  0.9359  0.9359  0.0001
  0.2389  0.2389  0.1795  0.3292  0.3292  0.2901  0.7207  0.7207  0.8731  0.8731
  0.6973  0.6312  0.6312  0.5460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25536543
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.16724328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57445490
  PAW double counting   =      7193.39115838    -7209.92768988
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.23201899
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78584844 eV

  energy without entropy =     -157.78584844  energy(sigma->0) =     -157.78584844


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.4285: real time      1.4365
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.2827: real time     14.3956
 BZINTS: Fermi energy:   -5.896051;   80.000000 electrons
         Band energy:-0.107222E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      1.8737: real time      1.8856
    MIXING:  cpu time      0.1908: real time      0.1919
    --------------------------------------------
      LOOP:  cpu time     17.7816: real time     17.9154

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.1819499E-04  (-0.3060482E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365760     -0.764960 electrons x Angstroem
 Tr[quadrupol]      -977.600816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200162 eV
 added-field ion interaction         12.849769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20740E-01    rms(broyden)= 0.20740E-01
  rms(prec ) = 0.25326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5227
  4.4277  4.4277  3.1606  3.1606  3.6417  3.6417  3.1148  1.2200  2.7268  1.1056
  1.1056  2.2657  2.0589  2.0589  1.5670  1.5670  0.9952  0.9952  1.2860  1.2860
  1.7555  0.1202  1.3959  1.3959  0.0005  0.0587  1.0683  1.0683  0.2026  0.3613
  0.3613  0.5902  0.5902  0.8777  0.8777  1.0307  1.0307  0.9773  0.5999  0.7318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25602159
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.17559294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57443648
  PAW double counting   =      7193.36465333    -7209.90113118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.22434253
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78583024 eV

  energy without entropy =     -157.78583024  energy(sigma->0) =     -157.78583024


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.4213: real time      1.4288
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     15.1082: real time     15.2226
 BZINTS: Fermi energy:   -5.894864;   80.000000 electrons
         Band energy:-0.107226E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      1.8743: real time      1.8860
    MIXING:  cpu time      0.1878: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time     18.5970: real time     18.7316

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3275182E-03  (-0.2167684E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364169     -0.764069 electrons x Angstroem
 Tr[quadrupol]      -977.492775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199696 eV
 added-field ion interaction         12.834801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20676E-01    rms(broyden)= 0.20676E-01
  rms(prec ) = 0.25260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5395
  4.7010  4.7010  2.8914  2.8914  3.5098  3.5098  3.4973  1.5617  2.6174  1.0922
  1.0922  2.2236  2.2236  2.2649  1.6371  1.6371  1.5812  1.5812  1.7881  0.9190
  0.9190  1.4636  1.4636  0.1181  0.0006  1.1238  1.1238  0.7951  0.7951  0.0641
  1.1438  0.1951  0.9380  0.9380  0.3820  0.3820  0.6579  0.6579  0.5706  0.7554
  0.7128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24152001
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.12942555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57427951
  PAW double counting   =      7193.30165045    -7209.83805187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.25625532
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78615776 eV

  energy without entropy =     -157.78615776  energy(sigma->0) =     -157.78615776


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.4205: real time      1.4289
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     17.4854: real time     17.6175
 BZINTS: Fermi energy:   -5.894302;   80.000000 electrons
         Band energy:-0.107217E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      1.8747: real time      1.8869
    MIXING:  cpu time      0.1927: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time     20.9795: real time     21.1335

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.4527737E-04  (-0.2976205E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3296033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362704     -0.763248 electrons x Angstroem
 Tr[quadrupol]      -977.367966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199267 eV
 added-field ion interaction         12.821010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20358E-01    rms(broyden)= 0.20358E-01
  rms(prec ) = 0.24968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5423
  4.7177  4.7177  2.9468  2.9468  3.4727  3.4727  1.6041  3.1322  2.7837  2.2593
  2.2593  1.1666  1.1666  2.2823  2.0316  2.0316  1.6584  1.6584  1.7571  1.1966
  1.1966  0.9675  0.9675  0.1269  0.0000  0.5691  0.5691  0.1485  0.1485  1.3380
  0.9993  0.9993  1.0754  1.0754  0.4012  0.7013  0.7013  0.4966  0.6910  0.6910
  0.7570  0.8936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.22815756
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.20661610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57422023
  PAW double counting   =      7193.28048369    -7209.81693119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.16564222
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78620304 eV

  energy without entropy =     -157.78620304  energy(sigma->0) =     -157.78620304


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.4204: real time      1.4281
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     16.4397: real time     16.5626
 BZINTS: Fermi energy:   -5.904966;   80.000000 electrons
         Band energy:-0.107201E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      1.8748: real time      1.8867
    MIXING:  cpu time      0.2070: real time      0.2081
    --------------------------------------------
      LOOP:  cpu time     19.9482: real time     20.0919

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.6047823E-03  (-0.6615907E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365523     -0.764827 electrons x Angstroem
 Tr[quadrupol]      -977.323057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200093 eV
 added-field ion interaction         12.847532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20165E-01    rms(broyden)= 0.20165E-01
  rms(prec ) = 0.24766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
  4.5752  4.5752  2.9633  2.9633  1.6077  3.4201  3.4201  3.1810  2.7937  2.5558
  2.5558  2.5476  1.1043  1.1043  1.7192  1.7192  1.9545  1.9545  1.1271  1.1271
  1.5481  1.5481  0.1305  0.0000  1.3607  1.0795  1.0795  0.8687  0.8687  0.5237
  0.5237  0.1343  0.1812  1.2561  0.4138  0.4138  1.0058  1.0058  1.0427  0.6206
  0.8528  0.7580  0.7846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25385489
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.38921216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57444447
  PAW double counting   =      7193.22726696    -7209.76374336
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1072.00833404
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78559826 eV

  energy without entropy =     -157.78559826  energy(sigma->0) =     -157.78559826


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.4172: real time      1.4244
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     16.9638: real time     17.0939
 BZINTS: Fermi energy:   -5.905055;   80.000000 electrons
         Band energy:-0.107199E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.8700: real time      1.8827
    MIXING:  cpu time      0.2105: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time     20.4676: real time     20.6193

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.4506623E-04  (-0.1781616E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365757     -0.764958 electrons x Angstroem
 Tr[quadrupol]      -977.350967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200162 eV
 added-field ion interaction         12.849740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20157E-01    rms(broyden)= 0.20157E-01
  rms(prec ) = 0.24756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5330
  4.3660  4.3660  2.9047  2.9047  1.6037  3.6546  3.6546  3.1590  3.1590  2.6670
  2.6670  2.5919  1.1015  1.1015  1.6752  1.6752  1.9247  1.9247  1.4967  1.4967
  1.0362  1.0362  0.1603  0.1603  1.4905  0.0000  1.0386  1.0386  0.7809  0.7809
  0.2094  0.2094  0.6259  0.6259  1.2726  0.4061  0.4061  1.0140  1.0140  1.0399
  0.6057  0.7656  0.7656  0.8751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25599388
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.41322063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57449098
  PAW double counting   =      7193.22722878    -7209.76371276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.98645844
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78555319 eV

  energy without entropy =     -157.78555319  energy(sigma->0) =     -157.78555319


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.4211: real time      1.4286
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     13.9356: real time     14.0449
 BZINTS: Fermi energy:   -5.904715;   80.000000 electrons
         Band energy:-0.107199E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.8790: real time      1.8910
    MIXING:  cpu time      0.1894: real time      0.1905
    --------------------------------------------
      LOOP:  cpu time     17.4319: real time     17.5617

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.1249615E-03  (-0.2693454E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.366591     -0.765425 electrons x Angstroem
 Tr[quadrupol]      -977.380143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200406 eV
 added-field ion interaction         12.857587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20142E-01    rms(broyden)= 0.20142E-01
  rms(prec ) = 0.24745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5717
  5.0932  5.0932  3.8842  2.6208  2.6208  2.9222  2.9222  1.5755  1.5755  2.7113
  2.7113  2.2466  2.2466  2.3310  2.1206  1.0301  1.0301  0.3651  0.3651  1.4453
  1.4453  1.4606  1.4606  1.4087  0.0001  1.2213  1.2213  0.2441  0.2441  0.8315
  0.8315  0.6897  0.6897  0.3190  0.7248  0.7248  0.7200  0.7200  0.5009  0.5009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26359667
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.41738418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57456289
  PAW double counting   =      7193.22732965    -7209.76378804
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.98987021
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78542823 eV

  energy without entropy =     -157.78542823  energy(sigma->0) =     -157.78542823


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.4126: real time      1.4214
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     12.9451: real time     13.0475
 BZINTS: Fermi energy:   -5.902944;   80.000000 electrons
         Band energy:-0.107193E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      1.8710: real time      1.8847
    MIXING:  cpu time      0.1878: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time     16.4230: real time     16.5500

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1035476E-03  (-0.3364168E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365572     -0.764854 electrons x Angstroem
 Tr[quadrupol]      -977.362930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200107 eV
 added-field ion interaction         12.847993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20091E-01    rms(broyden)= 0.20091E-01
  rms(prec ) = 0.24691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5867
  5.1276  5.1276  2.5933  2.5933  3.7201  3.3070  3.3070  0.9912  1.7832  1.7832
  2.5848  2.5848  2.2742  2.2742  2.3648  2.0830  1.0768  1.0768  0.2488  1.4651
  1.4651  1.4348  1.4348  1.3917  1.3917  1.1873  0.0001  0.7958  0.7958  0.9049
  0.9049  0.2015  0.2015  0.3099  0.3099  0.8730  0.7091  0.7091  0.5683  0.5683
  0.5286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25430142
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.47008427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57429639
  PAW double counting   =      7193.15597705    -7209.69255883
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.92758853
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78553178 eV

  energy without entropy =     -157.78553178  energy(sigma->0) =     -157.78553178


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.5365: real time      1.5450
    SETDIJ:  cpu time      0.0788: real time      0.0791
     EDDAV:  cpu time     15.5891: real time     15.7448
 BZINTS: Fermi energy:   -5.904420;   80.000000 electrons
         Band energy:-0.107188E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      1.8749: real time      1.8870
    MIXING:  cpu time      0.1939: real time      0.1949
    --------------------------------------------
      LOOP:  cpu time     19.2754: real time     19.4531

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2146745E-04  (-0.4217453E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364976     -0.764521 electrons x Angstroem
 Tr[quadrupol]      -977.367844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199933 eV
 added-field ion interaction         12.842389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20124E-01    rms(broyden)= 0.20124E-01
  rms(prec ) = 0.24716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5930
  5.1911  5.1911  2.6218  2.6218  3.7183  3.2948  3.2948  1.0293  1.8984  1.8984
  2.8147  2.8147  2.3711  2.3711  2.3617  1.0962  1.0962  1.6736  1.6736  1.9040
  1.9040  0.2183  1.3252  1.3252  0.0000  0.9595  0.9595  1.0781  1.0781  0.7620
  0.7620  0.2217  0.2217  0.2913  0.2913  0.5532  0.5532  0.4863  0.6260  0.7201
  0.7201  0.9138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.24887129
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.51202456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57432718
  PAW double counting   =      7193.15707545    -7209.69368842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.88023918
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78555324 eV

  energy without entropy =     -157.78555324  energy(sigma->0) =     -157.78555324


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.4060: real time      1.4144
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.9539: real time     13.0505
 BZINTS: Fermi energy:   -5.900720;   80.000000 electrons
         Band energy:-0.107187E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      1.8718: real time      1.8832
    MIXING:  cpu time      0.2001: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time     16.4379: real time     16.5560

 eigenvalue-minimisations  :   664
 total energy-change (2. order) : 0.1503312E-03  (-0.3408672E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.365629     -0.764886 electrons x Angstroem
 Tr[quadrupol]      -977.426023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200124 eV
 added-field ion interaction         12.848530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20045E-01    rms(broyden)= 0.20045E-01
  rms(prec ) = 0.24652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6145
  5.1377  5.1377  3.8890  3.8890  2.4736  2.4736  3.2899  2.0302  2.0302  2.8576
  2.8576  0.9401  2.4525  2.4525  2.3634  1.2275  1.2275  1.9001  1.9001  1.6880
  1.6880  0.1990  1.0683  1.0683  1.4253  1.4253  0.0000  0.7506  0.7506  0.2356
  0.2356  0.3311  0.3311  1.1091  0.9668  0.9668  0.7951  0.7951  0.5281  0.5281
  0.5907  0.7081  0.7081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.25482114
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.52448372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57417252
  PAW double counting   =      7193.10245046    -7209.63897888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.87350943
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78540291 eV

  energy without entropy =     -157.78540291  energy(sigma->0) =     -157.78540291


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.4149: real time      1.4224
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     17.0761: real time     17.2293
 BZINTS: Fermi energy:   -5.901795;   80.000000 electrons
         Band energy:-0.107190E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      1.8778: real time      1.8917
    MIXING:  cpu time      0.2030: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time     20.5782: real time     20.7543

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.2275380E-03  (-0.3576361E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.366308     -0.765267 electrons x Angstroem
 Tr[quadrupol]      -977.380337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200323 eV
 added-field ion interaction         12.854926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19812E-01    rms(broyden)= 0.19812E-01
  rms(prec ) = 0.24457E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5912
  4.9461  4.9461  3.8692  3.8692  3.4761  2.4916  2.4916  0.9466  2.6807  2.6807
  1.9244  1.9244  2.5807  2.5807  2.3848  1.3728  1.3728  1.8876  1.8876  1.9048
  1.9048  0.1977  1.3090  1.3090  1.0662  1.0662  0.0001  1.2098  0.8155  0.8155
  0.1782  0.2836  0.2836  0.9828  0.9828  0.3983  0.3983  0.7076  0.7076  0.5470
  0.5470  0.6308  0.7272  0.7272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26101800
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.49955436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57410703
  PAW double counting   =      7192.96823200    -7209.50468901
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.90441402
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78517538 eV

  energy without entropy =     -157.78517538  energy(sigma->0) =     -157.78517538


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.4138: real time      1.4233
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     15.9494: real time     16.0821
 BZINTS: Fermi energy:   -5.901834;   80.000000 electrons
         Band energy:-0.107190E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time     17.3692: real time     17.5115

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1079197E-06  (-0.6203214E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3295819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.366312     -0.765269 electrons x Angstroem
 Tr[quadrupol]      -977.380494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200324 eV
 added-field ion interaction         12.854959 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.26104986
  Ewald energy   TEWEN  =     41044.79999953
  -Hartree energ DENC   =    -43819.49971680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57410644
  PAW double counting   =      7192.96825304    -7209.50470999
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1071.90428304
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.78517548 eV

  energy without entropy =     -157.78517548  energy(sigma->0) =     -157.78517548


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




 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 -63.7531       2 -57.6828       3 -62.3077       4 -59.1475       5 -61.1210
       6 -57.4415       7 -60.2815       8 -64.0811       9 -43.2239      10 -41.6716
      11 -46.3296      12 -45.3251      13 -48.4825      14 -42.0198      15 -48.0637
      16 -44.4402      17 -75.9199      18 -73.8626      19 -77.2403      20 -72.7059
      21 -71.2491      22 -71.0529      23 -74.7006      24 -77.5567
 
 
 
 E-fermi :  -5.9018     XC(G=0):  -1.6316     alpha+bet : -0.7224

 Fermi energy:        -5.9018342961

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6527      2.00000
      2     -26.3608      2.00000
      3     -25.0566      2.00000
      4     -23.8334      2.00000
      5     -23.0087      2.00000
      6     -21.8307      2.00000
      7     -20.3977      2.00000
      8     -20.1945      2.00000
      9     -18.6228      2.00000
     10     -18.2331      2.00000
     11     -16.8194      2.00000
     12     -15.8249      2.00000
     13     -14.9470      2.00000
     14     -13.7489      2.00000
     15     -12.9356      2.00000
     16     -12.7421      2.00000
     17     -12.5116      2.00000
     18     -12.4456      2.00000
     19     -12.3769      2.00000
     20     -12.2571      2.00000
     21     -12.1226      2.00000
     22     -12.1002      2.00000
     23     -11.2246      2.00000
     24     -11.0075      2.00000
     25     -10.8261      2.00000
     26     -10.0170      2.00000
     27      -9.7809      2.00000
     28      -9.6098      2.00000
     29      -9.0947      2.00000
     30      -8.9618      2.00000
     31      -8.7778      2.00000
     32      -8.0896      2.00000
     33      -7.8242      2.00000
     34      -7.5938      2.00000
     35      -6.5673      2.00000
     36      -6.3977      2.00000
     37      -6.1839      2.00000
     38      -6.0967      2.00000
     39      -5.9410      2.00000
     40      -5.9056      2.00000
     41      -5.8990      0.00000
     42      -5.4151      0.00000
     43      -5.0333      0.00000
     44      -4.8534      0.00000
     45      -4.6391      0.00000
     46      -4.4080      0.00000
     47      -4.2689      0.00000
     48      -4.2523      0.00000
     49      -4.2479      0.00000
     50      -4.0529      0.00000
     51      -3.8733      0.00000
     52      -3.6814      0.00000
     53      -3.4553      0.00000
     54      -3.4183      0.00000
     55      -3.3155      0.00000
     56      -3.0694      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6429      2.00000
      2     -26.3530      2.00000
      3     -25.0475      2.00000
      4     -23.8242      2.00000
      5     -22.9998      2.00000
      6     -21.8221      2.00000
      7     -20.3876      2.00000
      8     -20.1875      2.00000
      9     -18.6018      2.00000
     10     -18.2122      2.00000
     11     -16.7970      2.00000
     12     -15.8006      2.00000
     13     -14.9230      2.00000
     14     -13.7251      2.00000
     15     -12.9105      2.00000
     16     -12.7434      2.00000
     17     -12.6326      2.00000
     18     -12.4845      2.00000
     19     -12.3632      2.00000
     20     -12.2486      2.00000
     21     -12.2235      2.00000
     22     -12.0986      2.00000
     23     -11.2120      2.00000
     24     -11.0110      2.00000
     25     -10.9663      2.00000
     26     -10.0024      2.00000
     27      -9.7991      2.00000
     28      -9.7405      2.00000
     29      -9.0810      2.00000
     30      -8.9747      2.00000
     31      -8.9044      2.00000
     32      -8.0788      2.00000
     33      -7.8209      2.00000
     34      -7.7207      2.00000
     35      -6.5574      2.00000
     36      -6.4211      2.00000
     37      -6.3132      2.00000
     38      -6.0819      2.00000
     39      -6.0068      2.00000
     40      -5.9352      2.00000
     41      -5.5265      0.00000
     42      -5.2251      0.00000
     43      -4.8005      0.00000
     44      -4.6676      0.00000
     45      -4.6169      0.00000
     46      -4.3561      0.00000
     47      -4.2318      0.00000
     48      -4.0788      0.00000
     49      -3.8997      0.00000
     50      -3.8801      0.00000
     51      -3.7388      0.00000
     52      -3.3636      0.00000
     53      -3.0962      0.00000
     54      -3.0517      0.00000
     55      -2.9676      0.00000
     56      -2.8824      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6269      2.00000
      2     -26.3402      2.00000
      3     -25.0326      2.00000
      4     -23.8094      2.00000
      5     -22.9852      2.00000
      6     -21.8081      2.00000
      7     -20.3711      2.00000
      8     -20.1762      2.00000
      9     -18.5671      2.00000
     10     -18.1777      2.00000
     11     -16.7600      2.00000
     12     -15.7609      2.00000
     13     -14.8843      2.00000
     14     -13.6871      2.00000
     15     -12.8908      2.00000
     16     -12.8624      2.00000
     17     -12.7497      2.00000
     18     -12.4383      2.00000
     19     -12.3825      2.00000
     20     -12.3632      2.00000
     21     -12.2772      2.00000
     22     -12.0601      2.00000
     23     -11.2000      2.00000
     24     -11.1717      2.00000
     25     -11.0152      2.00000
     26      -9.9858      2.00000
     27      -9.9541      2.00000
     28      -9.8101      2.00000
     29      -9.1132      2.00000
     30      -9.0669      2.00000
     31      -8.9748      2.00000
     32      -8.0641      2.00000
     33      -7.9562      2.00000
     34      -7.7730      2.00000
     35      -6.6378      2.00000
     36      -6.5198      2.00000
     37      -6.3566      2.00000
     38      -6.1322      2.00000
     39      -6.0502      2.00000
     40      -5.9652      2.00000
     41      -5.1936      0.00000
     42      -4.9955      0.00000
     43      -4.5941      0.00000
     44      -4.4090      0.00000
     45      -4.4033      0.00000
     46      -3.7391      0.00000
     47      -3.5566      0.00000
     48      -3.4070      0.00000
     49      -3.0716      0.00000
     50      -3.0097      0.00000
     51      -2.7879      0.00000
     52      -2.7628      0.00000
     53      -2.6783      0.00000
     54      -2.5460      0.00000
     55      -2.4192      0.00000
     56      -2.1340      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6527      2.00000
      2     -26.3609      2.00000
      3     -25.0566      2.00000
      4     -23.8334      2.00000
      5     -23.0087      2.00000
      6     -21.8307      2.00000
      7     -20.3978      2.00000
      8     -20.1944      2.00000
      9     -18.6229      2.00000
     10     -18.2332      2.00000
     11     -16.8191      2.00000
     12     -15.8246      2.00000
     13     -14.9476      2.00000
     14     -13.7498      2.00000
     15     -12.9326      2.00000
     16     -12.7467      2.00000
     17     -12.5087      2.00000
     18     -12.4451      2.00000
     19     -12.3774      2.00000
     20     -12.2573      2.00000
     21     -12.1217      2.00000
     22     -12.1010      2.00000
     23     -11.2247      2.00000
     24     -11.0063      2.00000
     25     -10.8259      2.00000
     26     -10.0170      2.00000
     27      -9.7816      2.00000
     28      -9.6098      2.00000
     29      -9.0956      2.00000
     30      -8.9610      2.00000
     31      -8.7776      2.00000
     32      -8.0912      2.00000
     33      -7.8223      2.00000
     34      -7.5936      2.00000
     35      -6.5644      2.00000
     36      -6.3994      2.00000
     37      -6.1848      2.00000
     38      -6.0960      2.00000
     39      -5.9430      2.00000
     40      -5.9044      2.00000
     41      -5.8413      0.00000
     42      -5.4209      0.00000
     43      -4.9896      0.00000
     44      -4.8554      0.00000
     45      -4.8160      0.00000
     46      -4.6131      0.00000
     47      -4.3712      0.00000
     48      -4.2522      0.00000
     49      -4.0797      0.00000
     50      -3.9418      0.00000
     51      -3.8706      0.00000
     52      -3.7118      0.00000
     53      -3.5651      0.00000
     54      -3.4706      0.00000
     55      -3.2705      0.00000
     56      -2.9797      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6429      2.00000
      2     -26.3530      2.00000
      3     -25.0475      2.00000
      4     -23.8242      2.00000
      5     -22.9997      2.00000
      6     -21.8221      2.00000
      7     -20.3876      2.00000
      8     -20.1875      2.00000
      9     -18.6018      2.00000
     10     -18.2122      2.00000
     11     -16.7969      2.00000
     12     -15.8004      2.00000
     13     -14.9234      2.00000
     14     -13.7258      2.00000
     15     -12.9094      2.00000
     16     -12.7453      2.00000
     17     -12.6306      2.00000
     18     -12.4836      2.00000
     19     -12.3642      2.00000
     20     -12.2483      2.00000
     21     -12.2234      2.00000
     22     -12.0990      2.00000
     23     -11.2114      2.00000
     24     -11.0113      2.00000
     25     -10.9663      2.00000
     26     -10.0021      2.00000
     27      -9.8002      2.00000
     28      -9.7399      2.00000
     29      -9.0818      2.00000
     30      -8.9749      2.00000
     31      -8.9038      2.00000
     32      -8.0795      2.00000
     33      -7.8205      2.00000
     34      -7.7201      2.00000
     35      -6.5560      2.00000
     36      -6.4216      2.00000
     37      -6.3136      2.00000
     38      -6.0833      2.00000
     39      -6.0063      2.00000
     40      -5.9353      2.00000
     41      -5.4688      0.00000
     42      -5.2376      0.00000
     43      -4.7853      0.00000
     44      -4.6193      0.00000
     45      -4.6179      0.00000
     46      -4.4479      0.00000
     47      -4.3294      0.00000
     48      -4.2228      0.00000
     49      -4.0353      0.00000
     50      -3.7707      0.00000
     51      -3.5835      0.00000
     52      -3.3961      0.00000
     53      -3.1957      0.00000
     54      -3.1272      0.00000
     55      -2.9469      0.00000
     56      -2.8740      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6269      2.00000
      2     -26.3402      2.00000
      3     -25.0326      2.00000
      4     -23.8094      2.00000
      5     -22.9852      2.00000
      6     -21.8081      2.00000
      7     -20.3711      2.00000
      8     -20.1762      2.00000
      9     -18.5671      2.00000
     10     -18.1777      2.00000
     11     -16.7602      2.00000
     12     -15.7610      2.00000
     13     -14.8842      2.00000
     14     -13.6872      2.00000
     15     -12.8932      2.00000
     16     -12.8581      2.00000
     17     -12.7521      2.00000
     18     -12.4402      2.00000
     19     -12.3837      2.00000
     20     -12.3601      2.00000
     21     -12.2738      2.00000
     22     -12.0610      2.00000
     23     -11.2003      2.00000
     24     -11.1725      2.00000
     25     -11.0168      2.00000
     26      -9.9853      2.00000
     27      -9.9548      2.00000
     28      -9.8089      2.00000
     29      -9.1163      2.00000
     30      -9.0670      2.00000
     31      -8.9727      2.00000
     32      -8.0637      2.00000
     33      -7.9582      2.00000
     34      -7.7718      2.00000
     35      -6.6402      2.00000
     36      -6.5170      2.00000
     37      -6.3573      2.00000
     38      -6.1343      2.00000
     39      -6.0514      2.00000
     40      -5.9633      2.00000
     41      -5.1871      0.00000
     42      -4.9907      0.00000
     43      -4.5882      0.00000
     44      -4.3975      0.00000
     45      -4.3511      0.00000
     46      -3.7410      0.00000
     47      -3.5140      0.00000
     48      -3.4045      0.00000
     49      -3.3211      0.00000
     50      -3.0809      0.00000
     51      -2.9616      0.00000
     52      -2.6691      0.00000
     53      -2.5117      0.00000
     54      -2.4883      0.00000
     55      -2.4195      0.00000
     56      -2.1406      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6526      2.00000
      2     -26.3609      2.00000
      3     -25.0565      2.00000
      4     -23.8334      2.00000
      5     -23.0087      2.00000
      6     -21.8307      2.00000
      7     -20.3979      2.00000
      8     -20.1943      2.00000
      9     -18.6231      2.00000
     10     -18.2333      2.00000
     11     -16.8187      2.00000
     12     -15.8241      2.00000
     13     -14.9487      2.00000
     14     -13.7512      2.00000
     15     -12.9273      2.00000
     16     -12.7548      2.00000
     17     -12.5039      2.00000
     18     -12.4442      2.00000
     19     -12.3782      2.00000
     20     -12.2576      2.00000
     21     -12.1205      2.00000
     22     -12.1024      2.00000
     23     -11.2249      2.00000
     24     -11.0044      2.00000
     25     -10.8254      2.00000
     26     -10.0170      2.00000
     27      -9.7828      2.00000
     28      -9.6098      2.00000
     29      -9.0972      2.00000
     30      -8.9595      2.00000
     31      -8.7774      2.00000
     32      -8.0938      2.00000
     33      -7.8192      2.00000
     34      -7.5933      2.00000
     35      -6.5595      2.00000
     36      -6.4022      2.00000
     37      -6.1861      2.00000
     38      -6.0948      2.00000
     39      -5.9461      2.00000
     40      -5.9026      2.00000
     41      -5.6890      0.00000
     42      -5.4327      0.00000
     43      -5.2432      0.00000
     44      -4.8579      0.00000
     45      -4.7927      0.00000
     46      -4.5948      0.00000
     47      -4.4138      0.00000
     48      -4.2804      0.00000
     49      -4.2590      0.00000
     50      -4.0199      0.00000
     51      -3.8912      0.00000
     52      -3.8664      0.00000
     53      -3.5129      0.00000
     54      -3.3650      0.00000
     55      -3.0313      0.00000
     56      -2.8111      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6428      2.00000
      2     -26.3530      2.00000
      3     -25.0475      2.00000
      4     -23.8242      2.00000
      5     -22.9997      2.00000
      6     -21.8221      2.00000
      7     -20.3877      2.00000
      8     -20.1874      2.00000
      9     -18.6019      2.00000
     10     -18.2123      2.00000
     11     -16.7968      2.00000
     12     -15.8002      2.00000
     13     -14.9241      2.00000
     14     -13.7267      2.00000
     15     -12.9076      2.00000
     16     -12.7485      2.00000
     17     -12.6272      2.00000
     18     -12.4822      2.00000
     19     -12.3662      2.00000
     20     -12.2477      2.00000
     21     -12.2234      2.00000
     22     -12.0995      2.00000
     23     -11.2105      2.00000
     24     -11.0117      2.00000
     25     -10.9665      2.00000
     26     -10.0016      2.00000
     27      -9.8019      2.00000
     28      -9.7389      2.00000
     29      -9.0831      2.00000
     30      -8.9752      2.00000
     31      -8.9029      2.00000
     32      -8.0807      2.00000
     33      -7.8199      2.00000
     34      -7.7192      2.00000
     35      -6.5538      2.00000
     36      -6.4222      2.00000
     37      -6.3144      2.00000
     38      -6.0853      2.00000
     39      -6.0059      2.00000
     40      -5.9354      2.00000
     41      -5.3165      0.00000
     42      -5.2569      0.00000
     43      -4.8706      0.00000
     44      -4.7549      0.00000
     45      -4.6234      0.00000
     46      -4.4338      0.00000
     47      -4.3119      0.00000
     48      -4.1852      0.00000
     49      -4.0477      0.00000
     50      -3.9718      0.00000
     51      -3.7076      0.00000
     52      -3.5613      0.00000
     53      -3.2139      0.00000
     54      -3.0495      0.00000
     55      -2.8677      0.00000
     56      -2.7407      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6269      2.00000
      2     -26.3402      2.00000
      3     -25.0326      2.00000
      4     -23.8094      2.00000
      5     -22.9852      2.00000
      6     -21.8081      2.00000
      7     -20.3711      2.00000
      8     -20.1762      2.00000
      9     -18.5670      2.00000
     10     -18.1777      2.00000
     11     -16.7605      2.00000
     12     -15.7611      2.00000
     13     -14.8839      2.00000
     14     -13.6872      2.00000
     15     -12.8965      2.00000
     16     -12.8516      2.00000
     17     -12.7562      2.00000
     18     -12.4435      2.00000
     19     -12.3856      2.00000
     20     -12.3551      2.00000
     21     -12.2685      2.00000
     22     -12.0626      2.00000
     23     -11.2014      2.00000
     24     -11.1730      2.00000
     25     -11.0193      2.00000
     26      -9.9848      2.00000
     27      -9.9559      2.00000
     28      -9.8071      2.00000
     29      -9.1212      2.00000
     30      -9.0668      2.00000
     31      -8.9696      2.00000
     32      -8.0629      2.00000
     33      -7.9614      2.00000
     34      -7.7698      2.00000
     35      -6.6443      2.00000
     36      -6.5124      2.00000
     37      -6.3586      2.00000
     38      -6.1377      2.00000
     39      -6.0534      2.00000
     40      -5.9604      2.00000
     41      -5.1768      0.00000
     42      -4.9823      0.00000
     43      -4.5790      0.00000
     44      -4.3870      0.00000
     45      -4.1988      0.00000
     46      -3.7542      0.00000
     47      -3.7496      0.00000
     48      -3.4148      0.00000
     49      -3.2954      0.00000
     50      -3.0998      0.00000
     51      -2.9638      0.00000
     52      -2.7852      0.00000
     53      -2.6668      0.00000
     54      -2.5161      0.00000
     55      -2.3360      0.00000
     56      -2.3029      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
 10.565  14.057   0.002  -0.001  -0.000  -0.010   0.004   0.000
 14.057  18.703   0.002  -0.001  -0.000  -0.013   0.006   0.000
  0.002   0.002  -4.657   0.015  -0.000   9.098  -0.023   0.000
 -0.001  -0.001   0.015  -4.639  -0.000  -0.023   9.070   0.000
 -0.000  -0.000  -0.000  -0.000  -4.631   0.000   0.000   9.057
 -0.010  -0.013   9.098  -0.023   0.000 -19.929   0.035  -0.000
  0.004   0.006  -0.023   9.070   0.000   0.035 -19.887  -0.000
  0.000   0.000   0.000   0.000   9.057  -0.000  -0.000 -19.867
 total augmentation occupancy for first ion, spin component:           1
  8.644  -3.892   1.052  -0.542   0.000   0.196  -0.102   0.000
 -3.892   1.872  -0.643   0.328   0.000  -0.119   0.062   0.000
  1.052  -0.643   2.051  -0.464   0.000   0.205  -0.075   0.000
 -0.542   0.328  -0.464   1.484   0.000  -0.075   0.116   0.000
  0.000   0.000   0.000   0.000   1.227   0.000   0.000   0.074
  0.196  -0.119   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.102   0.062  -0.075   0.116   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.004


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


    CHARGE:  cpu time      1.8745: real time      1.8860
    FORLOC:  cpu time      0.2155: real time      0.2164
    FORNL :  cpu time      1.8440: real time      1.8597
    STRESS:  cpu time     10.0850: real time     10.1630
    FORCOR:  cpu time      1.5143: real time      1.5218
    FORHAR:  cpu time      0.5550: real time      0.5575
    MIXING:  cpu time      0.1952: real time      0.1964
    OFIELD:  cpu time      0.0002: real time      0.0004

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.26172

 E6    (eV) :    -0.9342
 E8    (eV) :    -0.3275
 % E8        : 25.96
    FORVDW:  cpu time      0.0907: real time      0.0913

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    14.60642    14.60642    14.60642
  Ewald   41346.52831 43033.64298-43335.37504    -0.00000  -967.89314     0.00000
  Hartree 42677.32697 43055.29592-41839.66676     0.00000  -249.18494    -0.00000
  E(xc)    -312.73520  -303.85758  -309.90118     0.00000    -4.83616     0.00000
  Local  -85016.61645-86871.97542 84249.13044    -0.00000  1098.49943    -0.00000
  n-local  -110.78437  -143.89172  -120.73098    -0.01139    18.39108     0.00141
  augment     4.32280     4.30397     4.22861    -0.00000     0.06474     0.00000
  Kinetic  1400.35175  1216.24153  1338.90116     0.04501   104.41495    -0.00317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.67879    -1.45625    -1.16648     0.00000    -0.09734     0.00000
  -------------------------------------------------------------------------------------
  Total       1.32143     2.90984     0.02617     0.00000    -0.64137     0.00000
  in kB       1.08529     2.38984     0.02149     0.00000    -0.52675     0.00000
  external pressure =        1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1950.79
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  length of vectors
     4.018630062  9.733803303102.055480981     0.248841019  0.210234001  0.020051607


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.302E-15 0.152E+03 -.474E+03   -.854E-15 -.156E+03 0.476E+03   -.627E-20 0.329E+01 -.138E+01   0.896E-12 -.103E-01 0.467E+00
   0.434E-13 0.961E+02 0.269E+03   0.508E-14 -.100E+03 -.266E+03   -.225E-19 0.407E+01 -.183E+01   -.131E-13 0.145E+00 0.334E+00
   0.423E-13 0.110E+03 -.347E+03   0.348E-14 -.115E+03 0.350E+03   -.814E-20 0.507E+01 -.237E+01   -.193E-11 0.462E-02 0.447E+00
   0.108E-14 0.114E+03 0.142E+03   -.982E-15 -.118E+03 -.139E+03   -.406E-21 0.494E+01 -.227E+01   -.601E-12 -.138E-01 0.323E+00
   0.200E-14 0.108E+03 -.173E+03   0.161E-14 -.112E+03 0.176E+03   0.532E-20 0.453E+01 -.223E+01   -.537E-12 0.287E-01 0.485E+00
   0.563E-15 0.151E+03 0.389E+03   -.445E-15 -.155E+03 -.386E+03   -.327E-19 0.429E+01 -.215E+01   -.714E-12 -.536E+00 0.332E+00
   0.431E-13 0.130E+03 -.214E+02   0.102E-15 -.135E+03 0.241E+02   -.192E-19 0.467E+01 -.221E+01   -.476E-11 -.661E-01 0.501E+00
   0.416E-13 0.113E+03 -.568E+03   0.232E-14 -.116E+03 0.570E+03   0.268E-19 0.302E+01 -.147E+01   -.264E-12 0.274E-02 0.470E+00
   0.228E-15 0.261E+02 0.137E+02   -.373E-15 -.310E+02 -.112E+02   0.101E-19 0.528E+01 -.281E+01   0.777E-13 0.106E-01 0.934E-01
   -.217E-15 0.392E+02 0.860E+02   -.264E-15 -.439E+02 -.834E+02   0.400E-20 0.522E+01 -.286E+01   0.128E-12 -.145E+00 0.106E+00
   0.760E-14 0.215E+02 -.105E+03   0.415E-16 -.265E+02 0.107E+03   0.644E-20 0.527E+01 -.284E+01   -.350E-12 0.249E-02 0.114E+00
   0.363E-15 0.282E+02 -.612E+02   -.407E-15 -.329E+02 0.636E+02   0.121E-19 0.525E+01 -.283E+01   -.489E-13 0.268E-02 0.122E+00
   0.651E-14 0.422E+02 -.158E+03   0.363E-15 -.467E+02 0.161E+03   -.108E-20 0.518E+01 -.283E+01   0.374E-13 0.544E-04 0.117E+00
   0.439E-14 0.267E+02 0.475E+02   -.386E-16 -.315E+02 -.450E+02   -.126E-20 0.523E+01 -.282E+01   -.952E-13 0.324E-01 0.123E+00
   -.220E-15 0.456E+02 -.140E+03   0.590E-15 -.502E+02 0.143E+03   -.600E-20 0.523E+01 -.280E+01   -.147E-12 -.163E-02 0.116E+00
   0.330E-14 0.320E+02 -.249E+02   -.146E-14 -.368E+02 0.274E+02   0.562E-20 0.526E+01 -.281E+01   -.117E-11 -.139E-01 0.115E+00
   0.708E-13 -.114E+03 -.170E+03   -.451E-14 0.148E+03 0.151E+03   -.148E-18 -.333E+02 0.206E+02   -.467E-11 -.125E-01 0.548E+00
   0.664E-13 -.110E+03 0.220E+03   -.130E-14 0.145E+03 -.240E+03   0.425E-18 -.338E+02 0.205E+02   -.284E-11 -.360E-01 0.700E+00
   0.195E-14 -.968E+02 -.331E+03   -.526E-14 0.132E+03 0.311E+03   0.101E-18 -.343E+02 0.208E+02   0.286E-11 -.119E-01 0.594E+00
   -.127E-14 -.109E+03 0.439E+03   0.306E-15 0.142E+03 -.458E+03   -.329E-18 -.328E+02 0.204E+02   -.260E-12 -.162E+00 0.375E+00
   0.674E-13 -.170E+03 0.598E+03   -.164E-14 0.206E+03 -.618E+03   -.360E-19 -.348E+02 0.212E+02   0.392E-12 0.266E+00 0.138E+00
   -.825E-15 -.126E+03 0.709E+03   -.718E-16 0.162E+03 -.729E+03   -.703E-19 -.358E+02 0.210E+02   -.304E-11 0.630E+00 -.386E+00
   0.144E-14 -.138E+03 0.315E+02   0.828E-15 0.172E+03 -.511E+02   -.182E-18 -.335E+02 0.205E+02   0.574E-12 0.614E-01 0.576E+00
   0.770E-13 -.165E+03 -.487E+03   -.626E-14 0.200E+03 0.468E+03   -.124E-18 -.342E+02 0.200E+02   -.247E-11 0.688E-02 0.586E+00
 -----------------------------------------------------------------------------------------------
   0.479E-12 0.207E+03 -.116E+03   -.913E-14 0.284E-13 0.000E+00   -.391E-18 -.197E+03 0.126E+03   -.190E-10 0.185E+00 0.739E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -50.52682     28.29998         0.000000     -0.605377      0.479258
      2.00932    -36.39817     23.11249         0.000000     -0.399331      0.348545
      2.00932    -43.80757     27.26249         0.000000     -0.269903      0.266109
      0.00000    -43.11742     24.14999         0.000000     -0.208565      0.140161
      0.00000    -46.82212     26.22499        -0.000000     -0.282191      0.270645
      0.00000    -39.41272     22.07500         0.000000     -0.179796      0.240249
      2.00932    -40.10287     25.18749         0.000000     -0.293578      0.279833
      2.00932    -47.51227     29.33748         0.000000     -0.426167      0.443432
      0.00000    -44.07052     24.68382         0.000000     -0.049535     -0.983716
      0.00000    -40.36582     22.60883        -0.000000     -0.063135     -0.858027
      2.00932    -44.76067     27.79632         0.000000     -0.139561     -0.881438
      0.00000    -47.77522     26.75882         0.000000      0.067962     -1.006539
      2.00932    -48.46537     29.87131         0.000000      0.278081     -1.003782
      2.00932    -37.35127     23.64633         0.000000      0.080388     -1.004539
      0.00000    -51.47992     28.83382         0.000000      0.170601     -1.069640
      2.00932    -41.05597     25.72132        -0.000000     -0.034156     -0.979102
      2.00932    -42.79557     26.69567        -0.000000      0.353375      0.739238
      2.00932    -39.09087     24.62067         0.000000      0.257718      0.714573
      0.00000    -49.51482     27.73317        -0.000000      0.181553      0.714442
      0.00000    -42.10542     23.58317         0.000000      0.286682      0.720183
      2.00932    -35.38617     22.54568        -0.000000      0.592772      0.532976
      0.00000    -38.40072     21.50818        -0.000000      0.291898      0.505773
      0.00000    -45.81012     25.65817        -0.000000      0.289251      0.722462
      2.00932    -46.50027     28.77066        -0.000000      0.101014      0.668905
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     10.132110     18.114002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -159.04689638 eV

  energy  without entropy=     -159.04689638  energy(sigma->0) =     -159.04689638
 


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


    POTLOK:  cpu time      1.4075: real time      1.4164


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


 writing wavefunctions
     LOOP+:  cpu time   2757.5584: real time   2778.9129
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.901834;   80.000000 electrons
         Band energy:-0.107190E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   407609. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      63292. kBytes
   fftplans  :      92408. kBytes
   grid      :     161387. kBytes
   one-center:         18. kBytes
   wavefun   :      60504. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2841.578
                            User time (sec):     2731.945
                          System time (sec):      109.633
                         Elapsed time (sec):     2863.950
  
                   Maximum memory used (kb):      967916.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       957384
                          Major page faults:          110
                 Voluntary context switches:         1445
