 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:40:14
 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 = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.561-  15 1.09  19 1.16
   2  0.500  0.500  0.467-  14 1.09  21 1.16
   3  0.500  0.500  0.542-  11 1.09  17 1.16
   4  0.000  0.000  0.486-   9 1.09  20 1.16
   5  0.000  0.000  0.523-  12 1.09  23 1.16
   6  0.000  0.000  0.449-  10 1.09  22 1.16
   7  0.500  0.500  0.505-  16 1.09  18 1.16
   8  0.500  0.500  0.579-  13 1.09  24 1.16
   9  0.000  0.000  0.495-   4 1.09
  10  0.000  0.000  0.458-   6 1.09
  11  0.500  0.500  0.551-   3 1.09
  12  0.000  0.000  0.533-   5 1.09
  13  0.500  0.500  0.589-   8 1.09
  14  0.500  0.500  0.477-   2 1.09
  15  0.000  0.000  0.570-   1 1.09
  16  0.500  0.500  0.514-   7 1.09
  17  0.500  0.500  0.532-   3 1.16
  18  0.500  0.500  0.494-   7 1.16
  19  0.000  0.000  0.550-   1 1.16
  20  0.000  0.000  0.476-   4 1.16
  21  0.500  0.500  0.457-   2 1.16
  22  0.000  0.000  0.438-   6 1.16
  23  0.000  0.000  0.513-   5 1.16
  24  0.500  0.500  0.569-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     5.1774489413
 COS(beta)  =    -0.0114684983
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -0.5578680242,   0.0000000000, -48.6403121780)


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 :    2173.7144

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  length of vectors
     9.395266238  4.756604528113.717529544     0.248841019  0.210234001  0.020559079

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.560541940
     0.500000000  0.500000000  0.467191710
     0.500000000  0.500000000  0.541871894
     1.000000000  0.000000000  0.485861756
     1.000000000  0.000000000  0.523201848
     1.000000000  0.000000000  0.448521664
     0.500000000  0.500000000  0.504531802
     0.500000000  0.500000000  0.579211986
     1.000000000  0.000000000  0.495468198
     1.000000000  0.000000000  0.458128106
     0.500000000  0.500000000  0.551478336
     1.000000000  0.000000000  0.532808290
     0.500000000  0.500000000  0.588818428
     0.500000000  0.500000000  0.476798152
     1.000000000  0.000000000  0.570148382
     0.500000000  0.500000000  0.514138244
     0.500000000  0.500000000  0.531671859
     0.500000000  0.500000000  0.494331767
     1.000000000  0.000000000  0.550341905
     1.000000000  0.000000000  0.475661721
     0.500000000  0.500000000  0.456991675
     1.000000000  0.000000000  0.438321629
     1.000000000  0.000000000  0.513001813
     0.500000000  0.500000000  0.569011951

  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)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.020559079     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.020559079

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     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=  29413
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1120
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2240
   support grid    NGXF=   192 NGYF=   96 NGZF= 2240
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.37 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.75 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.98 11.64278.17*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      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 =     0;   SIGMA  =   0.02  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.               =      90.57       611.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.544549  1.029049  4.034592  0.296534
  Thomas-Fermi vector in A             =   1.573521
 
 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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2173.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  length of vectors
     9.395266238  4.756604528113.717529544     0.248841019  0.210234001  0.020559079


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2011.38
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -95.113679927  0.000000000 45.007844701     0.000000000  0.000000000  0.022218349

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000 -0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.56054194
   0.50000000  0.50000000  0.46719171
   0.50000000  0.50000000  0.54187189
   0.00000000  0.00000000  0.48586176
   0.00000000  0.00000000  0.52320185
   0.00000000  0.00000000  0.44852166
   0.50000000  0.50000000  0.50453180
   0.50000000  0.50000000  0.57921199
   0.00000000  0.00000000  0.49546820
   0.00000000  0.00000000  0.45812811
   0.50000000  0.50000000  0.55147834
   0.00000000  0.00000000  0.53280829
   0.50000000  0.50000000  0.58881843
   0.50000000  0.50000000  0.47679815
   0.00000000  0.00000000  0.57014838
   0.50000000  0.50000000  0.51413824
   0.50000000  0.50000000  0.53167186
   0.50000000  0.50000000  0.49433177
   0.00000000  0.00000000  0.55034191
   0.00000000  0.00000000  0.47566172
   0.50000000  0.50000000  0.45699168
   0.00000000  0.00000000  0.43832163
   0.00000000  0.00000000  0.51300181
   0.50000000  0.50000000  0.56901195
 
 position of ions in cartesian coordinates  (Angst):
 -57.61813998  0.00000000 27.26493495
 -43.32503103  2.37830226 22.72435061
 -51.00141170  2.37830226 26.35681808
 -49.94175932  0.00000000 23.63246748
 -53.77994965  0.00000000 25.44870121
 -46.10356898  0.00000000 21.81623374
 -47.16322136  2.37830226 24.54058435
 -54.83960203  2.37830226 28.17305182
 -50.92920611  0.00000000 24.09972783
 -47.09101578  0.00000000 22.28349409
 -51.98885849  2.37830226 26.82407844
 -54.76739644  0.00000000 25.91596157
 -55.82704882  2.37830226 28.64031218
 -44.31247782  2.37830226 23.19161096
 -58.60558678  0.00000000 27.73219531
 -48.15066816  2.37830226 25.00784470
 -49.95294952  2.37830226 25.86068522
 -46.11475919  2.37830226 24.04445148
 -56.56967781  0.00000000 26.76880208
 -48.89329714  0.00000000 23.13633461
 -42.27656885  2.37830226 22.22821774
 -45.05510681  0.00000000 21.32010087
 -52.73148747  0.00000000 24.95256835
 -53.79113985  2.37830226 27.67691895
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  133343
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  133304
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  133405
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  133275
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  133331
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  133311
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  133104
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  133177
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  133197

 maximum and minimum number of plane-waves per node :     33393    33258

 maximum number of plane-waves:    133405
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  278
   IXMIN=  -23   IYMIN=  -12   IZMIN= -278


 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   509507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      70532. kBytes
   fftplans  :     124653. kBytes
   grid      :     216889. kBytes
   one-center:         18. kBytes
   wavefun   :      67415. kBytes
 
     INWAV:  cpu time      3.5739: real time      3.5948
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =557
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 576495 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      80.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.137
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 2x 1x20

    FEWALD:  cpu time      0.0020: real time      0.0021


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




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


    POTLOK:  cpu time      1.8689: real time      1.8799
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time     26.8807: real time     27.0775
       DOS:  cpu time      0.0027: real time      0.0030
    CHARGE:  cpu time      2.9525: real time      2.9697
    MIXING:  cpu time      0.0679: real time      0.0684
    --------------------------------------------
      LOOP:  cpu time     31.7829: real time     32.0088

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.2564105E+03  (-0.1137434E+03)
 number of electron      80.0000000 magnetization 
 augmentation part        1.0029049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000476      0.000000      0.000225 electrons x Angstroem
 Tr[quadrupol]      -993.733986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.003878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66711E+01    rms(broyden)= 0.66711E+01
  rms(prec ) = 0.72701E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.10460857
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38881.62592002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       270.17502342
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00447476
  eigenvalues    EBANDS =      -853.03231024
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       256.41054008 eV

  energy without entropy =      256.41501484  energy(sigma->0) =      256.41277746


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




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


    POTLOK:  cpu time      1.8796: real time      1.8899
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     39.3855: real time     39.6997
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.8870: real time      2.9047
    MIXING:  cpu time      0.0610: real time      0.0613
    --------------------------------------------
      LOOP:  cpu time     44.2192: real time     44.5617

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.3351209E+03  (-0.5621199E+03)
 number of electron      80.0000001 magnetization 
 augmentation part        1.7389530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008677      0.000000     -0.477306 electrons x Angstroem
 Tr[quadrupol]      -846.972398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094184 eV
 added-field ion interaction          8.220780 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42088E+01    rms(broyden)= 0.42088E+01
  rms(prec ) = 0.44260E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.23508290
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38427.48923728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       255.56244780
  PAW double counting   =      4688.19727657    -4701.60123646
  entropy T*S    EENTRO =        -0.00212912
  eigenvalues    EBANDS =     -1636.56031635
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.71035735 eV

  energy without entropy =      -78.70822823  energy(sigma->0) =      -78.70929279


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




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


    POTLOK:  cpu time      1.8684: real time      1.8783
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     30.3618: real time     30.5805
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.8954: real time      2.9130
    MIXING:  cpu time      0.0630: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time     35.1932: real time     35.4397

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1055404E+03  (-0.2029391E+03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.6364529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.645844      0.000000     -0.305614 electrons x Angstroem
 Tr[quadrupol]      -830.877101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.038613 eV
 added-field ion interaction          5.263669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34123E+01    rms(broyden)= 0.34123E+01
  rms(prec ) = 0.34790E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583  0.6583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.33354300
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38387.29499699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       255.89447051
  PAW double counting   =      5341.33309172    -5355.28878569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1779.17579446
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -184.25071731 eV

  energy without entropy =     -184.25071731  energy(sigma->0) =     -184.25071731


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




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


    POTLOK:  cpu time      1.8591: real time      1.8693
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     27.9764: real time     28.1748
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9017: real time      2.9195
    MIXING:  cpu time      0.0642: real time      0.0646
    --------------------------------------------
      LOOP:  cpu time     32.8063: real time     33.0331

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4677217E+01  (-0.3041027E+02)
 number of electron      80.0000002 magnetization 
 augmentation part        2.8419320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.668798      0.000000     -0.316476 electrons x Angstroem
 Tr[quadrupol]      -833.520771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.041406 eV
 added-field ion interaction          5.450751 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25480E+01    rms(broyden)= 0.25480E+01
  rms(prec ) = 0.25984E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.6673  0.7264  0.7264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        18.51783127
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38510.87494689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       263.18610153
  PAW double counting   =      5517.97814480    -5532.86841782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1666.81440202
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.92793454 eV

  energy without entropy =     -188.92793454  energy(sigma->0) =     -188.92793454


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




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


    POTLOK:  cpu time      1.8684: real time      1.8800
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     27.9867: real time     28.1858
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8740: real time      2.8907
    MIXING:  cpu time      0.0663: real time      0.0667
    --------------------------------------------
      LOOP:  cpu time     32.8000: real time     33.0276

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1178983E+02  (-0.2030830E+01)
 number of electron      80.0000002 magnetization 
 augmentation part        2.7209899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.807448      0.000000     -0.382085 electrons x Angstroem
 Tr[quadrupol]      -836.974137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060354 eV
 added-field ion interaction          6.580756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19021E+01    rms(broyden)= 0.19021E+01
  rms(prec ) = 0.19431E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9382
  1.1564  1.1564  0.7199  0.7199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        19.62888943
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38611.24986810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       268.91702803
  PAW double counting   =      5798.23345916    -5813.89043464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1560.72493017
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -177.13810170 eV

  energy without entropy =     -177.13810170  energy(sigma->0) =     -177.13810170


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




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


    POTLOK:  cpu time      1.8924: real time      1.9028
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     27.9694: real time     28.1834
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8976: real time      2.9189
    MIXING:  cpu time      0.0674: real time      0.0678
    --------------------------------------------
      LOOP:  cpu time     32.8313: real time     33.0773

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1247936E+02  (-0.3642996E+01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4105710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.082881      0.000000     -0.512420 electrons x Angstroem
 Tr[quadrupol]      -845.752823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108552 eV
 added-field ion interaction          8.825555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10177E+01    rms(broyden)= 0.10177E+01
  rms(prec ) = 0.10444E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9785
  1.2741  1.2741  0.7237  0.8103  0.8103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.82549025
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38815.96402366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       280.37016985
  PAW double counting   =      6419.85349884    -6436.82135842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1355.87027642
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -164.65874499 eV

  energy without entropy =     -164.65874499  energy(sigma->0) =     -164.65874499


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




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


    POTLOK:  cpu time      1.9063: real time      1.9182
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.7199: real time     28.9323
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8750: real time      2.8914
    MIXING:  cpu time      0.0661: real time      0.0665
    --------------------------------------------
      LOOP:  cpu time     33.5719: real time     33.8129

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.3108917E+01  (-0.5858686E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3197831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.138933      0.000000     -0.538944 electrons x Angstroem
 Tr[quadrupol]      -849.329638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120080 eV
 added-field ion interaction          9.282383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60996E+00    rms(broyden)= 0.60996E+00
  rms(prec ) = 0.63061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1296
  1.6484  1.6484  0.9183  0.9183  0.8220  0.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.27078968
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38867.54016895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       282.96740847
  PAW double counting   =      6784.50455251    -6801.52092413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1304.17924052
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -161.54982835 eV

  energy without entropy =     -161.54982835  energy(sigma->0) =     -161.54982835


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




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


    POTLOK:  cpu time      1.9183: real time      1.9290
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     31.6480: real time     31.8851
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8961: real time      2.9139
    MIXING:  cpu time      0.0693: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time     36.5360: real time     36.8021

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1542464E+01  (-0.9790461E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4480755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.081823      0.000000     -0.511919 electrons x Angstroem
 Tr[quadrupol]      -851.149865

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108340 eV
 added-field ion interaction          8.816929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44290E+00    rms(broyden)= 0.44290E+00
  rms(prec ) = 0.46033E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0829
  1.5186  1.5186  1.0294  1.0294  0.8867  0.8867  0.7112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.81707671
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38851.36789880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.35815018
  PAW double counting   =      7046.20783109    -7062.62156146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1317.34871655
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -160.00736424 eV

  energy without entropy =     -160.00736424  energy(sigma->0) =     -160.00736424


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




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


    POTLOK:  cpu time      1.9274: real time      1.9375
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     28.7386: real time     28.9515
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8899: real time      2.9067
    MIXING:  cpu time      0.0689: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time     33.6295: real time     33.8696

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.7028694E+00  (-0.2430435E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3722932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.124081      0.000000     -0.531916 electrons x Angstroem
 Tr[quadrupol]      -853.102659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116969 eV
 added-field ion interaction          9.161331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19192E+00    rms(broyden)= 0.19192E+00
  rms(prec ) = 0.21096E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1237
  1.8152  1.8152  1.0429  1.0429  0.8932  0.8932  0.7433  0.7433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.15284902
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38889.63064504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.36162790
  PAW double counting   =      7148.80790553    -7165.46407501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1280.47991183
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.30449484 eV

  energy without entropy =     -159.30449484  energy(sigma->0) =     -159.30449484


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




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


    POTLOK:  cpu time      1.9296: real time      1.9401
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     30.4046: real time     30.6382
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8947: real time      2.9110
    MIXING:  cpu time      0.0716: real time      0.0725
    --------------------------------------------
      LOOP:  cpu time     35.3050: real time     35.5664

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1924581E+00  (-0.2116795E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3716608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.120790      0.000000     -0.530359 electrons x Angstroem
 Tr[quadrupol]      -854.515935

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116285 eV
 added-field ion interaction          9.134514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14132E+00    rms(broyden)= 0.14132E+00
  rms(prec ) = 0.16175E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1813
  1.9847  1.9847  1.1559  1.1559  0.9483  0.9483  0.8196  0.8173  0.8173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12671617
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38895.67949996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.26473691
  PAW double counting   =      7168.45030354    -7185.02542857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1274.19661948
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.11203678 eV

  energy without entropy =     -159.11203678  energy(sigma->0) =     -159.11203678


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




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


    POTLOK:  cpu time      1.9287: real time      1.9385
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     30.3392: real time     30.5776
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8733: real time      2.8991
    MIXING:  cpu time      0.0737: real time      0.0741
    --------------------------------------------
      LOOP:  cpu time     35.2196: real time     35.4940

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.2670844E+00  (-0.1659475E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3663621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.133988      0.000000     -0.536604 electrons x Angstroem
 Tr[quadrupol]      -857.210951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119040 eV
 added-field ion interaction          9.242075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90312E-01    rms(broyden)= 0.90312E-01
  rms(prec ) = 0.11242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1962
  2.1662  2.1662  1.2368  1.2368  0.9583  0.9583  0.8070  0.8070  0.8125  0.8125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.23152190
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38916.64516850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.82589900
  PAW double counting   =      7217.38650512    -7233.94843720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1253.64302729
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.84495238 eV

  energy without entropy =     -158.84495238  energy(sigma->0) =     -158.84495238


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




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


    POTLOK:  cpu time      1.9281: real time      1.9380
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     29.2218: real time     29.4298
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8980: real time      2.9144
    MIXING:  cpu time      0.0776: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time     34.1300: real time     34.3648

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.8304992E-01  (-0.4430474E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3627499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.142378      0.000000     -0.540574 electrons x Angstroem
 Tr[quadrupol]      -858.919641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120808 eV
 added-field ion interaction          9.310455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74729E-01    rms(broyden)= 0.74729E-01
  rms(prec ) = 0.97300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2602
  2.5485  2.5485  1.3300  1.3300  1.0026  1.0026  0.8503  0.8503  0.8078  0.8078
  0.7836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.29813430
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38926.93181411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.98434541
  PAW double counting   =      7212.97597073    -7229.54137783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1243.49491555
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.76190246 eV

  energy without entropy =     -158.76190246  energy(sigma->0) =     -158.76190246


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




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


    POTLOK:  cpu time      1.9205: real time      1.9313
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     27.9998: real time     28.2139
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.8755: real time      2.8946
    MIXING:  cpu time      0.0789: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time     32.8790: real time     33.1240

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1103512E+00  (-0.2754288E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3566850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.156309      0.000000     -0.547166 electrons x Angstroem
 Tr[quadrupol]      -861.998089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123772 eV
 added-field ion interaction          9.423993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60406E-01    rms(broyden)= 0.60406E-01
  rms(prec ) = 0.82378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3117
  2.8510  2.8510  1.2627  1.2627  1.1246  1.1246  1.0310  1.0310  0.8260  0.8260
  0.7747  0.7747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.40870764
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38943.11573701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.15075797
  PAW double counting   =      7195.62828417    -7212.19849205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1227.47282655
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.65155124 eV

  energy without entropy =     -158.65155124  energy(sigma->0) =     -158.65155124


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




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


    POTLOK:  cpu time      1.9161: real time      1.9311
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     28.8021: real time     29.0048
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9013: real time      2.9188
    MIXING:  cpu time      0.0824: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time     33.7069: real time     33.9424

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.8620987E-01  (-0.2259000E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3501496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.170383      0.000000     -0.553826 electrons x Angstroem
 Tr[quadrupol]      -864.988451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126803 eV
 added-field ion interaction          9.538701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45444E-01    rms(broyden)= 0.45444E-01
  rms(prec ) = 0.68058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  3.5106  2.6897  1.3784  1.3784  1.1981  1.1981  1.0125  1.0125  0.8373  0.8373
  0.8479  0.7678  0.7678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.52038417
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38958.52529104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.35921532
  PAW double counting   =      7195.10645956    -7211.68312773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1212.29073623
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.56534137 eV

  energy without entropy =     -158.56534137  energy(sigma->0) =     -158.56534137


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




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


    POTLOK:  cpu time      1.9211: real time      1.9321
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.7404: real time     28.9541
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8866: real time      2.9055
    MIXING:  cpu time      0.0838: real time      0.0842
    --------------------------------------------
      LOOP:  cpu time     33.6362: real time     33.8803

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.7117774E-01  (-0.1433973E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3491527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.181758      0.000000     -0.559208 electrons x Angstroem
 Tr[quadrupol]      -868.387758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129280 eV
 added-field ion interaction          9.631405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34673E-01    rms(broyden)= 0.34673E-01
  rms(prec ) = 0.57694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4296
  4.4791  2.5860  1.7061  1.7061  1.1695  1.1695  1.0148  1.0148  1.0068  1.0068
  0.8227  0.8227  0.7550  0.7550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.61061170
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38971.85593266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.38232222
  PAW double counting   =      7194.49921945    -7211.06235862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1199.01578032
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.49416363 eV

  energy without entropy =     -158.49416363  energy(sigma->0) =     -158.49416363


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




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


    POTLOK:  cpu time      1.9259: real time      1.9359
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     28.0358: real time     28.2394
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9020: real time      2.9184
    MIXING:  cpu time      0.0897: real time      0.0906
    --------------------------------------------
      LOOP:  cpu time     32.9580: real time     33.1889

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1149808E+00  (-0.3564497E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3498407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.205120      0.000000     -0.570264 electrons x Angstroem
 Tr[quadrupol]      -875.865658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134442 eV
 added-field ion interaction          9.821811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47408E-01    rms(broyden)= 0.47408E-01
  rms(prec ) = 0.61239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5103
  5.4403  2.7298  2.2436  1.4027  1.1718  1.1718  1.2405  1.2405  1.0184  1.0184
  0.8315  0.8315  0.7829  0.7652  0.7652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.79585533
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -38998.60444636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.36496190
  PAW double counting   =      7192.04459546    -7208.58501312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1172.34289061
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.37918281 eV

  energy without entropy =     -158.37918281  energy(sigma->0) =     -158.37918281


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




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


    POTLOK:  cpu time      1.9150: real time      1.9249
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     28.0250: real time     28.2426
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8811: real time      2.8980
    MIXING:  cpu time      0.0914: real time      0.0918
    --------------------------------------------
      LOOP:  cpu time     32.9166: real time     33.1615

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.7870026E-01  (-0.2962591E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3442539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.232512      0.000000     -0.583225 electrons x Angstroem
 Tr[quadrupol]      -882.723535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140623 eV
 added-field ion interaction         10.045054 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30770E-01    rms(broyden)= 0.30770E-01
  rms(prec ) = 0.44506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6466
  7.2685  3.2104  2.0490  2.0490  1.2705  1.2705  1.1505  1.1505  1.0313  1.0313
  0.8247  0.8247  0.8431  0.8431  0.7639  0.7639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.01291764
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39023.22234748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49817029
  PAW double counting   =      7192.35945510    -7208.91459759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1147.98183510
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.30048255 eV

  energy without entropy =     -158.30048255  energy(sigma->0) =     -158.30048255


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




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


    POTLOK:  cpu time      1.9062: real time      1.9165
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     29.4788: real time     29.6924
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8977: real time      2.9143
    MIXING:  cpu time      0.0930: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time     34.3803: real time     34.6213

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.4656367E-01  (-0.2270328E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3389859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.258888      0.000000     -0.595707 electrons x Angstroem
 Tr[quadrupol]      -888.812632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146706 eV
 added-field ion interaction         10.260023 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22648E-01    rms(broyden)= 0.22648E-01
  rms(prec ) = 0.35783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8111
  9.6641  3.7653  2.2046  2.2046  1.3959  1.3959  1.1436  1.1436  1.0208  1.0208
  0.9298  0.9298  0.8209  0.8209  0.7754  0.7761  0.7761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.22180357
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39042.24285584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56437870
  PAW double counting   =      7189.50579592    -7206.06488489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1129.18591093
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.25391888 eV

  energy without entropy =     -158.25391888  energy(sigma->0) =     -158.25391888


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




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


    POTLOK:  cpu time      1.9024: real time      1.9160
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     29.0119: real time     29.2151
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8777: real time      2.8944
    MIXING:  cpu time      0.1019: real time      0.1024
    --------------------------------------------
      LOOP:  cpu time     33.8980: real time     34.1321

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2970544E-01  (-0.7410890E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3387886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.283917      0.000000     -0.607550 electrons x Angstroem
 Tr[quadrupol]      -894.080496

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152598 eV
 added-field ion interaction         10.464005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19894E-01    rms(broyden)= 0.19894E-01
  rms(prec ) = 0.31821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8713
 11.2378  3.8401  2.2403  2.2403  1.4790  1.4790  1.1556  1.1556  1.0222  1.0222
  0.9684  0.9684  0.8250  0.8250  0.8380  0.8380  0.7746  0.7746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.41989442
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39055.97150733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57611849
  PAW double counting   =      7190.15964433    -7206.71257841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1115.64353953
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.22421344 eV

  energy without entropy =     -158.22421344  energy(sigma->0) =     -158.22421344


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




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


    POTLOK:  cpu time      1.8960: real time      1.9065
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.9192: real time     30.1290
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8983: real time      2.9150
    MIXING:  cpu time      0.1046: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time     34.8233: real time     35.0607

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1430444E-01  (-0.2067095E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3380785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.299461      0.000000     -0.614906 electrons x Angstroem
 Tr[quadrupol]      -896.826648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156315 eV
 added-field ion interaction         10.590692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17182E-01    rms(broyden)= 0.17182E-01
  rms(prec ) = 0.29046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9801
 12.9270  4.2279  2.4780  2.4780  1.6434  1.6434  1.1701  1.1701  1.0299  1.0299
  1.0747  1.0747  0.8577  0.8577  0.8151  0.8151  0.7830  0.7731  0.7731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.54286354
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39062.49229171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59809464
  PAW double counting   =      7191.04099548    -7207.59275264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1109.25457290
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.20990900 eV

  energy without entropy =     -158.20990900  energy(sigma->0) =     -158.20990900


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




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


    POTLOK:  cpu time      1.8888: real time      1.8995
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     27.3440: real time     27.5363
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8708: real time      2.8909
    MIXING:  cpu time      0.1140: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     32.2217: real time     32.4456

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2747414E-01  (-0.2765577E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3367400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.337242      0.000000     -0.632784 electrons x Angstroem
 Tr[quadrupol]      -902.999597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165537 eV
 added-field ion interaction         10.898614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15095E-01    rms(broyden)= 0.15095E-01
  rms(prec ) = 0.25532E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1307
 15.8236  4.7577  2.7731  2.7731  1.6224  1.6224  1.1637  1.1637  1.0296  1.0296
  1.1430  1.1430  0.7800  0.7800  0.8417  0.8417  0.8243  0.8243  0.8385  0.8385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.84156373
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39075.14242285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61204031
  PAW double counting   =      7192.27288832    -7208.82412144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1096.89013752
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.18243486 eV

  energy without entropy =     -158.18243486  energy(sigma->0) =     -158.18243486


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




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


    POTLOK:  cpu time      1.8805: real time      1.8907
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     28.2982: real time     28.4953
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      2.8952: real time      2.9122
    MIXING:  cpu time      0.1138: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     33.1921: real time     33.4172

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1961517E-01  (-0.2703277E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3356095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.371605      0.000000     -0.649044 electrons x Angstroem
 Tr[quadrupol]      -908.112519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174154 eV
 added-field ion interaction         11.178668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13033E-01    rms(broyden)= 0.13033E-01
  rms(prec ) = 0.22626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1812
 16.8145  5.3840  3.0166  2.7509  1.6038  1.6038  1.1606  1.1606  1.2630  1.2630
  1.0293  1.0293  1.0085  1.0085  0.8255  0.8255  0.8706  0.8706  0.7684  0.7684
  0.7803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.11300108
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39085.03561528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.62532183
  PAW double counting   =      7192.40717501    -7208.95680024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1087.26365668
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.16281969 eV

  energy without entropy =     -158.16281969  energy(sigma->0) =     -158.16281969


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




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


    POTLOK:  cpu time      1.8773: real time      1.8877
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.2698: real time     28.5008
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8695: real time      2.8932
    MIXING:  cpu time      0.1192: real time      0.1200
    --------------------------------------------
      LOOP:  cpu time     33.1403: real time     33.4063

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.2249878E-01  (-0.2726083E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3345799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.427171      0.000000     -0.675338 electrons x Angstroem
 Tr[quadrupol]      -914.953598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188550 eV
 added-field ion interaction         11.631541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98963E-02    rms(broyden)= 0.98963E-02
  rms(prec ) = 0.18728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3768
 19.9705  6.7177  3.6523  2.5153  2.1261  1.6206  1.6206  1.1608  1.1608  1.0289
  1.0289  1.1653  1.1653  0.8341  0.8341  0.8281  0.8281  0.9393  0.7669  0.7669
  0.8235  0.7356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.55147788
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39095.71767426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.63537741
  PAW double counting   =      7192.58948616    -7209.14202328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1077.00471942
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.14032092 eV

  energy without entropy =     -158.14032092  energy(sigma->0) =     -158.14032092


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




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


    POTLOK:  cpu time      1.8684: real time      1.8800
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     28.5119: real time     28.7431
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8943: real time      2.9106
    MIXING:  cpu time      0.1245: real time      0.1251
    --------------------------------------------
      LOOP:  cpu time     33.4035: real time     33.6633

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1549010E-01  (-0.2255030E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3338463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.478988      0.000000     -0.699858 electrons x Angstroem
 Tr[quadrupol]      -920.814600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202490 eV
 added-field ion interaction         12.053849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91465E-02    rms(broyden)= 0.91465E-02
  rms(prec ) = 0.16770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4935
 21.7188  7.8551  4.0664  2.5391  2.5391  1.6294  1.6294  1.3232  1.3232  1.1563
  1.1563  1.0253  1.0253  0.8828  0.8828  0.8190  0.8190  0.9085  0.9085  0.7762
  0.7762  0.8325  0.7583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.95984602
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39104.15373280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.63081945
  PAW double counting   =      7192.63682729    -7209.18874136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1068.95760401
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12483082 eV

  energy without entropy =     -158.12483082  energy(sigma->0) =     -158.12483082


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




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


    POTLOK:  cpu time      1.8667: real time      1.8775
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     28.0417: real time     28.2631
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9287: real time      2.9461
    MIXING:  cpu time      0.1290: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     32.9706: real time     33.2210

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2612251E-01  (-0.2262778E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3180105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.536569      0.000000     -0.727105 electrons x Angstroem
 Tr[quadrupol]      -926.061648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218564 eV
 added-field ion interaction         12.523142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10865E+00    rms(broyden)= 0.10865E+00
  rms(prec ) = 0.12431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3930
 21.7376  7.9047  4.0615  2.5435  2.5435  1.6170  1.6170  1.3371  1.3371  1.1566
  1.1566  1.0254  1.0254  0.8804  0.8804  0.8192  0.8192  0.9127  0.9127  0.7774
  0.7774  0.8206  0.7598  0.0104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.41306465
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.12914287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61220187
  PAW double counting   =      7194.60517475    -7211.15319663
  entropy T*S    EENTRO =        -0.00424337
  eigenvalues    EBANDS =     -1063.44256632
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.15095333 eV

  energy without entropy =     -158.14670995  energy(sigma->0) =     -158.14883164


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




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


    POTLOK:  cpu time      1.8666: real time      1.8768
    SETDIJ:  cpu time      0.0152: real time      0.0153
     EDDAV:  cpu time     28.0567: real time     28.2579
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      2.9211: real time      2.9373
    MIXING:  cpu time      0.1344: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time     32.9944: real time     33.2228

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.3080761E-01  (-0.3689031E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3353530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.502166      0.000000     -0.710826 electrons x Angstroem
 Tr[quadrupol]      -923.596863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208886 eV
 added-field ion interaction         12.242749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12953E-01    rms(broyden)= 0.12948E-01
  rms(prec ) = 0.18507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3894
 22.7287  8.3491  4.0137  2.5371  2.5371  1.6877  1.6877  1.3750  1.3750  1.1571
  1.1571  1.0252  1.0252  0.9264  0.9264  0.8466  0.8466  0.8237  0.8237  0.8694
  0.7708  0.7708  0.7181  0.6904  0.0661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.14234944
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39104.60689574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59832715
  PAW double counting   =      7194.78357004    -7211.33426949
  entropy T*S    EENTRO =        -0.00000042
  eigenvalues    EBANDS =     -1068.65098128
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12014571 eV

  energy without entropy =     -158.12014529  energy(sigma->0) =     -158.12014550


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




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


    POTLOK:  cpu time      1.8696: real time      1.8805
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.2874: real time     28.5014
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9108: real time      2.9286
    MIXING:  cpu time      0.1360: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time     33.2083: real time     33.4523

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4302804E-03  (-0.2029596E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3363820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.494347      0.000000     -0.707126 electrons x Angstroem
 Tr[quadrupol]      -924.943915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206718 eV
 added-field ion interaction         12.179025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15088E-01    rms(broyden)= 0.15087E-01
  rms(prec ) = 0.19979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5461
 23.6479 10.7952  4.0701  3.6788  2.3733  2.3733  1.4502  1.4502  1.3245  1.3245
  1.1573  1.1573  1.0258  1.0258  0.8590  0.8590  0.9875  0.9875  0.8223  0.8223
  0.7841  0.7712  0.7712  0.8099  0.8099  0.0616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.08079426
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39104.32190999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58162557
  PAW double counting   =      7195.49326450    -7212.04402837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1068.85807654
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12057599 eV

  energy without entropy =     -158.12057599  energy(sigma->0) =     -158.12057599


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




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


    POTLOK:  cpu time      1.8689: real time      1.8796
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     27.0972: real time     27.2885
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9211: real time      2.9384
    MIXING:  cpu time      0.1445: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time     32.0363: real time     32.2567

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.2021450E-02  (-0.1934090E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3355389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.489440      0.000000     -0.704804 electrons x Angstroem
 Tr[quadrupol]      -928.495719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205362 eV
 added-field ion interaction         12.139036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16517E-01    rms(broyden)= 0.16517E-01
  rms(prec ) = 0.20691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5713
 24.2444 11.7969  4.1208  4.1208  2.3525  2.3525  1.5688  1.5688  1.3903  1.3903
  1.1601  1.1601  1.0285  1.0285  0.9785  0.9785  0.8807  0.8807  0.8180  0.8180
  0.8529  0.8529  0.7669  0.7669  0.7421  0.7421  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.04216090
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39107.45981446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59187375
  PAW double counting   =      7194.98129248    -7211.53642382
  entropy T*S    EENTRO =        -0.00001892
  eigenvalues    EBANDS =     -1065.68537906
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11855454 eV

  energy without entropy =     -158.11853562  energy(sigma->0) =     -158.11854508


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




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


    POTLOK:  cpu time      1.8694: real time      1.8797
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     28.0038: real time     28.2144
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9039: real time      2.9274
    MIXING:  cpu time      0.1490: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time     32.9312: real time     33.1769

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.9574513E-03  (-0.6995307E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3352359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462679      0.000000     -0.692141 electrons x Angstroem
 Tr[quadrupol]      -929.979436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198049 eV
 added-field ion interaction         11.920934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16439E-01    rms(broyden)= 0.16439E-01
  rms(prec ) = 0.20546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6402
 24.3586 13.4049  4.4247  4.4247  2.5960  2.5960  1.8450  1.8450  1.3665  1.3665
  1.1581  1.1581  1.0267  1.0267  1.0464  1.0464  0.8646  0.8646  0.8219  0.8219
  0.9083  0.9083  0.8796  0.7810  0.7810  0.7717  0.7717  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83137227
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39108.78067949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59498978
  PAW double counting   =      7194.79984864    -7211.35636964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1064.15642815
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11951199 eV

  energy without entropy =     -158.11951199  energy(sigma->0) =     -158.11951199


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




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


    POTLOK:  cpu time      1.8640: real time      1.8759
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     27.3284: real time     27.5271
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8979: real time      2.9145
    MIXING:  cpu time      0.1572: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time     32.2519: real time     32.4799

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.4125809E-02  (-0.1549986E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3360218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401262      0.000000     -0.663078 electrons x Angstroem
 Tr[quadrupol]      -931.701305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181766 eV
 added-field ion interaction         11.420376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17313E-01    rms(broyden)= 0.17313E-01
  rms(prec ) = 0.21218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6744
 23.8688 15.2321  4.8509  4.8509  2.6717  2.6717  2.1478  1.5858  1.5858  1.3434
  1.3434  1.1573  1.1573  1.0262  1.0262  0.8574  0.8574  0.9624  0.9624  0.8244
  0.8244  0.8623  0.8623  0.8868  0.7810  0.7810  0.7567  0.7567  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.34709626
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.74038911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60619385
  PAW double counting   =      7194.86972337    -7211.42688107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1061.72713568
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12363780 eV

  energy without entropy =     -158.12363780  energy(sigma->0) =     -158.12363780


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




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


    POTLOK:  cpu time      1.8581: real time      1.8683
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     30.2235: real time     30.4458
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8838: real time      2.8998
    MIXING:  cpu time      0.1669: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time     35.1370: real time     35.3865

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2536958E-02  (-0.1076890E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3364073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.366899      0.000000     -0.646817 electrons x Angstroem
 Tr[quadrupol]      -932.755424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172961 eV
 added-field ion interaction         11.140316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19098E-01    rms(broyden)= 0.19098E-01
  rms(prec ) = 0.22775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6492
 23.1960 16.0268  5.2018  5.2018  2.8303  2.4771  2.4771  1.6564  1.6564  1.3704
  1.3704  1.1574  1.1574  1.0265  1.0265  1.0114  1.0114  0.8532  0.8532  0.8253
  0.8253  0.8265  0.8265  0.7808  0.7808  0.8061  0.8061  0.6875  0.6875  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.07584183
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39111.92123283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61052941
  PAW double counting   =      7195.42921475    -7211.98775410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1060.28052840
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12617476 eV

  energy without entropy =     -158.12617476  energy(sigma->0) =     -158.12617476


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




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


    POTLOK:  cpu time      1.8496: real time      1.8600
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     27.8009: real time     28.0091
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8932: real time      2.9143
    MIXING:  cpu time      0.1679: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time     32.7162: real time     32.9576

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2629901E-02  (-0.2516508E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3360904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.334736      0.000000     -0.631598 electrons x Angstroem
 Tr[quadrupol]      -933.520626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164917 eV
 added-field ion interaction         10.878187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18680E-01    rms(broyden)= 0.18680E-01
  rms(prec ) = 0.22386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8340
 21.7835 21.7835  5.9071  5.9071  3.6607  2.6833  2.0859  2.0859  1.4833  1.4833
  1.2961  1.2961  1.1577  1.1577  1.0264  1.0264  1.0489  1.0489  0.8560  0.8560
  0.8571  0.8571  0.8185  0.8185  0.8866  0.8374  0.7760  0.7760  0.7661  0.7661
  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.82175726
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39112.81762761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.62040492
  PAW double counting   =      7195.45162783    -7212.01168483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1059.14103683
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12880466 eV

  energy without entropy =     -158.12880466  energy(sigma->0) =     -158.12880466


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




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


    POTLOK:  cpu time      1.8451: real time      1.8569
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.7665: real time     28.9916
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8870: real time      2.9040
    MIXING:  cpu time      0.1795: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time     33.6825: real time     33.9378

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1862077E-02  (-0.1498313E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3363407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.311105      0.000000     -0.620416 electrons x Angstroem
 Tr[quadrupol]      -934.310848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159129 eV
 added-field ion interaction         10.685593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18817E-01    rms(broyden)= 0.18817E-01
  rms(prec ) = 0.22483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9783
 27.1920 20.4785  8.0897  5.4490  3.7764  2.5959  2.5959  1.8120  1.8120  1.3968
  1.3968  1.1588  1.1588  1.0269  1.0269  1.2242  1.2242  0.8711  0.8711  1.0212
  1.0212  0.8637  0.8637  0.8197  0.8197  0.8496  0.7851  0.7851  0.7739  0.7418
  0.7418  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.63495053
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39113.39532089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61726675
  PAW double counting   =      7195.16514459    -7211.72496547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1058.37549684
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.13066674 eV

  energy without entropy =     -158.13066674  energy(sigma->0) =     -158.13066674


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




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


    POTLOK:  cpu time      1.8403: real time      1.8499
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     27.0695: real time     27.2700
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8896: real time      2.9110
    MIXING:  cpu time      0.1804: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time     31.9845: real time     32.2171

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1013058E-02  (-0.6315651E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3361021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.292565      0.000000     -0.611643 electrons x Angstroem
 Tr[quadrupol]      -935.284086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154661 eV
 added-field ion interaction         10.534493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18316E-01    rms(broyden)= 0.18316E-01
  rms(prec ) = 0.21958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1229
 33.1762 19.6364  9.0265  5.2684  4.0396  2.8742  2.3401  2.3401  1.6790  1.6790
  1.3585  1.3585  1.1589  1.1589  1.0270  1.0270  1.1378  1.1378  0.8670  0.8670
  0.8578  0.8578  0.8190  0.8190  0.9289  0.9289  0.8169  0.7771  0.7771  0.7541
  0.7541  0.7458  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.48831929
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39114.48320008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.62652986
  PAW double counting   =      7195.47754003    -7212.03846616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1057.15015733
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.13167980 eV

  energy without entropy =     -158.13167980  energy(sigma->0) =     -158.13167980


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




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


    POTLOK:  cpu time      1.8323: real time      1.8443
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     29.5240: real time     29.7359
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8803: real time      2.8968
    MIXING:  cpu time      0.1925: real time      0.1936
    --------------------------------------------
      LOOP:  cpu time     34.4334: real time     34.6748

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1400343E-03  (-0.1478275E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3360937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.285039      0.000000     -0.608081 electrons x Angstroem
 Tr[quadrupol]      -936.036415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152865 eV
 added-field ion interaction         10.473151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18051E-01    rms(broyden)= 0.18051E-01
  rms(prec ) = 0.21658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1208
 35.0444 19.2553  9.1966  4.5671  4.5671  2.9842  2.3529  2.3529  1.7983  1.7983
  1.3953  1.3953  1.1592  1.1592  1.2179  1.2179  1.0269  1.0269  0.8671  0.8671
  0.9838  0.9838  0.8551  0.8551  0.8183  0.8183  0.8201  0.8201  0.7670  0.7670
  0.7778  0.7778  0.7527  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.42877363
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39114.94811732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.62563263
  PAW double counting   =      7195.48606141    -7212.04663832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1056.62528645
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.13181983 eV

  energy without entropy =     -158.13181983  energy(sigma->0) =     -158.13181983


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




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


    POTLOK:  cpu time      1.8276: real time      1.8378
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     27.3028: real time     27.5082
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9010: real time      2.9174
    MIXING:  cpu time      0.1973: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time     32.2332: real time     32.4663

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1635319E-02  (-0.7363171E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3360047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.288880      0.000000     -0.609899 electrons x Angstroem
 Tr[quadrupol]      -937.312365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153780 eV
 added-field ion interaction         10.504461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17829E-01    rms(broyden)= 0.17829E-01
  rms(prec ) = 0.21321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0990
 36.3609 18.8124  8.9792  4.3559  4.3559  3.1460  3.1460  2.0131  2.0131  1.6956
  1.6956  1.4002  1.4002  1.1587  1.1587  1.0270  1.0270  1.0943  1.0943  0.8749
  0.8749  0.8666  0.8666  0.8196  0.8196  0.9438  0.9438  0.8786  0.7779  0.7779
  0.7486  0.7486  0.7772  0.7508  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.45916758
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.58340228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.62398496
  PAW double counting   =      7195.62738079    -7212.18715569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1056.01791447
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.13018451 eV

  energy without entropy =     -158.13018451  energy(sigma->0) =     -158.13018451


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




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


    POTLOK:  cpu time      1.8284: real time      1.8394
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     27.0385: real time     27.2666
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8820: real time      2.8995
    MIXING:  cpu time      0.2079: real time      0.2091
    --------------------------------------------
      LOOP:  cpu time     31.9612: real time     32.2189

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.4062245E-02  (-0.3983825E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3355092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.309856      0.000000     -0.619825 electrons x Angstroem
 Tr[quadrupol]      -939.482520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158826 eV
 added-field ion interaction         10.675417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17244E-01    rms(broyden)= 0.17244E-01
  rms(prec ) = 0.20559E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0443
 36.6714 18.8407  8.8120  3.9773  3.9773  3.3506  3.3506  2.3100  1.8997  1.8997
  1.4700  1.4700  1.1580  1.1580  1.2334  1.2334  1.0269  1.0269  1.0292  1.0292
  1.0446  1.0446  0.8684  0.8684  0.8376  0.8376  0.8143  0.8143  0.8247  0.8247
  0.7666  0.7666  0.7687  0.7687  0.7581  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.62507740
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.49409067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.62570960
  PAW double counting   =      7195.56625797    -7212.12548378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1055.27134738
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12612227 eV

  energy without entropy =     -158.12612227  energy(sigma->0) =     -158.12612227


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




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


    POTLOK:  cpu time      1.8360: real time      1.8464
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     29.7160: real time     29.9506
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8994: real time      2.9167
    MIXING:  cpu time      0.2113: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     34.6672: real time     34.9307

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.2399614E-02  (-0.2620141E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3353880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.335056      0.000000     -0.631749 electrons x Angstroem
 Tr[quadrupol]      -939.836872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164996 eV
 added-field ion interaction         10.880791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16932E-01    rms(broyden)= 0.16932E-01
  rms(prec ) = 0.20236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0383
 37.0896 18.9071  8.7196  4.2107  3.3952  3.3952  3.3155  2.4742  2.4742  1.9533
  1.9533  1.3350  1.3350  1.3456  1.3456  1.1590  1.1590  0.0617  1.0270  1.0270
  1.2089  1.0267  1.0267  0.8680  0.8680  0.8587  0.8587  0.8184  0.8184  0.8815
  0.8346  0.8346  0.7744  0.7744  0.7711  0.7711  0.7420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.82428212
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.84329016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.62004622
  PAW double counting   =      7195.03078208    -7211.58951898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1056.11377852
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12372265 eV

  energy without entropy =     -158.12372265  energy(sigma->0) =     -158.12372265


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




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


    POTLOK:  cpu time      1.8416: real time      1.8516
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     27.0569: real time     27.2542
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.8806: real time      2.8981
    MIXING:  cpu time      0.2242: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time     32.0076: real time     32.2334

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.3209927E-02  (-0.2028594E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3352056 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.366616      0.000000     -0.646684 electrons x Angstroem
 Tr[quadrupol]      -940.909534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172889 eV
 added-field ion interaction         11.138014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16735E-01    rms(broyden)= 0.16735E-01
  rms(prec ) = 0.19978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1443
 37.7617 19.0797  8.5513  5.7119  5.7119  4.5240  3.6358  2.4737  2.4737  1.9821
  1.7746  1.7746  1.3778  1.3778  1.1588  1.1588  0.0617  1.2395  1.2395  1.0269
  1.0269  0.8721  0.8721  0.9757  0.9757  0.8576  0.8576  0.8192  0.8192  0.9322
  0.9322  0.8067  0.8067  0.7752  0.7752  0.7584  0.7584  0.7653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.07361170
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.66590973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61685517
  PAW double counting   =      7195.11231801    -7211.67048322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1056.53465924
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12051273 eV

  energy without entropy =     -158.12051273  energy(sigma->0) =     -158.12051273


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




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


    POTLOK:  cpu time      1.8485: real time      1.8591
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     27.9251: real time     28.1406
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9099: real time      2.9410
    MIXING:  cpu time      0.2281: real time      0.2295
    --------------------------------------------
      LOOP:  cpu time     32.9163: real time     33.1748

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.4474321E-02  (-0.5572496E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3349799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414070      0.000000     -0.669139 electrons x Angstroem
 Tr[quadrupol]      -942.616434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185104 eV
 added-field ion interaction         11.524763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16481E-01    rms(broyden)= 0.16481E-01
  rms(prec ) = 0.19614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1327
 37.8177 19.2031  8.4969  6.4872  6.4872  4.5818  3.6889  2.5443  2.5443  1.9896
  1.7893  1.7893  1.3940  1.3940  1.1588  1.1588  0.0617  1.2365  1.2365  1.0269
  1.0269  0.8755  0.8755  0.9591  0.9591  0.8780  0.8780  0.8232  0.8232  0.9187
  0.9187  0.7833  0.7833  0.7785  0.7785  0.7511  0.7511  0.7643  0.7643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.44814573
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.63217521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61018372
  PAW double counting   =      7194.63469594    -7211.19176695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1056.93287622
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11603841 eV

  energy without entropy =     -158.11603841  energy(sigma->0) =     -158.11603841


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




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


    POTLOK:  cpu time      1.8641: real time      1.8749
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     29.7039: real time     29.9196
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9027: real time      2.9201
    MIXING:  cpu time      0.2414: real time      0.2426
    --------------------------------------------
      LOOP:  cpu time     34.7166: real time     34.9617

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1195448E-02  (-0.3071430E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3308834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449647      0.000000     -0.685974 electrons x Angstroem
 Tr[quadrupol]      -943.041799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194536 eV
 added-field ion interaction         11.814721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76870E-02    rms(broyden)= 0.76864E-02
  rms(prec ) = 0.95166E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0562
 37.8168 19.2101  8.4964  6.5087  6.5087  4.5798  3.6971  2.5501  2.5501  1.9600
  1.7954  1.7954  1.3939  1.3939  1.1588  1.1588  1.2356  1.2356  1.0269  1.0269
  0.8756  0.8756  0.9622  0.9622  0.8782  0.8782  0.8230  0.8230  0.9192  0.9192
  0.7828  0.7828  0.7787  0.7787  0.7645  0.7645  0.7515  0.7515  0.0168  0.0617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.72867180
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.34503309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60809231
  PAW double counting   =      7194.72114011    -7211.27757711
  entropy T*S    EENTRO =        -0.00189468
  eigenvalues    EBANDS =     -1057.49599688
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11484296 eV

  energy without entropy =     -158.11294828  energy(sigma->0) =     -158.11389562


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




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


    POTLOK:  cpu time      1.8592: real time      1.8704
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.0103: real time     28.2275
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9165: real time      2.9335
    MIXING:  cpu time      0.2445: real time      0.2469
    --------------------------------------------
      LOOP:  cpu time     33.0352: real time     33.2830

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3383085E-04  (-0.2951546E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3310017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449800      0.000000     -0.686046 electrons x Angstroem
 Tr[quadrupol]      -943.051647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194577 eV
 added-field ion interaction         11.815962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75054E-02    rms(broyden)= 0.75054E-02
  rms(prec ) = 0.92623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0344
 38.1002 19.2890  8.6149  6.7237  6.7237  4.6390  3.6861  2.5755  2.5755  2.0302
  1.7600  1.7600  1.4022  1.4022  1.1587  1.1587  1.2605  1.2605  1.0268  1.0268
  0.8752  0.8752  0.9867  0.9867  0.9084  0.9084  0.8453  0.8453  0.8165  0.8165
  0.9077  0.8413  0.8413  0.7788  0.7788  0.7676  0.7676  0.7507  0.0617  0.4373
  0.4373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.72987235
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.26351999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60817398
  PAW double counting   =      7194.80465400    -7211.36100049
  entropy T*S    EENTRO =        -0.00188593
  eigenvalues    EBANDS =     -1057.57892530
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11487679 eV

  energy without entropy =     -158.11299086  energy(sigma->0) =     -158.11393382


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




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


    POTLOK:  cpu time      1.8606: real time      1.8716
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     28.2488: real time     28.4662
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.8957: real time      2.9131
    MIXING:  cpu time      0.2558: real time      0.2571
    --------------------------------------------
      LOOP:  cpu time     33.2658: real time     33.5127

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2052556E-02  (-0.8301952E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3286366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454084      0.000000     -0.688073 electrons x Angstroem
 Tr[quadrupol]      -944.063787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195728 eV
 added-field ion interaction         11.850880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20483E-01    rms(broyden)= 0.20483E-01
  rms(prec ) = 0.25105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0214
 38.5268 19.6318  9.0010  6.2870  6.2870  4.5605  3.7668  2.6150  2.6150  2.0357
  2.0357  1.2408  1.2408  1.5254  1.5254  1.3716  1.3716  1.1588  1.1588  0.0617
  1.0269  1.0269  1.1008  1.1008  0.8676  0.8676  0.9484  0.9484  0.8529  0.8529
  0.8179  0.8179  0.9062  0.9062  0.8406  0.7815  0.7815  0.7644  0.7644  0.7733
  0.7733  0.3621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76363862
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.69507025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60909320
  PAW double counting   =      7194.94076812    -7211.49701381
  entropy T*S    EENTRO =        -0.00226216
  eigenvalues    EBANDS =     -1057.18383766
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11692935 eV

  energy without entropy =     -158.11466719  energy(sigma->0) =     -158.11579827


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




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


    POTLOK:  cpu time      1.8588: real time      1.8687
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     25.6220: real time     25.8060
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9169: real time      2.9336
    MIXING:  cpu time      0.2650: real time      0.2663
    --------------------------------------------
      LOOP:  cpu time     30.6692: real time     30.8811

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.2855425E-02  (-0.1056537E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3312222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439555      0.000000     -0.681198 electrons x Angstroem
 Tr[quadrupol]      -945.124643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191836 eV
 added-field ion interaction         11.732470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59307E-02    rms(broyden)= 0.59305E-02
  rms(prec ) = 0.73068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0888
 38.8479 20.6862  9.2085  7.4065  7.4065  4.6400  3.4991  3.4991  2.6304  2.6304
  2.0779  1.7470  1.7470  1.3602  1.3602  1.1589  1.1589  0.0617  0.8187  0.8187
  1.0269  1.0269  1.1251  1.1251  0.9822  0.9822  0.8703  0.8703  0.8497  0.8497
  0.8174  0.8174  0.9757  0.9757  0.8856  0.7890  0.7890  0.7625  0.7625  0.8362
  0.7969  0.7969  0.3425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.64912048
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.47772426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61236492
  PAW double counting   =      7195.12642861    -7211.68284280
  entropy T*S    EENTRO =        -0.00180210
  eigenvalues    EBANDS =     -1056.28737337
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11407392 eV

  energy without entropy =     -158.11227182  energy(sigma->0) =     -158.11317287


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




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


    POTLOK:  cpu time      1.8633: real time      1.8733
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     27.7824: real time     27.9832
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.8996: real time      2.9190
    MIXING:  cpu time      0.2739: real time      0.2752
    --------------------------------------------
      LOOP:  cpu time     32.8240: real time     33.0554

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2841553E-02  (-0.1579956E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3278618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446461      0.000000     -0.684466 electrons x Angstroem
 Tr[quadrupol]      -946.359688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193682 eV
 added-field ion interaction         11.788755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25883E-01    rms(broyden)= 0.25883E-01
  rms(prec ) = 0.31383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0580
 39.0625 21.0084  9.3933  7.5432  7.5432  4.8098  3.4253  3.4253  2.7027  2.7027
  1.8040  1.8040  1.4807  1.4807  1.3465  1.3465  0.0617  1.1592  1.1592  0.8436
  0.8436  1.0264  1.0264  1.0711  1.0711  1.0404  1.0404  0.3174  0.8663  0.8663
  0.8545  0.8545  0.8182  0.8182  0.9027  0.9027  0.8768  0.7768  0.7768  0.7689
  0.7689  0.7355  0.7355  0.6894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.70356047
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.80397719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61177228
  PAW double counting   =      7195.13757526    -7211.69381268
  entropy T*S    EENTRO =        -0.00265164
  eigenvalues    EBANDS =     -1056.01713656
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11691547 eV

  energy without entropy =     -158.11426384  energy(sigma->0) =     -158.11558966


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




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


    POTLOK:  cpu time      1.8620: real time      1.8751
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     29.4009: real time     29.6265
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9159: real time      2.9330
    MIXING:  cpu time      0.2546: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time     34.4381: real time     34.6951

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.9197345E-03  (-0.2275078E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443648      0.000000     -0.683135 electrons x Angstroem
 Tr[quadrupol]      -946.447838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192929 eV
 added-field ion interaction         11.765826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20545E-01    rms(broyden)= 0.20545E-01
  rms(prec ) = 0.24943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7557
 19.4046 19.4046  9.0190  7.3659  7.3659  4.5882  3.4742  3.3819  3.3819  2.4317
  2.0623  2.0623  1.7616  1.7616  1.2846  1.2846  0.0475  1.4902  0.9135  0.9135
  0.3426  1.2322  1.2322  0.7408  0.7408  0.9015  0.9015  0.9846  0.9846  0.9135
  0.9135  0.6501  0.6501  0.8825  0.8825  0.7965  0.7576  0.7576  0.7815  0.7815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.68138378
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.83329415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61116089
  PAW double counting   =      7195.05746664    -7211.61364137
  entropy T*S    EENTRO =        -0.00215916
  eigenvalues    EBANDS =     -1055.96466697
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11599574 eV

  energy without entropy =     -158.11383658  energy(sigma->0) =     -158.11491616


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




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


    POTLOK:  cpu time      1.8695: real time      1.8810
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     25.7884: real time     25.9867
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9039: real time      2.9226
    MIXING:  cpu time      0.2480: real time      0.2497
    --------------------------------------------
      LOOP:  cpu time     30.8146: real time     31.0448

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.4736225E-03  (-0.1478312E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3290423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441507      0.000000     -0.682122 electrons x Angstroem
 Tr[quadrupol]      -946.816964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192357 eV
 added-field ion interaction         11.748376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19317E-01    rms(broyden)= 0.19317E-01
  rms(prec ) = 0.23476E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8897
 23.0950 18.2713 11.2626  7.6857  7.6857  5.1327  5.1327  3.0678  3.0678  2.3649
  2.1275  2.1275  1.4854  1.4854  0.0477  1.6619  1.5706  1.5706  0.8369  0.8369
  0.3544  1.1679  1.1679  0.7795  0.7795  1.1541  1.1541  0.9393  0.9393  0.5384
  0.8723  0.8723  0.9085  0.9085  0.8060  0.8060  0.6977  0.7625  0.7625  0.7951
  0.7951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.66450604
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.75535925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60899258
  PAW double counting   =      7194.86578695    -7211.42187838
  entropy T*S    EENTRO =        -0.00206554
  eigenvalues    EBANDS =     -1056.02325912
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11552212 eV

  energy without entropy =     -158.11345658  energy(sigma->0) =     -158.11448935


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




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


    POTLOK:  cpu time      1.8778: real time      1.8901
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     25.1166: real time     25.3101
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9155: real time      2.9321
    MIXING:  cpu time      0.2547: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time     30.1691: real time     30.3927

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1266316E-02  (-0.1850339E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3277763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443025      0.000000     -0.682840 electrons x Angstroem
 Tr[quadrupol]      -947.588574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192762 eV
 added-field ion interaction         11.760749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26747E-01    rms(broyden)= 0.26747E-01
  rms(prec ) = 0.32497E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9075
 24.6351 17.7058 11.9752  7.5191  7.5191  5.4064  5.4064  3.0693  3.0693  2.5271
  2.5271  2.0890  1.8881  1.7118  1.7118  0.0498  1.3772  1.3772  0.2783  0.6551
  0.6551  0.9198  0.9198  1.1502  1.1502  1.2524  1.0798  0.8716  0.8716  0.9282
  0.9282  0.9420  0.9420  0.7392  0.7392  0.8558  0.8558  0.6989  0.7627  0.7627
  0.7948  0.7948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.67647307
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39117.09383700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61003972
  PAW double counting   =      7194.86261457    -7211.41876431
  entropy T*S    EENTRO =        -0.00272288
  eigenvalues    EBANDS =     -1055.69834619
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11678843 eV

  energy without entropy =     -158.11406556  energy(sigma->0) =     -158.11542699


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




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


    POTLOK:  cpu time      1.8825: real time      1.8926
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     21.7631: real time     21.9361
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.8984: real time      2.9216
    MIXING:  cpu time      0.2660: real time      0.2678
    --------------------------------------------
      LOOP:  cpu time     26.8147: real time     27.0228

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.6236999E-03  (-0.4870682E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3285309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441169      0.000000     -0.681962 electrons x Angstroem
 Tr[quadrupol]      -947.618035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192267 eV
 added-field ion interaction         11.745626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22149E-01    rms(broyden)= 0.22149E-01
  rms(prec ) = 0.26960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9971
 27.4052 18.5927 12.1551  7.6679  7.6679  6.7567  4.9359  3.2146  2.7268  2.7268
  2.3571  2.0844  2.0844  1.9478  1.7211  1.7211  0.0479  1.1857  1.1857  1.2945
  1.2945  0.3059  1.2795  0.9324  0.9324  0.6965  0.6965  0.9116  0.9116  0.8948
  0.8948  0.9599  0.9599  0.8100  0.8100  0.8593  0.7065  0.7065  0.7995  0.7995
  0.7892  0.7222  0.7222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.66184641
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39117.09935470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61010090
  PAW double counting   =      7194.86941731    -7211.42565571
  entropy T*S    EENTRO =        -0.00231857
  eigenvalues    EBANDS =     -1055.67795497
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11616473 eV

  energy without entropy =     -158.11384617  energy(sigma->0) =     -158.11500545


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




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


    POTLOK:  cpu time      1.8777: real time      1.8893
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     21.2740: real time     21.4532
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9123: real time      2.9332
    MIXING:  cpu time      0.2746: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time     26.3431: real time     26.5565

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.1336202E-04  (-0.1417751E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3285686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441335      0.000000     -0.682041 electrons x Angstroem
 Tr[quadrupol]      -947.612897

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192311 eV
 added-field ion interaction         11.746977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21944E-01    rms(broyden)= 0.21944E-01
  rms(prec ) = 0.26726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0133
 29.2052 17.8843 12.8944  7.6246  7.6246  7.1662  4.6915  3.5595  2.9267  2.9267
  2.3811  2.3811  1.9383  1.9383  1.7684  1.7684  0.0419  1.2476  1.2476  1.2760
  1.2760  0.9269  0.9269  0.3460  1.2610  0.7189  0.7189  0.9190  0.9190  0.5953
  0.5953  0.9578  0.9578  0.8811  0.8811  0.8323  0.8323  0.8633  0.8502  0.8502
  0.7007  0.7510  0.7510  0.7797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.66315263
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.94042557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60929399
  PAW double counting   =      7195.00237495    -7211.55868090
  entropy T*S    EENTRO =        -0.00230196
  eigenvalues    EBANDS =     -1055.83731910
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11615137 eV

  energy without entropy =     -158.11384941  energy(sigma->0) =     -158.11500039


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




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


    POTLOK:  cpu time      1.8634: real time      1.8756
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     23.9291: real time     24.1081
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.8959: real time      2.9122
    MIXING:  cpu time      0.2555: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time     28.9487: real time     29.1573

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1141479E-02  (-0.1593139E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3271958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445864      0.000000     -0.684184 electrons x Angstroem
 Tr[quadrupol]      -947.250274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193522 eV
 added-field ion interaction         11.783890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30214E-01    rms(broyden)= 0.30214E-01
  rms(prec ) = 0.36779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9227
 29.4700 13.0109  7.9132  7.9132  7.4158  6.0022  4.4163  3.2438  3.2438  2.9767
  2.1474  2.1474  0.0164  1.8490  1.8490  1.3022  1.3022  1.7380  1.6484  1.3252
  1.3252  0.2879  0.9161  0.9161  0.5222  0.5222  1.1204  0.8917  0.8917  0.7201
  0.7201  0.8922  0.8922  0.8370  0.8370  0.6312  0.7087  0.7087  0.7778  0.8584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.69885481
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.53460134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60780078
  PAW double counting   =      7195.09509392    -7211.65143844
  entropy T*S    EENTRO =        -0.00301207
  eigenvalues    EBANDS =     -1056.27774511
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11729285 eV

  energy without entropy =     -158.11428078  energy(sigma->0) =     -158.11578682


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




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


    POTLOK:  cpu time      1.8642: real time      1.8744
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     22.9955: real time     23.1564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9142: real time      2.9314
    MIXING:  cpu time      0.2455: real time      0.2467
    --------------------------------------------
      LOOP:  cpu time     28.0239: real time     28.2134

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.4311751E-03  (-0.9213733E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3279078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445044      0.000000     -0.683796 electrons x Angstroem
 Tr[quadrupol]      -947.159345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193302 eV
 added-field ion interaction         11.777207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25961E-01    rms(broyden)= 0.25961E-01
  rms(prec ) = 0.31625E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9092
 30.3417 13.0455  7.8447  7.8447  7.3677  5.9783  4.3996  3.0737  3.0737  2.5704
  2.5704  1.8178  1.8178  2.0112  2.0112  1.7595  1.5857  1.5857  0.0337  1.2723
  1.2723  0.2809  1.0749  1.0749  0.8819  0.8819  0.6112  0.6112  0.9776  0.9776
  0.6419  0.6419  0.8314  0.8314  0.7919  0.7919  0.8822  0.8822  0.7092  0.7685
  0.8536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.69239184
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.49560321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60786525
  PAW double counting   =      7195.09392490    -7211.65029649
  entropy T*S    EENTRO =        -0.00268126
  eigenvalues    EBANDS =     -1056.31021729
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11686167 eV

  energy without entropy =     -158.11418041  energy(sigma->0) =     -158.11552104


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




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


    POTLOK:  cpu time      1.8609: real time      1.8709
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     21.3055: real time     21.4601
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.9179: real time      2.9353
    MIXING:  cpu time      0.2549: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time     26.3448: real time     26.5286

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2486732E-03  (-0.6251200E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3275747 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446065      0.000000     -0.684279 electrons x Angstroem
 Tr[quadrupol]      -947.003218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193575 eV
 added-field ion interaction         11.785525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27951E-01    rms(broyden)= 0.27951E-01
  rms(prec ) = 0.34019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9784
 31.8765 13.7557  7.4713  7.4713  7.7618  6.0338  4.2061  4.1096  4.1096  2.9672
  2.9672  2.0351  2.0351  2.0036  2.0036  0.0254  1.7066  0.2717  1.3794  1.3794
  1.2142  1.2142  1.3528  0.8645  0.8645  1.2000  1.2000  0.4673  0.9284  0.9284
  0.7083  0.7083  0.6419  0.6419  0.8713  0.8713  0.8790  0.8790  0.7039  0.7563
  0.8144  0.8144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.70043605
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.41145483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60784472
  PAW double counting   =      7195.06404407    -7211.62042647
  entropy T*S    EENTRO =        -0.00284002
  eigenvalues    EBANDS =     -1056.40246846
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11711035 eV

  energy without entropy =     -158.11427033  energy(sigma->0) =     -158.11569034


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




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


    POTLOK:  cpu time      1.8591: real time      1.8686
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     18.6519: real time     18.7963
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9247: real time      2.9447
    MIXING:  cpu time      0.2631: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time     23.7033: real time     23.8791

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.3880081E-03  (-0.6038912E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3282672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446445      0.000000     -0.684458 electrons x Angstroem
 Tr[quadrupol]      -946.449470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193677 eV
 added-field ion interaction         11.788619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23742E-01    rms(broyden)= 0.23742E-01
  rms(prec ) = 0.28921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9494
 32.4135 13.8699  8.1629  6.7029  6.7029  6.1764  4.8819  4.8819  4.0692  2.8774
  2.8774  2.0678  2.0678  1.9784  1.9784  0.0240  1.7013  1.5295  1.4417  1.4417
  0.2513  1.1045  1.1045  0.9454  0.9454  1.1941  1.1941  0.9644  0.9644  0.5632
  0.5632  0.6213  0.6213  0.7218  0.7218  0.8314  0.8314  0.8843  0.8843  0.7013
  0.7362  0.8138  0.8138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.70342849
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39116.11667770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60732260
  PAW double counting   =      7195.03606980    -7211.59250945
  entropy T*S    EENTRO =        -0.00249076
  eigenvalues    EBANDS =     -1056.69961992
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11672234 eV

  energy without entropy =     -158.11423158  energy(sigma->0) =     -158.11547696


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




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


    POTLOK:  cpu time      1.8600: real time      1.8695
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     22.7266: real time     22.9001
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.8954: real time      2.9233
    MIXING:  cpu time      0.2767: real time      0.2784
    --------------------------------------------
      LOOP:  cpu time     27.7631: real time     27.9756

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1566159E-02  (-0.3992806E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3259495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451660      0.000000     -0.686926 electrons x Angstroem
 Tr[quadrupol]      -945.726246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195076 eV
 added-field ion interaction         11.831126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37620E-01    rms(broyden)= 0.37620E-01
  rms(prec ) = 0.45753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9054
 32.5112 13.8998  8.3615  6.4975  6.4975  6.3559  5.0154  5.0154  4.0644  2.8468
  2.8468  2.0731  2.0731  2.0112  2.0112  0.0056  1.6277  1.6277  1.0600  1.0600
  1.4174  1.4174  0.2468  0.5997  0.5997  1.2185  1.2185  0.4335  0.9911  0.9911
  0.9782  0.9782  0.6342  0.6342  0.7855  0.7855  0.8813  0.8813  0.8182  0.8182
  0.6755  0.8120  0.8120  0.7501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.74453629
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.73549444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60648570
  PAW double counting   =      7194.97743315    -7211.53385641
  entropy T*S    EENTRO =        -0.00350257
  eigenvalues    EBANDS =     -1057.12164481
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11828850 eV

  energy without entropy =     -158.11478593  energy(sigma->0) =     -158.11653721


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




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


    POTLOK:  cpu time      1.8612: real time      1.8742
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     22.7004: real time     22.9016
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      2.9189: real time      2.9402
    MIXING:  cpu time      0.2525: real time      0.2540
    --------------------------------------------
      LOOP:  cpu time     27.7378: real time     27.9750

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.7122551E-03  (-0.2047120E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3273823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450993      0.000000     -0.686610 electrons x Angstroem
 Tr[quadrupol]      -945.280923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194897 eV
 added-field ion interaction         11.825686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28942E-01    rms(broyden)= 0.28942E-01
  rms(prec ) = 0.35252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7197
 25.0409 11.0011  7.9484  7.9484  5.6068  4.0628  4.0628  3.6487  3.6487  2.2685
  2.2685  2.4747  2.0096  2.0096  1.7570  1.7570  0.0198  1.5554  1.5554  1.5183
  1.2427  1.2427  0.4047  0.4047  0.8830  0.8830  0.6025  0.6025  1.1074  1.1074
  1.0259  0.8014  0.8014  0.7728  0.7728  0.6920  0.8030  0.8030  0.8372  0.8372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.73927571
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.55946125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60622465
  PAW double counting   =      7194.94510106    -7211.50156398
  entropy T*S    EENTRO =        -0.00293753
  eigenvalues    EBANDS =     -1057.29196949
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11757624 eV

  energy without entropy =     -158.11463872  energy(sigma->0) =     -158.11610748


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




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


    POTLOK:  cpu time      1.8588: real time      1.8685
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     20.3372: real time     20.4806
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.2062: real time      3.2258
    MIXING:  cpu time      0.2548: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time     25.6613: real time     25.8365

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.3612368E-03  (-0.3060953E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3268520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452321      0.000000     -0.687239 electrons x Angstroem
 Tr[quadrupol]      -944.641081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195254 eV
 added-field ion interaction         11.836513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32141E-01    rms(broyden)= 0.32141E-01
  rms(prec ) = 0.39129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7361
 24.9948 10.9867  8.0346  8.0346  5.8006  4.6705  4.6705  3.9461  3.9461  2.3093
  2.3093  2.3994  2.3994  1.8473  1.7732  1.7732  0.0729  0.0729  1.5731  1.5731
  1.3463  1.3463  1.2913  1.2913  0.8977  0.8977  0.5895  0.5895  1.0896  1.0896
  0.8913  0.8913  0.5900  0.5900  0.6398  0.7648  0.7648  0.8714  0.8714  0.8455
  0.8455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.74974614
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39115.37916385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60604319
  PAW double counting   =      7194.89397600    -7211.45038524
  entropy T*S    EENTRO =        -0.00316830
  eigenvalues    EBANDS =     -1057.48274000
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11793748 eV

  energy without entropy =     -158.11476918  energy(sigma->0) =     -158.11635333


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




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


    POTLOK:  cpu time      2.1506: real time      2.1631
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     21.5377: real time     21.6979
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9195: real time      2.9370
    MIXING:  cpu time      0.2532: real time      0.2544
    --------------------------------------------
      LOOP:  cpu time     26.8657: real time     27.0572

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.1505585E-02  (-0.1316784E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3289485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450308      0.000000     -0.686287 electrons x Angstroem
 Tr[quadrupol]      -942.882768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194713 eV
 added-field ion interaction         11.820109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19619E-01    rms(broyden)= 0.19619E-01
  rms(prec ) = 0.23949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7502
 24.6946 10.4459  8.5417  8.5417  6.3845  4.8009  4.8009  4.6712  3.6662  2.5730
  2.0257  2.0257  2.3038  2.3038  2.1885  1.8513  1.8513  1.6660  0.0363  1.4356
  1.4356  0.9174  0.9174  1.1534  1.1534  1.0347  1.0347  0.3004  0.5662  0.5662
  0.4062  1.2019  0.7101  0.7101  0.8735  0.8735  0.6990  0.6990  0.9466  0.8787
  0.8787  0.7424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.73388315
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39114.80876901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60541850
  PAW double counting   =      7194.79329568    -7211.34968172
  entropy T*S    EENTRO =        -0.00212970
  eigenvalues    EBANDS =     -1058.03620338
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11643190 eV

  energy without entropy =     -158.11430220  energy(sigma->0) =     -158.11536705


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




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


    POTLOK:  cpu time      1.8635: real time      1.8737
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     24.6710: real time     24.8426
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.9172: real time      2.9387
    MIXING:  cpu time      0.2672: real time      0.2685
    --------------------------------------------
      LOOP:  cpu time     29.7244: real time     29.9290

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.7877085E-03  (-0.9311965E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3293921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449526      0.000000     -0.685917 electrons x Angstroem
 Tr[quadrupol]      -941.318426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194503 eV
 added-field ion interaction         11.813737 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16908E-01    rms(broyden)= 0.16908E-01
  rms(prec ) = 0.20614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7520
 24.9640  9.9871  9.9871  9.0956  6.0418  4.8474  4.8474  4.9658  3.7021  2.6166
  2.4644  1.9371  1.9371  2.2032  2.2032  0.0050  1.8185  1.8185  1.6650  1.0610
  1.0610  0.3374  0.3374  1.3936  1.3936  1.3199  0.4700  0.8797  0.8797  0.9369
  0.9369  1.1288  1.1288  0.6791  0.6791  0.7161  0.7161  0.8649  0.8649  0.7351
  0.8833  0.8833  0.9448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.72772016
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39114.25572334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60493805
  PAW double counting   =      7194.74327988    -7211.29960581
  entropy T*S    EENTRO =        -0.00205453
  eigenvalues    EBANDS =     -1058.58195318
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11564419 eV

  energy without entropy =     -158.11358966  energy(sigma->0) =     -158.11461692


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




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


    POTLOK:  cpu time      1.8688: real time      1.8791
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     22.9881: real time     23.1503
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      2.9249: real time      2.9422
    MIXING:  cpu time      0.2668: real time      0.2687
    --------------------------------------------
      LOOP:  cpu time     28.0532: real time     28.2449

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3694085E-03  (-0.1239870E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3305309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451179      0.000000     -0.686699 electrons x Angstroem
 Tr[quadrupol]      -939.129089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194947 eV
 added-field ion interaction         11.827204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10163E-01    rms(broyden)= 0.10163E-01
  rms(prec ) = 0.12372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7615
 25.2681 10.7111 10.7111  8.9477  6.0787  5.0999  5.0999  4.6143  3.6947  2.5964
  2.5964  2.3041  2.3041  1.5595  1.5595  1.6253  1.6253  1.8757  1.7592  1.7592
  0.0004  0.1132  1.3804  1.3804  1.3214  0.9030  0.9030  1.1292  1.1292  0.9495
  0.9495  0.5567  0.5567  0.5045  0.6526  0.6526  0.7117  0.7117  0.8631  0.8631
  0.7511  0.9667  0.8836  0.8836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.74074439
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39113.37931688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60384393
  PAW double counting   =      7194.66738596    -7211.22352518
  entropy T*S    EENTRO =        -0.00196440
  eigenvalues    EBANDS =     -1059.47019719
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11527478 eV

  energy without entropy =     -158.11331037  energy(sigma->0) =     -158.11429258


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




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


    POTLOK:  cpu time      1.8663: real time      1.8764
    SETDIJ:  cpu time      0.0040: real time      0.0043
     EDDAV:  cpu time     20.8354: real time     20.9823
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9091: real time      2.9256
    MIXING:  cpu time      0.2634: real time      0.2652
    --------------------------------------------
      LOOP:  cpu time     25.8787: real time     26.0541

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.5554376E-03  (-0.7910276E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3298077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454161      0.000000     -0.688110 electrons x Angstroem
 Tr[quadrupol]      -938.658721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195749 eV
 added-field ion interaction         11.851508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14592E-01    rms(broyden)= 0.14592E-01
  rms(prec ) = 0.17695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8322
 22.9914 10.8758 10.8758  6.3745  6.3745  6.1548  6.1548  3.3450  1.8519  1.8519
  2.7466  2.7466  2.3009  2.3009  1.8086  1.8086  1.8588  1.7539  1.7539  0.0001
  1.5596  1.4379  0.2927  0.8461  0.8461  1.0551  1.0551  1.1734  1.0389  1.0389
  0.6258  0.6258  0.5052  0.6125  0.6125  0.7748  0.7748  0.9160  0.7574  0.8106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76424570
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39113.12959721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60355481
  PAW double counting   =      7194.64135805    -7211.19743106
  entropy T*S    EENTRO =        -0.00204645
  eigenvalues    EBANDS =     -1059.74366865
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11583022 eV

  energy without entropy =     -158.11378376  energy(sigma->0) =     -158.11480699


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




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


    POTLOK:  cpu time      1.8663: real time      1.8771
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     20.3392: real time     20.4950
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9265: real time      2.9433
    MIXING:  cpu time      0.2423: real time      0.2436
    --------------------------------------------
      LOOP:  cpu time     25.3791: real time     25.5638

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.3064741E-03  (-0.3044778E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3311972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455935      0.000000     -0.688949 electrons x Angstroem
 Tr[quadrupol]      -936.857537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196227 eV
 added-field ion interaction         11.865965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62538E-02    rms(broyden)= 0.62537E-02
  rms(prec ) = 0.75953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9071
 20.6054 14.1384 14.1384  6.5378  6.5378  6.1298  6.1298  3.5855  2.9114  2.9114
  1.7277  1.7277  2.4679  2.2285  1.9809  1.9809  0.0189  1.3839  1.3839  1.7718
  1.6425  1.6425  0.2837  1.4523  0.8559  0.8559  1.0535  1.0535  1.1367  1.1367
  0.4641  0.6118  0.6118  0.8183  0.8183  0.6271  0.7430  0.7430  0.7548  0.7935
  0.7935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.77822470
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39112.35940147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60234882
  PAW double counting   =      7194.49145727    -7211.04745666
  entropy T*S    EENTRO =        -0.00183801
  eigenvalues    EBANDS =     -1060.52661298
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11552374 eV

  energy without entropy =     -158.11368573  energy(sigma->0) =     -158.11460474


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




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


    POTLOK:  cpu time      1.8527: real time      1.8631
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     22.2507: real time     22.4406
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9046: real time      2.9218
    MIXING:  cpu time      0.2587: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time     27.2712: real time     27.4905

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5712948E-04  (-0.3468239E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3319960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456437      0.000000     -0.689187 electrons x Angstroem
 Tr[quadrupol]      -936.183248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196362 eV
 added-field ion interaction         11.870055 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14549E-02    rms(broyden)= 0.14546E-02
  rms(prec ) = 0.17894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9613
 19.2225 16.2803 16.2803  7.3408  7.3408  6.3707  5.2819  3.6645  2.9540  2.9540
  2.5297  1.8513  1.8513  2.2769  2.1424  2.1424  1.8288  1.6538  1.6538  0.0221
  1.1489  1.1489  1.4744  0.8151  0.8151  0.4325  0.4325  0.9564  0.9564  1.0574
  1.0574  1.1025  1.1025  0.5980  0.5980  0.6149  0.6149  0.7014  0.7014  0.7609
  0.8307  0.8107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.78217931
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39112.00749869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60172153
  PAW double counting   =      7194.46471670    -7211.02070826
  entropy T*S    EENTRO =        -0.00161022
  eigenvalues    EBANDS =     -1060.88202158
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11546661 eV

  energy without entropy =     -158.11385640  energy(sigma->0) =     -158.11466150


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




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


    POTLOK:  cpu time      1.8463: real time      1.8559
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     20.8486: real time     20.9922
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9231: real time      2.9414
    MIXING:  cpu time      0.2605: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time     25.8831: real time     26.0561

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.1553292E-03  (-0.2534469E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3319195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457250      0.000000     -0.689571 electrons x Angstroem
 Tr[quadrupol]      -936.099613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196582 eV
 added-field ion interaction         11.876684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19196E-02    rms(broyden)= 0.19196E-02
  rms(prec ) = 0.23330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1342
 22.3379 22.3379 15.3660  7.6512  7.6512  6.4038  4.7275  3.5114  3.3636  3.3636
  2.6399  2.1746  2.1746  2.1547  1.6253  1.6253  1.4511  1.4511  1.8192  1.6732
  1.6732  0.0177  1.4785  1.1133  1.1133  0.8398  0.8398  0.3420  0.4184  0.9790
  0.9790  1.0503  1.0503  0.6152  0.6152  0.6226  0.6675  0.6675  0.8673  0.8673
  0.7556  0.8712  0.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.78858939
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39111.85366463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60140804
  PAW double counting   =      7194.45534115    -7211.01133840
  entropy T*S    EENTRO =        -0.00163782
  eigenvalues    EBANDS =     -1061.04207426
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11562194 eV

  energy without entropy =     -158.11398412  energy(sigma->0) =     -158.11480303


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




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


    POTLOK:  cpu time      1.8529: real time      1.8639
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     22.9869: real time     23.1590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9076: real time      2.9254
    MIXING:  cpu time      0.2790: real time      0.2804
    --------------------------------------------
      LOOP:  cpu time     28.0311: real time     28.2334

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2440237E-03  (-0.1185787E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3326729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458592      0.000000     -0.690206 electrons x Angstroem
 Tr[quadrupol]      -935.574371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196944 eV
 added-field ion interaction         11.887620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25361E-02    rms(broyden)= 0.25360E-02
  rms(prec ) = 0.30933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1325
 21.9284 21.9284 16.7108  8.4400  8.4400  6.4078  4.0845  3.5240  3.5240  3.5717
  2.5404  2.1636  2.1636  2.1172  1.4861  1.4861  1.6514  1.6514  1.8599  1.7214
  0.0187  1.5247  1.3731  1.3731  1.1859  1.1859  0.2971  0.8656  0.8656  0.9573
  0.9573  0.5971  0.5971  0.5819  0.5819  0.6807  0.6807  0.9616  0.9616  0.9805
  0.8570  0.8570  0.7064  0.7826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.79916346
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39111.30657908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60023617
  PAW double counting   =      7194.41412530    -7210.97010396
  entropy T*S    EENTRO =        -0.00138309
  eigenvalues    EBANDS =     -1061.59907937
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11586596 eV

  energy without entropy =     -158.11448288  energy(sigma->0) =     -158.11517442


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




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


    POTLOK:  cpu time      1.8643: real time      1.8745
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     21.0866: real time     21.2322
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9224: real time      2.9396
    MIXING:  cpu time      0.2558: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time     26.1336: real time     26.3081

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.8894853E-04  (-0.2783844E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3328695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458610      0.000000     -0.690215 electrons x Angstroem
 Tr[quadrupol]      -935.752632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196949 eV
 added-field ion interaction         11.887765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37274E-02    rms(broyden)= 0.37274E-02
  rms(prec ) = 0.45391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7214
 23.7191 11.3656  8.0427  6.0880  6.0880  5.0247  4.0073  4.0073  2.6826  2.6083
  2.6083  2.0198  2.0198  2.0960  2.0960  1.8755  0.0122  1.7480  1.4551  1.4551
  1.4349  1.4349  0.8306  0.8306  0.7340  0.7340  1.0833  1.0833  0.5101  0.5101
  1.1642  1.0632  0.9504  0.9504  0.7924  0.7924  0.6597  0.7677  0.7677  0.7412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.79930316
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39111.18735109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59999053
  PAW double counting   =      7194.42045072    -7210.97643914
  entropy T*S    EENTRO =        -0.00130037
  eigenvalues    EBANDS =     -1061.71836332
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11595491 eV

  energy without entropy =     -158.11465455  energy(sigma->0) =     -158.11530473


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




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


    POTLOK:  cpu time      1.8700: real time      1.8801
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     23.4622: real time     23.6385
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.8990: real time      2.9193
    MIXING:  cpu time      0.2484: real time      0.2500
    --------------------------------------------
      LOOP:  cpu time     28.4846: real time     28.6930

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2584668E-03  (-0.2530118E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3337425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457395      0.000000     -0.689640 electrons x Angstroem
 Tr[quadrupol]      -936.500000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196621 eV
 added-field ion interaction         11.877862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88127E-02    rms(broyden)= 0.88127E-02
  rms(prec ) = 0.10658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7069
 23.7138 11.1715  9.0763  6.1868  6.1868  5.1198  3.9888  3.9888  2.7950  2.7950
  1.9674  1.9674  2.3443  2.1316  2.1316  2.0999  0.0135  1.7539  1.4584  1.4584
  1.4804  1.4804  0.8348  0.8348  1.2982  1.1615  1.1615  0.7269  0.7269  0.4544
  0.4544  0.9514  0.8993  0.8993  0.7781  0.7781  0.8310  0.8310  0.6799  0.6799
  0.6927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.78972821
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39111.02223216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59956955
  PAW double counting   =      7194.38279950    -7210.93886235
  entropy T*S    EENTRO =        -0.00089883
  eigenvalues    EBANDS =     -1061.87407190
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11621338 eV

  energy without entropy =     -158.11531455  energy(sigma->0) =     -158.11576397


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




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


    POTLOK:  cpu time      1.8680: real time      1.8811
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time     26.3116: real time     26.5132
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.9096: real time      2.9361
    MIXING:  cpu time      0.2540: real time      0.2558
    --------------------------------------------
      LOOP:  cpu time     31.3481: real time     31.5912

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2283242E-03  (-0.3590723E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3337888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458502      0.000000     -0.690164 electrons x Angstroem
 Tr[quadrupol]      -936.648556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196919 eV
 added-field ion interaction         11.886887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90440E-02    rms(broyden)= 0.90440E-02
  rms(prec ) = 0.10931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7250
 23.6638 11.2036 10.0387  6.3048  6.3048  5.0229  4.2215  4.2215  2.9376  2.8486
  1.9304  1.9304  2.4303  2.4303  1.8981  1.8981  1.9184  1.8332  1.8332  0.0137
  0.9351  0.9351  1.3439  1.3439  1.2254  1.2254  0.7693  0.7693  1.1757  1.1757
  0.6729  0.6729  0.5880  0.5880  0.9161  0.9161  0.8020  0.8020  0.5960  0.6235
  0.7456  0.7456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.79845416
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.77836424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59908636
  PAW double counting   =      7194.35605727    -7210.91205591
  entropy T*S    EENTRO =        -0.00088735
  eigenvalues    EBANDS =     -1062.12648657
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11644170 eV

  energy without entropy =     -158.11555435  energy(sigma->0) =     -158.11599803


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




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


    POTLOK:  cpu time      1.8968: real time      1.9071
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     21.0600: real time     21.2143
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.8997: real time      2.9202
    MIXING:  cpu time      0.2672: real time      0.2688
    --------------------------------------------
      LOOP:  cpu time     26.1285: real time     26.3152

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.2053519E-03  (-0.3882667E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3335991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460058      0.000000     -0.690900 electrons x Angstroem
 Tr[quadrupol]      -936.584123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197340 eV
 added-field ion interaction         11.899568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79010E-02    rms(broyden)= 0.79010E-02
  rms(prec ) = 0.95884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8028
 23.2844 13.6356 11.3555  5.7779  5.7779  4.9947  4.9947  5.1722  3.7714  2.6969
  2.3785  2.3785  1.9760  1.9760  2.1825  2.1825  1.8167  0.0138  1.7240  1.4731
  1.4731  1.4628  1.3610  1.0641  1.0641  0.8212  0.8212  1.1434  1.1434  0.6842
  0.6842  1.0918  0.5604  0.5604  0.9182  0.9182  0.8101  0.8101  0.6440  0.6440
  0.7350  0.7350  0.8084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.81071487
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.46323233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59890970
  PAW double counting   =      7194.35380933    -7210.90973354
  entropy T*S    EENTRO =        -0.00098720
  eigenvalues    EBANDS =     -1062.45388248
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11664706 eV

  energy without entropy =     -158.11565986  energy(sigma->0) =     -158.11615346


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




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


    POTLOK:  cpu time      1.8853: real time      1.8958
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     24.1833: real time     24.3779
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9160: real time      2.9366
    MIXING:  cpu time      0.2749: real time      0.2768
    --------------------------------------------
      LOOP:  cpu time     29.2640: real time     29.4916

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1346905E-03  (-0.1726167E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3327216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461840      0.000000     -0.691743 electrons x Angstroem
 Tr[quadrupol]      -936.825718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197822 eV
 added-field ion interaction         11.914093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27831E-02    rms(broyden)= 0.27830E-02
  rms(prec ) = 0.34054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8018
 22.5177 14.9125 11.6249  5.8694  5.8694  5.1122  5.1122  4.4752  4.4752  2.6242
  2.6242  2.4956  1.9809  1.9809  2.0839  2.0839  1.8771  1.8771  1.7058  1.7058
  0.0130  1.5424  1.3876  1.0501  1.0501  0.8263  0.8263  1.1234  1.1234  1.1209
  0.9410  0.9410  0.6975  0.6975  0.5444  0.5444  0.8015  0.8015  0.8641  0.7860
  0.6425  0.6425  0.6528  0.6528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.82475766
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.42055251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59899947
  PAW double counting   =      7194.31632080    -7210.87222418
  entropy T*S    EENTRO =        -0.00138154
  eigenvalues    EBANDS =     -1062.51045605
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11678175 eV

  energy without entropy =     -158.11540021  energy(sigma->0) =     -158.11609098


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




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


    POTLOK:  cpu time      1.8753: real time      1.8893
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     22.4970: real time     22.6931
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      2.8997: real time      2.9207
    MIXING:  cpu time      0.2591: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time     27.5355: real time     27.7683

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2189648E-03  (-0.9273287E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3318094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463468      0.000000     -0.692514 electrons x Angstroem
 Tr[quadrupol]      -936.934227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198263 eV
 added-field ion interaction         11.927365 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26960E-02    rms(broyden)= 0.26959E-02
  rms(prec ) = 0.32403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6689
 20.0804 11.5224 11.5224  5.0010  5.0010  5.4198  4.1575  4.1575  2.0324  2.0324
  2.3333  2.3333  2.2108  2.2108  1.9214  1.9214  1.8777  1.8777  0.0197  1.3020
  1.3020  1.4285  1.4285  0.7451  0.7451  0.6114  0.6114  1.1323  1.1323  1.1143
  1.1143  0.4574  0.6909  0.6909  0.8453  0.8453  0.6523  0.6523  0.8112  0.8112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83758860
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.43130181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59894018
  PAW double counting   =      7194.30246951    -7210.85837577
  entropy T*S    EENTRO =        -0.00170412
  eigenvalues    EBANDS =     -1062.51237189
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11700071 eV

  energy without entropy =     -158.11529659  energy(sigma->0) =     -158.11614865


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




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


    POTLOK:  cpu time      1.8738: real time      1.8862
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     20.5644: real time     20.7421
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9197: real time      2.9418
    MIXING:  cpu time      0.2449: real time      0.2465
    --------------------------------------------
      LOOP:  cpu time     25.6075: real time     25.8212

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1116933E-03  (-0.5290811E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3325044 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462500      0.000000     -0.692056 electrons x Angstroem
 Tr[quadrupol]      -936.909822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198001 eV
 added-field ion interaction         11.919474 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15413E-02    rms(broyden)= 0.15413E-02
  rms(prec ) = 0.18744E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7166
 19.1454 16.3992 11.1845  6.2093  4.3442  4.3442  4.1396  4.1396  2.0120  2.0120
  2.4784  2.4784  2.2795  2.2795  0.0204  1.8619  1.8619  1.8756  1.8756  1.3092
  1.3092  1.4750  1.4750  0.6714  0.6714  1.1887  1.1887  0.8554  0.8554  1.1818
  1.1818  0.5059  0.5059  0.4758  0.6571  0.6571  0.7899  0.7899  0.9278  0.9278
  0.8390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.82995994
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.37079939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59885098
  PAW double counting   =      7194.30711152    -7210.86306740
  entropy T*S    EENTRO =        -0.00146922
  eigenvalues    EBANDS =     -1062.56523003
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11688902 eV

  energy without entropy =     -158.11541980  energy(sigma->0) =     -158.11615441


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




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


    POTLOK:  cpu time      1.9245: real time      1.9370
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     20.8107: real time     20.9829
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.8973: real time      2.9137
    MIXING:  cpu time      0.2558: real time      0.2571
    --------------------------------------------
      LOOP:  cpu time     25.8933: real time     26.0957

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.7189852E-04  (-0.5656125E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3324453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463017      0.000000     -0.692300 electrons x Angstroem
 Tr[quadrupol]      -936.881869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198140 eV
 added-field ion interaction         11.923682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11421E-02    rms(broyden)= 0.11421E-02
  rms(prec ) = 0.13861E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7866
 23.7749 15.0201 11.1416  6.4823  4.3553  4.3553  4.2161  4.2161  2.6457  2.6457
  2.0302  2.0302  2.4725  2.1085  2.1085  1.9300  1.9300  1.8566  0.0173  1.3770
  1.3770  1.4544  1.4544  0.6620  0.6620  1.1919  1.1919  1.2213  1.2213  0.4022
  0.9137  0.9137  0.9779  0.9779  0.7565  0.7565  0.6733  0.6733  0.6235  0.6235
  0.7982  0.7982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83402879
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.30264956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59861261
  PAW double counting   =      7194.31677662    -7210.87273354
  entropy T*S    EENTRO =        -0.00149675
  eigenvalues    EBANDS =     -1062.63725366
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11696092 eV

  energy without entropy =     -158.11546417  energy(sigma->0) =     -158.11621254


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




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


    POTLOK:  cpu time      1.8763: real time      1.8863
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     19.1134: real time     19.2838
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9278: real time      2.9455
    MIXING:  cpu time      0.2659: real time      0.2673
    --------------------------------------------
      LOOP:  cpu time     24.1880: real time     24.3874

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1552941E-04  (-0.3797032E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3323446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463068      0.000000     -0.692325 electrons x Angstroem
 Tr[quadrupol]      -936.982688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198154 eV
 added-field ion interaction         11.924103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50887E-03    rms(broyden)= 0.50886E-03
  rms(prec ) = 0.61482E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8516
 26.0337 15.5277 11.2427  6.6378  4.8692  4.8692  4.4154  4.4154  2.8053  2.8053
  1.9005  1.9005  2.2602  2.2602  2.0379  1.9617  1.9617  1.8832  1.4683  1.4683
  0.0191  1.4696  1.4696  1.4209  1.0964  1.0964  1.1793  1.1793  0.7042  0.7042
  0.7150  0.7150  0.8680  0.8680  0.5242  0.5242  0.6683  0.6683  0.6426  0.6426
  0.8170  0.8170  1.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83443589
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.32764123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59856638
  PAW double counting   =      7194.33680310    -7210.89278494
  entropy T*S    EENTRO =        -0.00153587
  eigenvalues    EBANDS =     -1062.61257437
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11697645 eV

  energy without entropy =     -158.11544058  energy(sigma->0) =     -158.11620851


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




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


    POTLOK:  cpu time      1.8787: real time      1.8886
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     20.3644: real time     20.5070
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9062: real time      2.9232
    MIXING:  cpu time      0.2750: real time      0.2767
    --------------------------------------------
      LOOP:  cpu time     25.4289: real time     25.6002

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1048236E-03  (-0.1358870E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3318736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463811      0.000000     -0.692676 electrons x Angstroem
 Tr[quadrupol]      -937.075689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198356 eV
 added-field ion interaction         11.930157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23450E-02    rms(broyden)= 0.23450E-02
  rms(prec ) = 0.28411E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8845
 24.9092 18.2288 11.5918  6.9471  4.8705  4.8705  4.5765  4.5765  2.8241  2.8241
  2.0418  2.0418  2.2901  2.2901  2.0962  2.0962  1.9322  1.8832  0.0167  1.4470
  1.4470  1.4908  1.4908  1.4027  0.8829  0.8829  1.2414  1.2414  1.1124  1.1124
  1.1125  0.6315  0.6315  0.4778  0.8508  0.8508  0.6665  0.6665  0.6162  0.6162
  0.7351  0.7351  0.8349  0.8349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.84028829
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.35283753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59859315
  PAW double counting   =      7194.34775933    -7210.90374340
  entropy T*S    EENTRO =        -0.00169256
  eigenvalues    EBANDS =     -1062.59320314
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11708127 eV

  energy without entropy =     -158.11538871  energy(sigma->0) =     -158.11623499


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




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


    POTLOK:  cpu time      1.8736: real time      1.8844
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     20.3535: real time     20.5039
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9356: real time      2.9539
    MIXING:  cpu time      0.2549: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time     25.4223: real time     25.6041

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.2281662E-04  (-0.8901914E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3320170 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463654      0.000000     -0.692602 electrons x Angstroem
 Tr[quadrupol]      -937.101256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198313 eV
 added-field ion interaction         11.928874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14734E-02    rms(broyden)= 0.14734E-02
  rms(prec ) = 0.17848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9271
 21.0729 21.0729  9.3578  7.0175  4.3116  4.3116  4.3776  4.3776  2.6249  2.6249
  2.2932  1.8614  1.8614  2.0953  2.0953  0.0124  1.2950  1.2950  1.7721  1.7721
  1.7531  1.3833  1.3833  1.4740  1.4740  0.7528  0.7528  0.8600  0.8600  0.4945
  0.6073  0.6364  0.6364  0.7323  0.7323  1.0366  1.0366  1.0560  1.0560  0.8653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83904786
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.33489638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59859112
  PAW double counting   =      7194.34995521    -7210.90595069
  entropy T*S    EENTRO =        -0.00164756
  eigenvalues    EBANDS =     -1062.60991260
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11705845 eV

  energy without entropy =     -158.11541089  energy(sigma->0) =     -158.11623467


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




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


    POTLOK:  cpu time      1.8863: real time      1.8973
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     19.3916: real time     19.5324
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9021: real time      2.9190
    MIXING:  cpu time      0.2496: real time      0.2509
    --------------------------------------------
      LOOP:  cpu time     24.4341: real time     24.6042

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1096754E-04  (-0.1045645E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3320785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463743      0.000000     -0.692644 electrons x Angstroem
 Tr[quadrupol]      -937.088332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198337 eV
 added-field ion interaction         11.929599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11078E-02    rms(broyden)= 0.11078E-02
  rms(prec ) = 0.13404E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8990
 21.1422 21.1422  9.3577  7.2604  4.2920  4.2920  4.4988  4.4988  2.6366  2.6366
  2.1860  2.1860  1.8633  1.8633  2.1155  0.0120  1.7950  1.7950  1.7640  1.4321
  1.4321  1.4799  1.4799  1.3352  1.3352  1.0623  1.0623  1.1131  1.1131  0.8996
  0.8996  0.6985  0.6985  0.8268  0.8268  0.8574  0.4981  0.6266  0.6266  0.6831
  0.5344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83974898
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.29906500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59849908
  PAW double counting   =      7194.35461893    -7210.91061534
  entropy T*S    EENTRO =        -0.00162831
  eigenvalues    EBANDS =     -1062.64638233
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11706942 eV

  energy without entropy =     -158.11544111  energy(sigma->0) =     -158.11625526


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




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


    POTLOK:  cpu time      1.8808: real time      1.8911
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     20.5984: real time     20.7571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9161: real time      2.9332
    MIXING:  cpu time      0.2550: real time      0.2563
    --------------------------------------------
      LOOP:  cpu time     25.6550: real time     25.8423

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1113504E-04  (-0.8760578E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3320665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463824      0.000000     -0.692682 electrons x Angstroem
 Tr[quadrupol]      -937.061242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198359 eV
 added-field ion interaction         11.930260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11856E-02    rms(broyden)= 0.11856E-02
  rms(prec ) = 0.14365E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8785
 21.2614 21.2614  9.3113  7.2592  4.5347  4.5347  4.2775  4.2775  2.6514  2.6514
  2.2186  2.2186  2.1490  2.1490  1.8835  1.8835  0.0126  1.7822  1.7822  1.7988
  1.4517  1.4517  1.4613  1.4613  1.0680  1.0680  1.3487  1.1429  1.1429  0.7057
  0.7057  0.8739  0.8739  0.8198  0.8198  0.5197  0.5197  0.6359  0.6359  0.8065
  0.8065  0.6794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.84038777
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.28620467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59842925
  PAW double counting   =      7194.35515615    -7210.91115454
  entropy T*S    EENTRO =        -0.00163301
  eigenvalues    EBANDS =     -1062.65981608
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11708056 eV

  energy without entropy =     -158.11544754  energy(sigma->0) =     -158.11626405


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




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


    POTLOK:  cpu time      1.8815: real time      1.8920
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     20.3601: real time     20.5059
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9060: real time      2.9221
    MIXING:  cpu time      0.2690: real time      0.2707
    --------------------------------------------
      LOOP:  cpu time     25.4210: real time     25.5953

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.2052878E-04  (-0.7985387E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3321777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463668      0.000000     -0.692609 electrons x Angstroem
 Tr[quadrupol]      -937.036850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198317 eV
 added-field ion interaction         11.928994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51175E-03    rms(broyden)= 0.51174E-03
  rms(prec ) = 0.62274E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8471
 21.1118 21.1118  9.4974  7.2363  4.5303  4.5303  3.8735  3.8735  3.1608  3.1608
  2.6709  2.4671  2.4671  1.8492  1.8492  1.8718  1.7946  1.7946  0.0128  1.7617
  1.3644  1.3644  1.0795  1.0795  1.4657  1.4657  1.2862  1.2862  0.9162  0.9162
  0.7396  0.7396  0.4656  0.5379  0.5379  0.7008  0.7008  0.8760  0.8760  0.7331
  0.7331  0.7125  1.2233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83916347
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.27659339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59840226
  PAW double counting   =      7194.35135598    -7210.90736216
  entropy T*S    EENTRO =        -0.00159631
  eigenvalues    EBANDS =     -1062.66818446
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11706003 eV

  energy without entropy =     -158.11546371  energy(sigma->0) =     -158.11626187


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




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


    POTLOK:  cpu time      1.8839: real time      1.8948
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     20.7713: real time     20.9523
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9146: real time      2.9315
    MIXING:  cpu time      0.2693: real time      0.2708
    --------------------------------------------
      LOOP:  cpu time     25.8438: real time     26.0541

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.6490934E-05  (-0.8243128E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3321568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463717      0.000000     -0.692632 electrons x Angstroem
 Tr[quadrupol]      -937.015610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198330 eV
 added-field ion interaction         11.929387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64395E-03    rms(broyden)= 0.64395E-03
  rms(prec ) = 0.78298E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8511
 21.0610 21.0610  9.8905  7.2907  4.7752  4.7752  4.4939  4.0176  4.0176  2.5951
  2.4787  2.3030  2.3030  1.9304  1.9304  0.0129  1.8556  1.8556  1.0990  1.0990
  1.7610  1.5192  1.5192  1.5729  1.5729  1.3162  1.3162  1.3587  1.3587  0.8198
  0.8198  0.6992  0.6992  1.0474  1.0474  0.8403  0.8403  0.4982  0.5911  0.5911
  0.5818  0.7592  0.7592  0.7138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83954423
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.27222490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59839391
  PAW double counting   =      7194.35108480    -7210.90708972
  entropy T*S    EENTRO =        -0.00160379
  eigenvalues    EBANDS =     -1062.67292565
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11706652 eV

  energy without entropy =     -158.11546273  energy(sigma->0) =     -158.11626463


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.8926: real time      1.9029
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     20.5729: real time     20.7488
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9043: real time      2.9209
    MIXING:  cpu time      0.2600: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time     25.6342: real time     25.8393

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3040675E-05  (-0.3324952E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3321879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463692      0.000000     -0.692620 electrons x Angstroem
 Tr[quadrupol]      -937.003674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198323 eV
 added-field ion interaction         11.929188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45783E-03    rms(broyden)= 0.45783E-03
  rms(prec ) = 0.55646E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6407
 18.4149 18.4149  7.0021  5.1188  5.1188  4.6379  4.6379  2.6787  2.4626  2.4626
  2.0269  2.0269  1.9902  1.5931  1.5931  1.7061  1.7061  1.7477  1.7477  0.0106
  1.6460  1.3855  1.3855  1.0618  1.0618  1.1808  1.0872  1.0872  0.4525  0.4525
  0.7721  0.7721  0.6312  0.6312  0.7788  0.7788  0.8564  0.8564  0.7521  0.9004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83935188
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.26427815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59839363
  PAW double counting   =      7194.35281490    -7210.90882070
  entropy T*S    EENTRO =        -0.00159325
  eigenvalues    EBANDS =     -1062.68068638
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11706348 eV

  energy without entropy =     -158.11547022  energy(sigma->0) =     -158.11626685


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.8944: real time      1.9047
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     20.5894: real time     20.7349
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     22.4883: real time     22.6441

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.9750775E-06  (-0.1943794E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3321879 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463684      0.000000     -0.692616 electrons x Angstroem
 Tr[quadrupol]      -936.992619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198321 eV
 added-field ion interaction         11.929122 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.83928785
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.25971067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59838908
  PAW double counting   =      7194.35543750    -7210.91144187
  entropy T*S    EENTRO =        -0.00158845
  eigenvalues    EBANDS =     -1062.68519053
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11706250 eV

  energy without entropy =     -158.11547405  energy(sigma->0) =     -158.11626828


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




 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 -63.2033       2 -58.0581       3 -61.9378       4 -59.2969       5 -60.9267
       6 -57.7532       7 -60.2533       8 -63.4552       9 -43.3029      10 -41.9639
      11 -45.8933      12 -45.0421      13 -47.8075      14 -42.2924      15 -47.4586
      16 -44.3304      17 -75.5473      18 -73.8365      19 -76.6841      20 -72.8595
      21 -71.6228      22 -71.3909      23 -74.5025      24 -76.9255
 
 
 
 E-fermi :  -6.3016     XC(G=0):  -1.4969     alpha+bet : -0.6436

 Fermi energy:        -6.3015684824

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0140      2.00000
      2     -25.7948      2.00000
      3     -24.6750      2.00000
      4     -23.6292      2.00000
      5     -22.9747      2.00000
      6     -21.9777      2.00000
      7     -20.7680      2.00000
      8     -20.4982      2.00000
      9     -17.9320      2.00000
     10     -17.6129      2.00000
     11     -16.3653      2.00000
     12     -15.5114      2.00000
     13     -14.8049      2.00000
     14     -13.7939      2.00000
     15     -12.7422      2.00000
     16     -12.3804      2.00000
     17     -12.3341      2.00000
     18     -12.0926      2.00000
     19     -12.0491      2.00000
     20     -11.8356      2.00000
     21     -11.7142      2.00000
     22     -11.6708      2.00000
     23     -10.8806      2.00000
     24     -10.6427      2.00000
     25     -10.6199      2.00000
     26      -9.8606      2.00000
     27      -9.6001      2.00000
     28      -9.5874      2.00000
     29      -9.0980      2.00000
     30      -8.9355      2.00000
     31      -8.9185      2.00000
     32      -8.2517      2.00000
     33      -7.9757      2.00000
     34      -7.8985      2.00000
     35      -6.8926      2.00000
     36      -6.7692      2.00000
     37      -6.7482      2.00000
     38      -6.4440      2.00000
     39      -6.3648      1.99999
     40      -6.3522      1.99966
     41      -6.3010      0.97026
     42      -5.1302      0.00000
     43      -4.6902      0.00000
     44      -4.5971      0.00000
     45      -4.5969      0.00000
     46      -4.3458      0.00000
     47      -4.1924      0.00000
     48      -3.9427      0.00000
     49      -3.9368      0.00000
     50      -3.5918      0.00000
     51      -3.5853      0.00000
     52      -3.4260      0.00000
     53      -3.4259      0.00000
     54      -3.2761      0.00000
     55      -2.8713      0.00000
     56      -2.7088      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.0140      2.00000
      2     -25.7949      2.00000
      3     -24.6750      2.00000
      4     -23.6292      2.00000
      5     -22.9746      2.00000
      6     -21.9777      2.00000
      7     -20.7680      2.00000
      8     -20.4981      2.00000
      9     -17.9319      2.00000
     10     -17.6129      2.00000
     11     -16.3652      2.00000
     12     -15.5113      2.00000
     13     -14.8053      2.00000
     14     -13.7944      2.00000
     15     -12.7429      2.00000
     16     -12.3826      2.00000
     17     -12.3283      2.00000
     18     -12.0976      2.00000
     19     -12.0470      2.00000
     20     -11.8340      2.00000
     21     -11.7115      2.00000
     22     -11.6742      2.00000
     23     -10.8815      2.00000
     24     -10.6413      2.00000
     25     -10.6192      2.00000
     26      -9.8608      2.00000
     27      -9.6002      2.00000
     28      -9.5883      2.00000
     29      -9.0999      2.00000
     30      -8.9336      2.00000
     31      -8.9181      2.00000
     32      -8.2534      2.00000
     33      -7.9736      2.00000
     34      -7.8981      2.00000
     35      -6.8896      2.00000
     36      -6.7712      2.00000
     37      -6.7491      2.00000
     38      -6.4435      2.00000
     39      -6.3667      2.00000
     40      -6.3505      1.99946
     41      -6.2329      0.00000
     42      -5.2105      0.00000
     43      -5.0621      0.00000
     44      -4.6835      0.00000
     45      -4.3009      0.00000
     46      -4.1871      0.00000
     47      -4.0393      0.00000
     48      -3.9481      0.00000
     49      -3.9276      0.00000
     50      -3.8473      0.00000
     51      -3.5789      0.00000
     52      -3.5613      0.00000
     53      -3.3545      0.00000
     54      -3.2331      0.00000
     55      -2.8684      0.00000
     56      -2.6722      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0139      2.00000
      2     -25.7950      2.00000
      3     -24.6750      2.00000
      4     -23.6292      2.00000
      5     -22.9746      2.00000
      6     -21.9777      2.00000
      7     -20.7681      2.00000
      8     -20.4980      2.00000
      9     -17.9319      2.00000
     10     -17.6129      2.00000
     11     -16.3652      2.00000
     12     -15.5110      2.00000
     13     -14.8060      2.00000
     14     -13.7952      2.00000
     15     -12.7439      2.00000
     16     -12.3858      2.00000
     17     -12.3187      2.00000
     18     -12.1060      2.00000
     19     -12.0435      2.00000
     20     -11.8315      2.00000
     21     -11.7072      2.00000
     22     -11.6798      2.00000
     23     -10.8829      2.00000
     24     -10.6391      2.00000
     25     -10.6181      2.00000
     26      -9.8612      2.00000
     27      -9.6005      2.00000
     28      -9.5897      2.00000
     29      -9.1030      2.00000
     30      -8.9304      2.00000
     31      -8.9175      2.00000
     32      -8.2561      2.00000
     33      -7.9703      2.00000
     34      -7.8974      2.00000
     35      -6.8846      2.00000
     36      -6.7748      2.00000
     37      -6.7507      2.00000
     38      -6.4426      2.00000
     39      -6.3699      2.00000
     40      -6.3476      1.99888
     41      -6.0284      0.00000
     42      -5.6876      0.00000
     43      -4.8579      0.00000
     44      -4.6792      0.00000
     45      -4.5161      0.00000
     46      -4.2137      0.00000
     47      -4.1004      0.00000
     48      -3.9654      0.00000
     49      -3.9038      0.00000
     50      -3.7504      0.00000
     51      -3.5693      0.00000
     52      -3.5195      0.00000
     53      -3.2921      0.00000
     54      -3.0476      0.00000
     55      -2.9612      0.00000
     56      -2.7048      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0107      2.00000
      2     -25.7945      2.00000
      3     -24.6732      2.00000
      4     -23.6273      2.00000
      5     -22.9731      2.00000
      6     -21.9764      2.00000
      7     -20.7656      2.00000
      8     -20.4980      2.00000
      9     -17.9290      2.00000
     10     -17.6098      2.00000
     11     -16.3616      2.00000
     12     -15.5099      2.00000
     13     -14.8043      2.00000
     14     -13.7934      2.00000
     15     -12.7423      2.00000
     16     -12.3809      2.00000
     17     -12.3249      2.00000
     18     -12.1353      2.00000
     19     -12.0949      2.00000
     20     -11.8349      2.00000
     21     -11.7173      2.00000
     22     -11.6819      2.00000
     23     -10.8745      2.00000
     24     -10.6750      2.00000
     25     -10.6315      2.00000
     26      -9.8536      2.00000
     27      -9.6284      2.00000
     28      -9.6053      2.00000
     29      -9.0911      2.00000
     30      -8.9495      2.00000
     31      -8.9382      2.00000
     32      -8.2468      2.00000
     33      -7.9776      2.00000
     34      -7.9245      2.00000
     35      -6.9020      2.00000
     36      -6.8123      2.00000
     37      -6.7445      2.00000
     38      -6.4287      2.00000
     39      -6.3673      2.00000
     40      -6.3503      1.99943
     41      -6.0351      0.00000
     42      -4.8644      0.00000
     43      -4.5532      0.00000
     44      -4.3312      0.00000
     45      -4.3310      0.00000
     46      -4.1765      0.00000
     47      -4.1105      0.00000
     48      -4.0475      0.00000
     49      -3.8063      0.00000
     50      -3.7012      0.00000
     51      -3.3808      0.00000
     52      -3.1602      0.00000
     53      -3.1601      0.00000
     54      -3.0797      0.00000
     55      -2.6544      0.00000
     56      -2.5815      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0107      2.00000
      2     -25.7945      2.00000
      3     -24.6732      2.00000
      4     -23.6273      2.00000
      5     -22.9731      2.00000
      6     -21.9764      2.00000
      7     -20.7656      2.00000
      8     -20.4979      2.00000
      9     -17.9289      2.00000
     10     -17.6098      2.00000
     11     -16.3618      2.00000
     12     -15.5099      2.00000
     13     -14.8045      2.00000
     14     -13.7937      2.00000
     15     -12.7424      2.00000
     16     -12.3815      2.00000
     17     -12.3211      2.00000
     18     -12.1366      2.00000
     19     -12.0952      2.00000
     20     -11.8361      2.00000
     21     -11.7165      2.00000
     22     -11.6817      2.00000
     23     -10.8739      2.00000
     24     -10.6753      2.00000
     25     -10.6319      2.00000
     26      -9.8529      2.00000
     27      -9.6291      2.00000
     28      -9.6057      2.00000
     29      -9.0917      2.00000
     30      -8.9481      2.00000
     31      -8.9394      2.00000
     32      -8.2473      2.00000
     33      -7.9773      2.00000
     34      -7.9238      2.00000
     35      -6.9009      2.00000
     36      -6.8131      2.00000
     37      -6.7451      2.00000
     38      -6.4300      2.00000
     39      -6.3674      2.00000
     40      -6.3493      1.99927
     41      -5.9670      0.00000
     42      -4.9446      0.00000
     43      -4.7963      0.00000
     44      -4.5596      0.00000
     45      -4.1680      0.00000
     46      -4.0574      0.00000
     47      -4.0420      0.00000
     48      -3.7794      0.00000
     49      -3.7721      0.00000
     50      -3.6936      0.00000
     51      -3.5814      0.00000
     52      -3.3587      0.00000
     53      -3.1233      0.00000
     54      -2.9988      0.00000
     55      -2.6927      0.00000
     56      -2.5707      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0107      2.00000
      2     -25.7946      2.00000
      3     -24.6732      2.00000
      4     -23.6273      2.00000
      5     -22.9731      2.00000
      6     -21.9764      2.00000
      7     -20.7657      2.00000
      8     -20.4979      2.00000
      9     -17.9288      2.00000
     10     -17.6097      2.00000
     11     -16.3621      2.00000
     12     -15.5099      2.00000
     13     -14.8049      2.00000
     14     -13.7943      2.00000
     15     -12.7425      2.00000
     16     -12.3832      2.00000
     17     -12.3139      2.00000
     18     -12.1390      2.00000
     19     -12.0956      2.00000
     20     -11.8388      2.00000
     21     -11.7159      2.00000
     22     -11.6803      2.00000
     23     -10.8730      2.00000
     24     -10.6754      2.00000
     25     -10.6327      2.00000
     26      -9.8519      2.00000
     27      -9.6306      2.00000
     28      -9.6060      2.00000
     29      -9.0926      2.00000
     30      -8.9461      2.00000
     31      -8.9410      2.00000
     32      -8.2480      2.00000
     33      -7.9770      2.00000
     34      -7.9225      2.00000
     35      -6.8993      2.00000
     36      -6.8142      2.00000
     37      -6.7460      2.00000
     38      -6.4318      2.00000
     39      -6.3686      2.00000
     40      -6.3471      1.99873
     41      -5.7625      0.00000
     42      -5.4217      0.00000
     43      -4.5953      0.00000
     44      -4.5683      0.00000
     45      -4.2506      0.00000
     46      -4.1390      0.00000
     47      -4.0639      0.00000
     48      -3.8755      0.00000
     49      -3.7439      0.00000
     50      -3.6529      0.00000
     51      -3.5079      0.00000
     52      -3.3235      0.00000
     53      -3.0715      0.00000
     54      -2.8437      0.00000
     55      -2.6089      0.00000
     56      -2.5910      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0054      2.00000
      2     -25.7940      2.00000
      3     -24.6702      2.00000
      4     -23.6242      2.00000
      5     -22.9706      2.00000
      6     -21.9743      2.00000
      7     -20.7617      2.00000
      8     -20.4976      2.00000
      9     -17.9241      2.00000
     10     -17.6048      2.00000
     11     -16.3557      2.00000
     12     -15.5076      2.00000
     13     -14.8034      2.00000
     14     -13.7927      2.00000
     15     -12.7433      2.00000
     16     -12.3799      2.00000
     17     -12.3141      2.00000
     18     -12.2202      2.00000
     19     -12.1179      2.00000
     20     -11.8694      2.00000
     21     -11.7210      2.00000
     22     -11.6951      2.00000
     23     -10.8688      2.00000
     24     -10.7123      2.00000
     25     -10.6579      2.00000
     26      -9.8481      2.00000
     27      -9.6637      2.00000
     28      -9.6373      2.00000
     29      -9.0906      2.00000
     30      -8.9706      2.00000
     31      -8.9622      2.00000
     32      -8.2417      2.00000
     33      -7.9979      2.00000
     34      -7.9479      2.00000
     35      -6.9392      2.00000
     36      -6.8426      2.00000
     37      -6.7442      2.00000
     38      -6.4197      2.00000
     39      -6.3872      2.00000
     40      -6.3289      1.94675
     41      -5.2374      0.00000
     42      -4.3974      0.00000
     43      -4.3098      0.00000
     44      -4.0663      0.00000
     45      -3.9997      0.00000
     46      -3.9078      0.00000
     47      -3.8704      0.00000
     48      -3.5335      0.00000
     49      -3.5333      0.00000
     50      -3.3975      0.00000
     51      -3.2446      0.00000
     52      -2.9846      0.00000
     53      -2.7368      0.00000
     54      -2.6987      0.00000
     55      -2.5232      0.00000
     56      -2.3620      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.0054      2.00000
      2     -25.7940      2.00000
      3     -24.6702      2.00000
      4     -23.6242      2.00000
      5     -22.9706      2.00000
      6     -21.9743      2.00000
      7     -20.7617      2.00000
      8     -20.4976      2.00000
      9     -17.9239      2.00000
     10     -17.6047      2.00000
     11     -16.3562      2.00000
     12     -15.5078      2.00000
     13     -14.8034      2.00000
     14     -13.7928      2.00000
     15     -12.7423      2.00000
     16     -12.3799      2.00000
     17     -12.3116      2.00000
     18     -12.2194      2.00000
     19     -12.1208      2.00000
     20     -11.8729      2.00000
     21     -11.7211      2.00000
     22     -11.6902      2.00000
     23     -10.8663      2.00000
     24     -10.7166      2.00000
     25     -10.6595      2.00000
     26      -9.8457      2.00000
     27      -9.6665      2.00000
     28      -9.6361      2.00000
     29      -9.0882      2.00000
     30      -8.9752      2.00000
     31      -8.9614      2.00000
     32      -8.2398      2.00000
     33      -8.0004      2.00000
     34      -7.9466      2.00000
     35      -6.9424      2.00000
     36      -6.8413      2.00000
     37      -6.7439      2.00000
     38      -6.4211      2.00000
     39      -6.3885      2.00000
     40      -6.3265      1.92195
     41      -5.1692      0.00000
     42      -4.4017      0.00000
     43      -4.2894      0.00000
     44      -4.1468      0.00000
     45      -3.9985      0.00000
     46      -3.9942      0.00000
     47      -3.8671      0.00000
     48      -3.8396      0.00000
     49      -3.3593      0.00000
     50      -3.2143      0.00000
     51      -2.9774      0.00000
     52      -2.9683      0.00000
     53      -2.8172      0.00000
     54      -2.7836      0.00000
     55      -2.6961      0.00000
     56      -2.6684      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0054      2.00000
      2     -25.7940      2.00000
      3     -24.6702      2.00000
      4     -23.6243      2.00000
      5     -22.9707      2.00000
      6     -21.9743      2.00000
      7     -20.7617      2.00000
      8     -20.4976      2.00000
      9     -17.9236      2.00000
     10     -17.6046      2.00000
     11     -16.3570      2.00000
     12     -15.5083      2.00000
     13     -14.8032      2.00000
     14     -13.7930      2.00000
     15     -12.7406      2.00000
     16     -12.3803      2.00000
     17     -12.3070      2.00000
     18     -12.2183      2.00000
     19     -12.1256      2.00000
     20     -11.8785      2.00000
     21     -11.7212      2.00000
     22     -11.6825      2.00000
     23     -10.8623      2.00000
     24     -10.7234      2.00000
     25     -10.6624      2.00000
     26      -9.8419      2.00000
     27      -9.6710      2.00000
     28      -9.6340      2.00000
     29      -9.0838      2.00000
     30      -8.9826      2.00000
     31      -8.9607      2.00000
     32      -8.2366      2.00000
     33      -8.0044      2.00000
     34      -7.9448      2.00000
     35      -6.9475      2.00000
     36      -6.8392      2.00000
     37      -6.7434      2.00000
     38      -6.4232      2.00000
     39      -6.3908      2.00000
     40      -6.3227      1.86532
     41      -4.9647      0.00000
     42      -4.6239      0.00000
     43      -4.4059      0.00000
     44      -4.2578      0.00000
     45      -3.9861      0.00000
     46      -3.8628      0.00000
     47      -3.7934      0.00000
     48      -3.6351      0.00000
     49      -3.4529      0.00000
     50      -3.3145      0.00000
     51      -3.2943      0.00000
     52      -3.0829      0.00000
     53      -2.9116      0.00000
     54      -2.7679      0.00000
     55      -2.6524      0.00000
     56      -2.4521      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
 10.531  14.011   0.000  -0.001   0.002  -0.000   0.004  -0.011
 14.011  18.642   0.000  -0.001   0.003  -0.000   0.005  -0.014
  0.000   0.000  -4.602  -0.000   0.000   9.001   0.000  -0.000
 -0.001  -0.001  -0.000  -4.608   0.013   0.000   9.010  -0.021
  0.002   0.003   0.000   0.013  -4.630  -0.000  -0.021   9.044
 -0.000  -0.000   9.001   0.000  -0.000 -19.755  -0.000   0.000
  0.004   0.005   0.000   9.010  -0.021  -0.000 -19.769   0.031
 -0.011  -0.014  -0.000  -0.021   9.044   0.000   0.031 -19.820
 total augmentation occupancy for first ion, spin component:           1
  8.623  -3.878   0.000  -0.471   1.086   0.000  -0.089   0.203
 -3.878   1.863   0.000   0.286  -0.666   0.000   0.054  -0.123
  0.000   0.000   1.220   0.000   0.000   0.073   0.000   0.000
 -0.471   0.286   0.000   1.421  -0.423   0.000   0.106  -0.068
  1.086  -0.666   0.000  -0.423   2.113   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.004   0.000   0.000
 -0.089   0.054   0.000   0.106  -0.068   0.000   0.009  -0.010
  0.203  -0.123   0.000  -0.068   0.215   0.000  -0.010   0.025


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


    CHARGE:  cpu time      2.9125: real time      2.9309
    FORLOC:  cpu time      0.2885: real time      0.2897
    FORNL :  cpu time      2.1664: real time      2.1843
    STRESS:  cpu time     11.9446: real time     12.0394
    FORCOR:  cpu time      2.0195: real time      2.0297
    FORHAR:  cpu time      0.7340: real time      0.7374
    MIXING:  cpu time      0.2505: real time      0.2523
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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)   -1.20367

 E6    (eV) :    -0.8896
 E8    (eV) :    -0.3141
 % E8        : 26.09
    FORVDW:  cpu time      0.0907: real time      0.0912

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.10849    13.10849    13.10849
  Ewald   38452.11573 36624.59434-38748.28561     0.00000    -0.00000  -924.37869
  Hartree 38318.30712 37879.59886-37088.95589     0.00000    -0.00000  -260.53352
  E(xc)    -303.27687  -312.62341  -310.67792     0.00000     0.00000    -4.44758
  Local  -77536.29970-75495.46554 74896.83284     0.00000    -0.00000  1076.98394
  n-local  -146.10414  -110.79818  -118.34441    -0.01164     0.00130    16.58656
  augment     4.29845     4.39308     4.28857     0.00000     0.00000     0.09558
  Kinetic  1201.18164  1399.16632  1352.06471     0.04580    -0.00208    95.05339
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.38839    -1.54522    -1.08351    -0.00000    -0.00000    -0.08558
  -------------------------------------------------------------------------------------
  Total       1.94234     0.42874    -1.05273     0.00000     0.00000    -0.72591
  in kB       1.43164     0.31601    -0.77594     0.00000     0.00000    -0.53504
  external pressure =        0.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2173.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  length of vectors
     9.395266238  4.756604528113.717529544     0.248841019  0.210234001  0.020559079


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.165E-12 -.411E+03   -.158E+03 -.240E-14 0.413E+03   0.355E+01 0.759E-20 -.125E+01   0.431E-04 -.739E-14 -.702E-02
   0.103E+03 0.150E-11 0.235E+03   -.108E+03 -.102E-14 -.232E+03   0.444E+01 0.104E-18 -.170E+01   0.153E-02 0.130E-13 -.577E-02
   0.117E+03 0.211E-12 -.304E+03   -.122E+03 -.149E-15 0.307E+03   0.542E+01 0.878E-21 -.213E+01   -.406E-03 0.310E-14 -.727E-02
   0.117E+03 -.103E-13 0.125E+03   -.122E+03 -.113E-15 -.122E+03   0.530E+01 0.436E-19 -.204E+01   -.137E-02 -.143E-14 -.484E-02
   0.109E+03 0.567E-13 -.157E+03   -.114E+03 -.841E-15 0.160E+03   0.494E+01 0.595E-19 -.206E+01   0.261E-03 0.881E-15 -.790E-02
   0.149E+03 0.153E-12 0.341E+03   -.154E+03 0.408E-15 -.337E+03   0.459E+01 0.266E-20 -.203E+01   0.945E-02 0.931E-14 -.442E-02
   0.135E+03 0.129E-11 -.108E+02   -.140E+03 0.127E-15 0.139E+02   0.506E+01 -.351E-19 -.202E+01   0.988E-03 0.487E-14 -.623E-02
   0.121E+03 -.103E-11 -.495E+03   -.124E+03 0.449E-15 0.497E+03   0.327E+01 0.156E-21 -.131E+01   0.144E-03 0.441E-14 -.729E-02
   0.272E+02 -.299E-14 0.116E+02   -.324E+02 0.513E-15 -.927E+01   0.547E+01 0.135E-19 -.246E+01   -.438E-03 -.843E-15 -.161E-02
   0.383E+02 -.220E-13 0.753E+02   -.435E+02 -.530E-16 -.729E+02   0.541E+01 -.493E-20 -.250E+01   0.143E-02 0.183E-14 -.895E-03
   0.239E+02 0.418E-13 -.914E+02   -.291E+02 0.632E-15 0.938E+02   0.546E+01 -.659E-20 -.248E+01   -.560E-04 -.205E-15 -.185E-02
   0.284E+02 -.209E-13 -.541E+02   -.334E+02 0.919E-15 0.565E+02   0.544E+01 0.129E-19 -.248E+01   0.112E-03 -.386E-15 -.188E-02
   0.440E+02 0.424E-12 -.138E+03   -.487E+02 0.765E-15 0.140E+03   0.538E+01 -.230E-20 -.248E+01   0.141E-04 -.701E-16 -.179E-02
   0.285E+02 -.282E-12 0.419E+02   -.334E+02 0.525E-15 -.396E+02   0.542E+01 -.649E-20 -.247E+01   0.657E-03 0.228E-14 -.188E-02
   0.468E+02 -.120E-13 -.121E+03   -.516E+02 0.904E-15 0.124E+03   0.542E+01 0.632E-20 -.245E+01   -.288E-04 -.156E-14 -.176E-02
   0.329E+02 0.214E-12 -.202E+02   -.380E+02 0.843E-15 0.226E+02   0.545E+01 0.966E-20 -.246E+01   0.634E-04 0.110E-14 -.155E-02
   -.118E+03 0.474E-13 -.149E+03   0.153E+03 -.295E-14 0.132E+03   -.343E+02 -.152E-18 0.181E+02   -.594E-03 0.159E-13 -.860E-02
   -.112E+03 0.326E-11 0.201E+03   0.147E+03 -.206E-14 -.217E+03   -.349E+02 -.821E-19 0.179E+02   0.207E-02 0.154E-13 -.836E-02
   -.105E+03 0.203E-12 -.288E+03   0.141E+03 -.207E-14 0.271E+03   -.354E+02 0.339E-18 0.182E+02   0.300E-03 -.591E-14 -.885E-02
   -.117E+03 -.192E-12 0.386E+03   0.152E+03 -.189E-14 -.402E+03   -.340E+02 -.293E-18 0.179E+02   0.141E-03 0.914E-14 -.452E-02
   -.172E+03 -.599E-12 0.520E+03   0.210E+03 -.513E-15 -.537E+03   -.360E+02 -.216E-18 0.186E+02   -.694E-02 0.191E-13 -.286E-03
   -.134E+03 -.754E-13 0.619E+03   0.171E+03 -.158E-14 -.636E+03   -.360E+02 -.189E-20 0.183E+02   0.793E-02 0.140E-13 0.227E-02
   -.144E+03 0.530E-13 0.194E+02   0.179E+03 -.117E-14 -.357E+02   -.346E+02 -.182E-18 0.180E+02   -.482E-03 0.924E-14 -.101E-01
   -.163E+03 0.914E-12 -.425E+03   0.199E+03 -.196E-15 0.409E+03   -.353E+02 -.426E-18 0.176E+02   0.107E-03 0.851E-14 -.923E-02
 -----------------------------------------------------------------------------------------------
   0.210E+03 0.629E-11 -.896E+02   -.426E-12 -.109E-13 -.341E-12   -.200E+03 -.808E-18 0.110E+03   0.149E-01 0.114E-12 -.112E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -57.61814      0.00000     27.26493        -0.589334      0.000000      0.414703
    -43.32503      2.37830     22.72435        -0.477086      0.000000      0.353780
    -51.00141      2.37830     26.35682        -0.233324      0.000000      0.223639
    -49.94176      0.00000     23.63247        -0.169645     -0.000000      0.137346
    -53.77995      0.00000     25.44870        -0.234192     -0.000000      0.232626
    -46.10357      0.00000     21.81623        -0.335090     -0.000000      0.339215
    -47.16322      2.37830     24.54058        -0.249486      0.000000      0.242714
    -54.83960      2.37830     28.17305        -0.427604      0.000000      0.397856
    -50.92921      0.00000     24.09973        -0.065787     -0.000000     -0.992611
    -47.09102      0.00000     22.28349        -0.106800     -0.000000     -0.884708
    -51.98886      2.37830     26.82408        -0.146764     -0.000000     -0.908208
    -54.76740      0.00000     25.91596         0.057531     -0.000000     -1.003602
    -55.82705      2.37830     28.64031         0.309457      0.000000     -1.037515
    -44.31248      2.37830     23.19161         0.053760      0.000000     -1.000102
    -58.60559      0.00000     27.73220         0.215353     -0.000000     -1.091660
    -48.15067      2.37830     25.00784        -0.051215      0.000000     -0.988731
    -49.95295      2.37830     25.86069         0.322417     -0.000000      0.791671
    -46.11476      2.37830     24.04445         0.224383     -0.000000      0.751255
    -56.56968      0.00000     26.76880         0.134228      0.000000      0.760854
    -48.89330      0.00000     23.13633         0.261670     -0.000000      0.759996
    -42.27657      2.37830     22.22822         0.661730      0.000000      0.549499
    -45.05511      0.00000     21.32010         0.514466     -0.000000      0.463732
    -52.73149      0.00000     24.95257         0.256839      0.000000      0.773615
    -53.79114      2.37830     27.67692         0.074494      0.000000      0.714634
 -----------------------------------------------------------------------------------
    total drift:                                9.747873      0.000000     20.592729


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -159.32073583 eV

  energy  without entropy=     -159.31914738  energy(sigma->0) =     -159.31994160
 


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


    POTLOK:  cpu time      1.9034: real time      1.9135


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


 writing wavefunctions
     LOOP+:  cpu time   2590.4588: real time   2609.2301
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   509507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      70532. kBytes
   fftplans  :     124653. kBytes
   grid      :     216889. kBytes
   one-center:         18. kBytes
   wavefun   :      67415. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2682.491
                            User time (sec):     2541.477
                          System time (sec):      141.015
                         Elapsed time (sec):     2702.355
  
                   Maximum memory used (kb):     1116532.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       869735
                          Major page faults:          112
                 Voluntary context switches:         1352
