 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:09:23
 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  0.604-  15 1.09  19 1.16
   2  0.500  0.500  0.437-  14 1.09  21 1.16
   3  0.500  0.500  0.549-  11 1.09  17 1.16
   4  0.000  0.000  0.493-   9 1.09  20 1.16
   5  0.000  0.000  0.549-  12 1.09  23 1.16
   6  0.000  0.000  0.437-  10 1.09  22 1.16
   7  0.500  0.500  0.493-  16 1.09  18 1.16
   8  0.500  0.500  0.604-  13 1.09  24 1.16
   9  0.000  0.000  0.507-   4 1.09
  10  0.000  0.000  0.451-   6 1.09
  11  0.500  0.500  0.563-   3 1.09
  12  0.000  0.000  0.563-   5 1.09
  13  0.500  0.500  0.619-   8 1.09
  14  0.500  0.500  0.451-   2 1.09
  15  0.000  0.000  0.619-   1 1.09
  16  0.500  0.500  0.507-   7 1.09
  17  0.500  0.500  0.533-   3 1.16
  18  0.500  0.500  0.478-   7 1.16
  19  0.000  0.000  0.589-   1 1.16
  20  0.000  0.000  0.478-   4 1.16
  21  0.500  0.500  0.422-   2 1.16
  22  0.000  0.000  0.422-   6 1.16
  23  0.000  0.000  0.533-   5 1.16
  24  0.500  0.500  0.589-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     8.9798644977
 COS(beta)  =    -0.0529120150
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -2.7778502335,   0.0000000000,  52.4258802369)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     8.9798644977
 COS(beta)  =    -0.0529120150
  
  Lattice vectors:
  
 A1 = (   2.9231745416,  -2.3783022638,   0.0000000000)
 A2 = (   2.9231745416,   2.3783022638,   0.0000000000)
 A3 = (  -2.7778502335,   0.0000000000,  52.4258802369)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     8.9798644977
 COS(beta)  =    -0.0529120150
  
  Lattice vectors:
  
 A1 = (   2.9231745416,  -2.3783022638,   0.0000000000)
 A2 = (   2.9231745416,   2.3783022638,   0.0000000000)
 A3 = (  -2.7778502335,   0.0000000000,  52.4258802369)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :     728.9496

  direct lattice vectors                    reciprocal lattice vectors
     2.923174542 -2.378302264  0.000000000     0.171046919 -0.210234001  0.009063133
     2.923174542  2.378302264  0.000000000     0.171046919  0.210234001  0.009063133
    -2.777850234  0.000000000 52.425880237     0.000000000  0.000000000  0.019074549

  length of vectors
     3.768457384  3.768457384 52.499422573     0.271178030  0.271178030  0.019074549

  position of ions in fractional coordinates (direct lattice)
     0.562326803  0.562326803  0.604185911
     0.065517641  0.065517641  0.437164707
     0.063390416  0.063390416  0.548512176
     0.564454028  0.564454028  0.492838441
     0.435545972  0.435545972  0.507161559
     0.936609584  0.936609584  0.451487824
     0.934482359  0.934482359  0.562835293
     0.433418746  0.433418746  0.618509028
     0.200263838  0.200263838  0.533304018
     0.701327451  0.701327451  0.477630283
     0.699200226  0.699200226  0.588977753
     0.202391063  0.202391063  0.421956549

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           6
                 3           5
                 4           4
                 5           9
                 6          10
                 7          12
                 8          15
                 9          23
                10          20
                11          19
                12          22

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

 
 
 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)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019074549     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.019074549

  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
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      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=  18429
   dimension x,y,z NGX =    60 NGY =   48 NGZ =  750
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 1500
   support grid    NGXF=   120 NGYF=   96 NGZF= 1500
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 32.70 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.  14.30 11.64186.57*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=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      80.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     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.               =      60.75       409.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.622103  1.175604  5.265620  0.387012
  Thomas-Fermi vector in A             =   1.681841
 
 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 :     1457.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -55.394991982  0.000000000 52.425880237     0.000000000  0.000000000  0.019074549

  length of vectors
     5.846349083  4.756604528 76.269771570     0.248841019  0.210234001  0.019074549


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1457.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -55.394991982  0.000000000 52.425880237     0.000000000  0.000000000  0.019074549

  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
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       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  0.60418591
   0.50000000  0.50000000  0.43716471
   0.50000000  0.50000000  0.54851218
   0.00000000  0.00000000  0.49283844
   0.00000000  0.00000000  0.54851218
   0.00000000  0.00000000  0.43716471
   0.50000000  0.50000000  0.49283844
   0.50000000  0.50000000  0.60418591
   0.00000000  0.00000000  0.50716156
   0.00000000  0.00000000  0.45148782
   0.50000000  0.50000000  0.56283529
   0.00000000  0.00000000  0.56283529
   0.50000000  0.50000000  0.61850903
   0.50000000  0.50000000  0.45148782
   0.00000000  0.00000000  0.61850903
   0.50000000  0.50000000  0.50716156
   0.50000000  0.50000000  0.53330402
   0.50000000  0.50000000  0.47763028
   0.00000000  0.00000000  0.58897775
   0.00000000  0.00000000  0.47763028
   0.50000000  0.50000000  0.42195655
   0.00000000  0.00000000  0.42195655
   0.00000000  0.00000000  0.53330402
   0.50000000  0.50000000  0.58897775
 
 position of ions in cartesian coordinates  (Angst):
 -33.46887368  0.00000000 31.67497820
 -21.29356087  2.37830226 22.91874455
 -27.46165305  2.37830226 28.75623365
 -27.30078150  0.00000000 25.83748910
 -30.38482759  0.00000000 28.75623365
 -24.21673541  0.00000000 22.91874455
 -24.37760696  2.37830226 25.83748910
 -30.54569914  2.37830226 31.67497820
 -28.09421048  0.00000000 26.58839114
 -25.01016439  0.00000000 23.66964659
 -28.25508203  2.37830226 29.50713569
 -31.17825657  0.00000000 29.50713569
 -31.33912812  2.37830226 32.42588024
 -22.08698985  2.37830226 23.66964659
 -34.26230266  0.00000000 32.42588024
 -25.17103594  2.37830226 26.58839114
 -26.61919726  2.37830226 27.95893258
 -23.53515117  2.37830226 25.04018803
 -32.62641789  0.00000000 30.87767713
 -26.45832571  0.00000000 25.04018803
 -20.45110508  2.37830226 22.12144348
 -23.37427962  0.00000000 22.12144348
 -29.54237180  0.00000000 27.95893258
 -29.70324335  2.37830226 30.87767713
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   89583
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:   89501
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   89385
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   89485
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:   89399
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   89385
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   89272
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:   89316
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   89367

 maximum and minimum number of plane-waves per node :     22415    22299

 maximum number of plane-waves:     89583
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  186
   IXMIN=  -14   IYMIN=  -12   IZMIN= -186


 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   271846. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      47241. kBytes
   fftplans  :      53992. kBytes
   grid      :      95413. kBytes
   one-center:         18. kBytes
   wavefun   :      45182. kBytes
 
     INWAV:  cpu time      2.0155: real time      2.0245
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =373
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 248791 points

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


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


 Maximum index for augmentation-charges         1448 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.156
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 1x16

    FEWALD:  cpu time      0.0021: real time      0.0021


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




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


    POTLOK:  cpu time      0.7944: real time      0.7991
    SETDIJ:  cpu time      0.0036: real time      0.0039
     EDDAV:  cpu time     11.2777: real time     11.3680
       DOS:  cpu time      0.0015: real time      0.0017
    CHARGE:  cpu time      1.2103: real time      1.2189
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     13.3200: real time     13.4244

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1570573E+03  (-0.1529581E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3117018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067961      0.000000     -1.010719 electrons x Angstroem
 Tr[quadrupol]      -533.083075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204960 eV
 added-field ion interaction         16.150730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48519E-01    rms(broyden)= 0.48519E-01
  rms(prec ) = 0.64920E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.49040361
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.84803484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46313387
  PAW double counting   =      7187.96760082    -7204.49956171
  entropy T*S    EENTRO =        -0.00422978
  eigenvalues    EBANDS =     -1055.85445592
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05730153 eV

  energy without entropy =     -157.05307175  energy(sigma->0) =     -157.05518664


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




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


    POTLOK:  cpu time      0.7908: real time      0.7957
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     10.8211: real time     10.9077
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.2049: real time      1.2126
    MIXING:  cpu time      0.0270: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     12.8478: real time     12.9471

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4354349E-01  (-0.4007997E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3417976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.053732      0.000000     -0.997253 electrons x Angstroem
 Tr[quadrupol]      -532.976769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199535 eV
 added-field ion interaction         15.935548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10170E+00    rms(broyden)= 0.10170E+00
  rms(prec ) = 0.12065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3122
  0.3122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.28064739
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56538.98573426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.34767180
  PAW double counting   =      7180.84935680    -7197.37136523
  entropy T*S    EENTRO =        -0.00000021
  eigenvalues    EBANDS =     -1058.44926373
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.10084502 eV

  energy without entropy =     -157.10084482  energy(sigma->0) =     -157.10084492


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




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


    POTLOK:  cpu time      0.7900: real time      0.7957
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     10.8977: real time     11.0005
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.1936: real time      1.2057
    MIXING:  cpu time      0.0307: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time     12.9169: real time     13.0378

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.4016620E-01  (-0.2059593E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3324173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060983      0.000000     -1.004116 electrons x Angstroem
 Tr[quadrupol]      -533.033840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202290 eV
 added-field ion interaction         16.045215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53574E-01    rms(broyden)= 0.53574E-01
  rms(prec ) = 0.67138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4814
  0.4814  0.4814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.38755795
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56540.95233894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.43456538
  PAW double counting   =      7185.69078591    -7202.22235727
  entropy T*S    EENTRO =        -0.00150079
  eigenvalues    EBANDS =     -1056.62523348
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.06067883 eV

  energy without entropy =     -157.05917804  energy(sigma->0) =     -157.05992843


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




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


    POTLOK:  cpu time      0.7808: real time      0.7868
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.0474: real time     12.1519
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2080: real time      1.2168
    MIXING:  cpu time      0.0283: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time     14.0680: real time     14.1874

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.7464673E-02  (-0.6517044E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3186453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.065326      0.000000     -1.008226 electrons x Angstroem
 Tr[quadrupol]      -533.067806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203950 eV
 added-field ion interaction         16.110887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12431E-01    rms(broyden)= 0.12430E-01
  rms(prec ) = 0.15886E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.6645  0.4914  0.4914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.45157077
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.76690187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46368410
  PAW double counting   =      7187.56992061    -7204.10340400
  entropy T*S    EENTRO =        -0.00356351
  eigenvalues    EBANDS =     -1055.89236265
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05321416 eV

  energy without entropy =     -157.04965065  energy(sigma->0) =     -157.05143240


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




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


    POTLOK:  cpu time      0.7773: real time      0.7874
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     12.0357: real time     12.1466
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.2042: real time      1.2119
    MIXING:  cpu time      0.0298: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     14.0505: real time     14.1793

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.3210709E-03  (-0.3473214E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3220953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064503      0.000000     -1.007447 electrons x Angstroem
 Tr[quadrupol]      -533.062343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203635 eV
 added-field ion interaction         16.098442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42219E-02    rms(broyden)= 0.42219E-02
  rms(prec ) = 0.50133E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.9030  0.9030  0.4463  0.4463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.43944125
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.64100013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45850104
  PAW double counting   =      7187.40670870    -7203.93972336
  entropy T*S    EENTRO =        -0.00331432
  eigenvalues    EBANDS =     -1056.00134868
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05289308 eV

  energy without entropy =     -157.04957877  energy(sigma->0) =     -157.05123593


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




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


    POTLOK:  cpu time      0.7862: real time      0.7907
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.6683: real time     12.7673
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2013: real time      1.2089
    MIXING:  cpu time      0.0293: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time     14.6888: real time     14.8003

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1228111E-03  (-0.6519380E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3201761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.065005      0.000000     -1.007922 electrons x Angstroem
 Tr[quadrupol]      -533.067039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203827 eV
 added-field ion interaction         16.106030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63343E-02    rms(broyden)= 0.63343E-02
  rms(prec ) = 0.86406E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7428
  0.9392  0.9392  0.9413  0.4473  0.4473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.44683721
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.73953710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46146129
  PAW double counting   =      7187.77554193    -7204.30895144
  entropy T*S    EENTRO =        -0.00344501
  eigenvalues    EBANDS =     -1055.91276519
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05301590 eV

  energy without entropy =     -157.04957089  energy(sigma->0) =     -157.05129339


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




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


    POTLOK:  cpu time      0.7850: real time      0.7896
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     11.1178: real time     11.2046
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      1.1985: real time      1.2088
    MIXING:  cpu time      0.0303: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     13.1351: real time     13.2369

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.8322384E-04  (-0.6366561E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064727      0.000000     -1.007659 electrons x Angstroem
 Tr[quadrupol]      -533.065783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203721 eV
 added-field ion interaction         16.101832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44954E-02    rms(broyden)= 0.44954E-02
  rms(prec ) = 0.60522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9160
  1.8783  0.8913  0.8913  0.4521  0.4521  0.9311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.44274507
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.74205470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46181569
  PAW double counting   =      7187.86115665    -7204.39464186
  entropy T*S    EENTRO =        -0.00340997
  eigenvalues    EBANDS =     -1055.90638595
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05293267 eV

  energy without entropy =     -157.04952270  energy(sigma->0) =     -157.05122768


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




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


    POTLOK:  cpu time      0.7827: real time      0.7881
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.8841: real time      9.9635
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.2037: real time      1.2113
    MIXING:  cpu time      0.0298: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     11.9035: real time     11.9961

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1008861E-03  (-0.3088191E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3214657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064287      0.000000     -1.007243 electrons x Angstroem
 Tr[quadrupol]      -533.064054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203552 eV
 added-field ion interaction         16.095178 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46526E-03    rms(broyden)= 0.46513E-03
  rms(prec ) = 0.60718E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9755
  2.0959  0.8362  0.8362  0.4498  0.4498  1.1968  0.9638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.43625920
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.74398878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46192860
  PAW double counting   =      7187.91382756    -7204.44731834
  entropy T*S    EENTRO =        -0.00335473
  eigenvalues    EBANDS =     -1055.89802770
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05283179 eV

  energy without entropy =     -157.04947705  energy(sigma->0) =     -157.05115442


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




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


    POTLOK:  cpu time      0.7843: real time      0.7886
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.8436: real time      9.9210
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1983: real time      1.2065
    MIXING:  cpu time      0.0295: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time     11.8593: real time     11.9494

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1381408E-04  (-0.3058737E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064176      0.000000     -1.007137 electrons x Angstroem
 Tr[quadrupol]      -533.064420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203510 eV
 added-field ion interaction         16.093495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34213E-03    rms(broyden)= 0.34211E-03
  rms(prec ) = 0.39278E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0611
  2.0184  2.0184  0.8375  0.8375  0.4501  0.4501  0.9386  0.9386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.43461940
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.76119689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46202361
  PAW double counting   =      7187.96389138    -7204.49731572
  entropy T*S    EENTRO =        -0.00334863
  eigenvalues    EBANDS =     -1055.87933353
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05281797 eV

  energy without entropy =     -157.04946934  energy(sigma->0) =     -157.05114366


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




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


    POTLOK:  cpu time      0.7830: real time      0.7878
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      8.6322: real time      8.6977
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2016: real time      1.2091
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     10.6542: real time     10.7322

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.4246701E-05  (-0.7587773E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3214723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064110      0.000000     -1.007075 electrons x Angstroem
 Tr[quadrupol]      -533.065506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203485 eV
 added-field ion interaction         16.092501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40921E-03    rms(broyden)= 0.40921E-03
  rms(prec ) = 0.60422E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1373
  2.3934  2.3934  0.4502  0.4502  0.8337  0.8337  1.0232  1.0232  0.8351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.43364994
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.79576520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46253036
  PAW double counting   =      7187.97249144    -7204.50583778
  entropy T*S    EENTRO =        -0.00335385
  eigenvalues    EBANDS =     -1055.84437105
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05281372 eV

  energy without entropy =     -157.04945988  energy(sigma->0) =     -157.05113680


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




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


    POTLOK:  cpu time      0.7854: real time      0.7907
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.9495: real time      9.0167
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2012: real time      1.2089
    MIXING:  cpu time      0.0327: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     10.9719: real time     11.0524

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.3794417E-05  (-0.9977746E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3213654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.064048      0.000000     -1.007016 electrons x Angstroem
 Tr[quadrupol]      -533.066411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203461 eV
 added-field ion interaction         16.091562 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90191E-03    rms(broyden)= 0.90191E-03
  rms(prec ) = 0.12044E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1626
  2.4709  2.4709  0.8334  0.8334  0.4502  0.4502  1.2029  1.2029  0.9260  0.7853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.43273513
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.82454672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46294956
  PAW double counting   =      7187.96198680    -7204.49531029
  entropy T*S    EENTRO =        -0.00335760
  eigenvalues    EBANDS =     -1055.81510922
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05280993 eV

  energy without entropy =     -157.04945233  energy(sigma->0) =     -157.05113113


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




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


    POTLOK:  cpu time      0.7868: real time      0.7915
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.3151: real time      8.3891
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2022: real time      1.2099
    MIXING:  cpu time      0.0306: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time     10.3382: real time     10.4247

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1373888E-04  (-0.2072937E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3214815 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063929      0.000000     -1.006904 electrons x Angstroem
 Tr[quadrupol]      -533.067139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203415 eV
 added-field ion interaction         16.089763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35988E-03    rms(broyden)= 0.35988E-03
  rms(prec ) = 0.48845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3314
  4.0596  2.3008  1.8107  0.8324  0.8324  0.4502  0.4502  1.1016  1.1016  0.8819
  0.8245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.43098119
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.84855579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46307655
  PAW double counting   =      7187.92570555    -7204.45904110
  entropy T*S    EENTRO =        -0.00335093
  eigenvalues    EBANDS =     -1055.78945407
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05279619 eV

  energy without entropy =     -157.04944526  energy(sigma->0) =     -157.05112073


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




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


    POTLOK:  cpu time      0.7842: real time      0.7888
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.9459: real time      9.0145
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1979: real time      1.2056
    MIXING:  cpu time      0.0328: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     10.9641: real time     11.0452

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1866185E-04  (-0.8121678E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063763      0.000000     -1.006746 electrons x Angstroem
 Tr[quadrupol]      -533.068676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203352 eV
 added-field ion interaction         16.087244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13692E-03    rms(broyden)= 0.13691E-03
  rms(prec ) = 0.19284E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3094
  4.3004  2.3104  2.0315  0.8311  0.8311  0.4502  0.4502  1.0653  1.0653  0.7908
  0.7932  0.7932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42852596
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.89254930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46333997
  PAW double counting   =      7187.90285773    -7204.43619377
  entropy T*S    EENTRO =        -0.00334519
  eigenvalues    EBANDS =     -1055.74325534
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05277753 eV

  energy without entropy =     -157.04943234  energy(sigma->0) =     -157.05110494


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




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


    POTLOK:  cpu time      0.7852: real time      0.7898
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      8.9440: real time      9.0154
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1987: real time      1.2076
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     10.9650: real time     11.0500

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.8133792E-05  (-0.2205783E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215860 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063672      0.000000     -1.006660 electrons x Angstroem
 Tr[quadrupol]      -533.070141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203317 eV
 added-field ion interaction         16.085875 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14475E-03    rms(broyden)= 0.14475E-03
  rms(prec ) = 0.20135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5313
  5.5453  3.2606  2.2258  1.3249  1.3249  0.8331  0.8331  0.4502  0.4502  1.0205
  1.0205  0.8087  0.8087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42719187
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.92622818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46346274
  PAW double counting   =      7187.90523135    -7204.43856781
  entropy T*S    EENTRO =        -0.00334481
  eigenvalues    EBANDS =     -1055.70835695
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05276940 eV

  energy without entropy =     -157.04942459  energy(sigma->0) =     -157.05109699


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




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


    POTLOK:  cpu time      0.7795: real time      0.7857
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.5199: real time      8.5948
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1966: real time      1.2042
    MIXING:  cpu time      0.0359: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time     10.5351: real time     10.6241

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.1413981E-04  (-0.1012846E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063537      0.000000     -1.006533 electrons x Angstroem
 Tr[quadrupol]      -533.073220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203266 eV
 added-field ion interaction         16.083838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22666E-03    rms(broyden)= 0.22666E-03
  rms(prec ) = 0.29697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5425
  6.0764  3.6450  2.1590  0.8328  0.8328  0.4502  0.4502  1.3216  1.3216  1.0652
  1.0652  0.8824  0.7467  0.7467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42520634
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.99150158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46369752
  PAW double counting   =      7187.92341319    -7204.45676388
  entropy T*S    EENTRO =        -0.00334760
  eigenvalues    EBANDS =     -1055.64130165
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05275526 eV

  energy without entropy =     -157.04940766  energy(sigma->0) =     -157.05108146


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




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


    POTLOK:  cpu time      0.7720: real time      0.7767
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      9.0640: real time      9.1324
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1987: real time      1.2076
    MIXING:  cpu time      0.0345: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     11.0735: real time     11.1557

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.5718263E-05  (-0.2966096E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3214965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063487      0.000000     -1.006485 electrons x Angstroem
 Tr[quadrupol]      -533.074637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203246 eV
 added-field ion interaction         16.083077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32801E-03    rms(broyden)= 0.32801E-03
  rms(prec ) = 0.44177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7438
  7.2143  5.0179  2.1328  2.1328  0.4502  0.4502  0.8328  0.8328  1.2701  1.2701
  1.0629  1.0629  0.7993  0.8143  0.8143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42446434
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.01877723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46375302
  PAW double counting   =      7187.93129906    -7204.46465872
  entropy T*S    EENTRO =        -0.00334840
  eigenvalues    EBANDS =     -1055.61332401
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05274954 eV

  energy without entropy =     -157.04940114  energy(sigma->0) =     -157.05107534


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




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


    POTLOK:  cpu time      0.7692: real time      0.7746
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.3222: real time      8.3900
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1989: real time      1.2069
    MIXING:  cpu time      0.0350: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     10.3288: real time     10.4100

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.8826608E-05  (-0.2308186E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063407      0.000000     -1.006409 electrons x Angstroem
 Tr[quadrupol]      -533.076238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203216 eV
 added-field ion interaction         16.081863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24321E-03    rms(broyden)= 0.24321E-03
  rms(prec ) = 0.33329E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8839
 10.0696  4.8112  2.3764  2.3764  0.8327  0.8327  0.4502  0.4502  1.2948  1.2948
  0.9512  0.9512  0.9444  0.9444  0.8044  0.7585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42328090
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.05050971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46381177
  PAW double counting   =      7187.92761751    -7204.46097896
  entropy T*S    EENTRO =        -0.00334700
  eigenvalues    EBANDS =     -1055.58045763
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05274071 eV

  energy without entropy =     -157.04939371  energy(sigma->0) =     -157.05106721


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




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


    POTLOK:  cpu time      0.7689: real time      0.7729
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      9.2513: real time      9.3218
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1977: real time      1.2052
    MIXING:  cpu time      0.0367: real time      0.0369
    --------------------------------------------
      LOOP:  cpu time     11.2581: real time     11.3403

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.5971757E-05  (-0.1097995E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063350      0.000000     -1.006356 electrons x Angstroem
 Tr[quadrupol]      -533.077001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203194 eV
 added-field ion interaction         16.081009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53861E-04    rms(broyden)= 0.53857E-04
  rms(prec ) = 0.80770E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9513
 11.9109  4.6366  2.3954  2.3954  1.3888  1.3888  0.4502  0.4502  0.8327  0.8327
  1.1364  1.1364  0.9441  0.9441  0.8138  0.7576  0.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42244823
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.06623189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46382426
  PAW double counting   =      7187.92051115    -7204.45386197
  entropy T*S    EENTRO =        -0.00334469
  eigenvalues    EBANDS =     -1055.56392225
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05273474 eV

  energy without entropy =     -157.04939005  energy(sigma->0) =     -157.05106240


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




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


    POTLOK:  cpu time      0.7762: real time      0.7809
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.4317: real time      8.4955
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2001: real time      1.2077
    MIXING:  cpu time      0.0369: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time     10.4481: real time     10.5249

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.3476784E-05  (-0.7843137E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063300      0.000000     -1.006309 electrons x Angstroem
 Tr[quadrupol]      -533.077891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203175 eV
 added-field ion interaction         16.080252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74487E-04    rms(broyden)= 0.74486E-04
  rms(prec ) = 0.10038E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1140
 14.6656  4.8718  2.8905  2.3124  1.3135  1.3135  1.4881  0.8328  0.8328  0.4502
  0.4502  1.1051  1.1051  0.9237  0.9237  0.9657  0.8317  0.7763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42171117
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.08304641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46384028
  PAW double counting   =      7187.91957230    -7204.45290686
  entropy T*S    EENTRO =        -0.00334379
  eigenvalues    EBANDS =     -1055.54640037
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05273126 eV

  energy without entropy =     -157.04938747  energy(sigma->0) =     -157.05105937


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




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


    POTLOK:  cpu time      0.7724: real time      0.7767
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.5157: real time      8.5901
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2015: real time      1.2091
    MIXING:  cpu time      0.0389: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time     10.5317: real time     10.6182

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.4254565E-05  (-0.9612534E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063245      0.000000     -1.006256 electrons x Angstroem
 Tr[quadrupol]      -533.078890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203154 eV
 added-field ion interaction         16.079410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11460E-03    rms(broyden)= 0.11460E-03
  rms(prec ) = 0.15565E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1811
 15.2129  5.3677  2.9437  1.8548  1.8548  2.0523  1.9638  0.8328  0.8328  0.4502
  0.4502  1.1877  1.1877  0.9747  0.9747  0.8681  0.8681  0.7821  0.7821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42088981
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.10256857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46389462
  PAW double counting   =      7187.91340195    -7204.44672938
  entropy T*S    EENTRO =        -0.00334329
  eigenvalues    EBANDS =     -1055.52611457
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05272701 eV

  energy without entropy =     -157.04938372  energy(sigma->0) =     -157.05105536


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




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


    POTLOK:  cpu time      0.7726: real time      0.7770
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.3608: real time      8.4333
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1996: real time      1.2099
    MIXING:  cpu time      0.0409: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     10.3771: real time     10.4647

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.4214182E-05  (-0.9325325E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063192      0.000000     -1.006206 electrons x Angstroem
 Tr[quadrupol]      -533.079710

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203133 eV
 added-field ion interaction         16.078611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76257E-04    rms(broyden)= 0.76257E-04
  rms(prec ) = 0.10789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3897
 17.6521  6.8796  3.2657  3.2657  1.8645  1.8645  1.5696  0.4502  0.4502  0.8328
  0.8328  1.2439  1.2439  1.0252  1.0252  0.9287  0.9287  0.7787  0.8465  0.8465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42011086
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.11929208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46394220
  PAW double counting   =      7187.91473468    -7204.44807052
  entropy T*S    EENTRO =        -0.00334372
  eigenvalues    EBANDS =     -1055.50864662
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05272279 eV

  energy without entropy =     -157.04937908  energy(sigma->0) =     -157.05105094


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




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


    POTLOK:  cpu time      0.7752: real time      0.7808
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.3263: real time      8.3921
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.2039: real time      1.2125
    MIXING:  cpu time      0.0396: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     10.3484: real time     10.4287

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.1063369E-04  (-0.1696940E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063093      0.000000     -1.006112 electrons x Angstroem
 Tr[quadrupol]      -533.081168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203096 eV
 added-field ion interaction         16.077113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51171E-04    rms(broyden)= 0.51171E-04
  rms(prec ) = 0.60021E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4021
 18.5562  7.3955  3.4256  3.4256  1.7613  1.7613  1.3795  1.3795  0.8328  0.8328
  0.4502  0.4502  1.1937  1.1937  1.1618  1.0032  1.0032  0.7991  0.7991  0.8202
  0.8202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41865080
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.14924684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46399970
  PAW double counting   =      7187.92008234    -7204.45342474
  entropy T*S    EENTRO =        -0.00334475
  eigenvalues    EBANDS =     -1055.47727108
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05271216 eV

  energy without entropy =     -157.04936741  energy(sigma->0) =     -157.05103979


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




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


    POTLOK:  cpu time      0.7730: real time      0.7780
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.0755: real time      9.1461
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1988: real time      1.2069
    MIXING:  cpu time      0.0419: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time     11.0924: real time     11.1764

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.5225893E-05  (-0.2802515E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063051      0.000000     -1.006073 electrons x Angstroem
 Tr[quadrupol]      -533.081525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203080 eV
 added-field ion interaction         16.076481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36487E-04    rms(broyden)= 0.36487E-04
  rms(prec ) = 0.51232E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3627
 18.9272  7.5423  3.4220  3.4220  1.8405  1.8405  1.3863  1.3863  0.4502  0.4502
  0.8328  0.8328  1.0396  1.0396  1.2185  1.2185  0.8914  0.8914  0.9338  0.8121
  0.8121  0.7891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41803514
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.15731864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46397921
  PAW double counting   =      7187.92114578    -7204.45448639
  entropy T*S    EENTRO =        -0.00334418
  eigenvalues    EBANDS =     -1055.46856026
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05270693 eV

  energy without entropy =     -157.04936275  energy(sigma->0) =     -157.05103484


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




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


    POTLOK:  cpu time      0.7741: real time      0.7784
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.3327: real time      8.3966
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2004: real time      1.2082
    MIXING:  cpu time      0.0438: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time     10.3542: real time     10.4306

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.5148660E-05  (-0.4581027E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063009      0.000000     -1.006033 electrons x Angstroem
 Tr[quadrupol]      -533.081721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203064 eV
 added-field ion interaction         16.075853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11744E-03    rms(broyden)= 0.11744E-03
  rms(prec ) = 0.15512E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4075
 20.2861  7.7292  4.2138  2.9527  2.0834  1.5860  1.5860  1.2409  1.2409  0.4502
  0.4502  0.8328  0.8328  1.3407  1.3407  1.1626  0.9534  0.9534  1.0002  0.8212
  0.8212  0.7470  0.7470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41742277
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.16270907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46395710
  PAW double counting   =      7187.92098615    -7204.45432864
  entropy T*S    EENTRO =        -0.00334320
  eigenvalues    EBANDS =     -1055.46252932
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05270179 eV

  energy without entropy =     -157.04935859  energy(sigma->0) =     -157.05103019


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




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


    POTLOK:  cpu time      0.7753: real time      0.7795
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.3396: real time      8.4037
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1991: real time      1.2072
    MIXING:  cpu time      0.0457: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     10.3630: real time     10.4395

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.6954857E-05  (-0.2089709E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062953      0.000000     -1.005980 electrons x Angstroem
 Tr[quadrupol]      -533.081988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203042 eV
 added-field ion interaction         16.074995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11908E-03    rms(broyden)= 0.11908E-03
  rms(prec ) = 0.15679E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5924
 23.2823  9.3418  4.4587  3.3147  2.0861  2.0861  1.6766  1.6766  0.4502  0.4502
  0.8328  0.8328  1.1444  1.1444  1.1881  1.1881  0.9891  0.9891  0.9183  0.9183
  0.8555  0.8113  0.8113  0.7710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41658669
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.17036380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46396849
  PAW double counting   =      7187.91886059    -7204.45220683
  entropy T*S    EENTRO =        -0.00334317
  eigenvalues    EBANDS =     -1055.45403920
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05269483 eV

  energy without entropy =     -157.04935166  energy(sigma->0) =     -157.05102324


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




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


    POTLOK:  cpu time      0.7759: real time      0.7814
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.2182: real time      8.2959
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1980: real time      1.2057
    MIXING:  cpu time      0.0492: real time      0.0494
    --------------------------------------------
      LOOP:  cpu time     10.2445: real time     10.3356

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1110859E-04  (-0.4959410E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062864      0.000000     -1.005895 electrons x Angstroem
 Tr[quadrupol]      -533.082458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203008 eV
 added-field ion interaction         16.073652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12369E-03    rms(broyden)= 0.12369E-03
  rms(prec ) = 0.15338E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6934
 23.8769 11.3217  4.1953  4.1953  2.4695  2.4695  1.7425  1.5439  1.5439  1.1425
  1.1425  0.8328  0.8328  0.4502  0.4502  1.1833  1.1833  0.9360  0.9360  0.9393
  0.9393  0.8254  0.8254  0.7806  0.5758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41527762
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.18277206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46397213
  PAW double counting   =      7187.92114291    -7204.45448614
  entropy T*S    EENTRO =        -0.00334314
  eigenvalues    EBANDS =     -1055.44031744
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05268372 eV

  energy without entropy =     -157.04934058  energy(sigma->0) =     -157.05101215


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




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


    POTLOK:  cpu time      0.7742: real time      0.7793
    SETDIJ:  cpu time      0.0027: real time      0.0028
     EDDAV:  cpu time      8.5252: real time      8.6070
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.2000: real time      1.2103
    MIXING:  cpu time      0.0486: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     10.5513: real time     10.6490

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.1390905E-04  (-0.2000836E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062754      0.000000     -1.005792 electrons x Angstroem
 Tr[quadrupol]      -533.082804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202966 eV
 added-field ion interaction         16.071992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26084E-03    rms(broyden)= 0.26084E-03
  rms(prec ) = 0.34044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7358
 25.1174 12.1901  4.4199  4.4199  2.4303  2.4303  1.9879  1.9879  1.4923  1.1628
  1.1628  0.4502  0.4502  0.8328  0.8328  1.2019  1.2019  0.9321  0.9321  0.9617
  0.9229  0.8172  0.8172  0.7765  0.6004  0.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41365968
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.19319887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46397436
  PAW double counting   =      7187.91268009    -7204.44602592
  entropy T*S    EENTRO =        -0.00334172
  eigenvalues    EBANDS =     -1055.42825985
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05266981 eV

  energy without entropy =     -157.04932809  energy(sigma->0) =     -157.05099895


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




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


    POTLOK:  cpu time      0.7748: real time      0.7809
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.4140: real time      8.4929
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1993: real time      1.2084
    MIXING:  cpu time      0.0497: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     10.4411: real time     10.5356

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1262492E-04  (-0.7450532E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216204 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062654      0.000000     -1.005697 electrons x Angstroem
 Tr[quadrupol]      -533.083026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202928 eV
 added-field ion interaction         16.070478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24526E-03    rms(broyden)= 0.24526E-03
  rms(prec ) = 0.33295E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7325
 26.0932 12.4951  4.5163  4.5163  2.2649  2.2649  2.4114  2.4114  0.4502  0.4502
  0.8328  0.8328  1.0892  1.0892  1.3015  1.1744  1.1744  0.7814  0.7814  1.0505
  0.9145  0.9145  0.9015  0.8187  0.8187  0.7723  0.6550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41218390
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.19953154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46402707
  PAW double counting   =      7187.91380515    -7204.44715325
  entropy T*S    EENTRO =        -0.00334197
  eigenvalues    EBANDS =     -1055.42048895
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05265719 eV

  energy without entropy =     -157.04931521  energy(sigma->0) =     -157.05098620


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




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


    POTLOK:  cpu time      0.7779: real time      0.7826
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.4445: real time      8.5110
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.2000: real time      1.2079
    MIXING:  cpu time      0.0524: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time     10.4781: real time     10.5576

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.1394419E-04  (-0.5086215E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062544      0.000000     -1.005593 electrons x Angstroem
 Tr[quadrupol]      -533.083338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202886 eV
 added-field ion interaction         16.068817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23350E-03    rms(broyden)= 0.23350E-03
  rms(prec ) = 0.31889E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7783
 27.1092 13.5763  4.9872  4.9872  2.3770  2.3770  2.1291  2.1291  0.4502  0.4502
  0.8328  0.8328  0.9689  0.9689  1.1738  1.1738  1.3780  1.2236  1.2236  0.9290
  0.9290  0.9440  0.9440  0.7892  0.7892  0.7753  0.6724  0.6724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.41056440
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.20567832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46406239
  PAW double counting   =      7187.91803470    -7204.45138024
  entropy T*S    EENTRO =        -0.00334234
  eigenvalues    EBANDS =     -1055.41274625
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05264324 eV

  energy without entropy =     -157.04930091  energy(sigma->0) =     -157.05097208


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




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


    POTLOK:  cpu time      0.7740: real time      0.7786
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.8451: real time      8.9144
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1998: real time      1.2075
    MIXING:  cpu time      0.0583: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time     10.8806: real time     10.9625

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.6535165E-05  (-0.1625837E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062494      0.000000     -1.005545 electrons x Angstroem
 Tr[quadrupol]      -533.083573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202867 eV
 added-field ion interaction         16.068057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19534E-03    rms(broyden)= 0.19534E-03
  rms(prec ) = 0.26852E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7908
 28.0288 13.9938  5.3033  5.3033  2.4187  2.4187  2.0614  2.0614  1.5459  1.1922
  1.1922  1.2354  1.2354  0.8328  0.8328  0.4502  0.4502  1.2041  1.2041  0.9245
  0.9245  0.9068  0.9068  0.8168  0.8168  0.7623  0.7623  0.5736  0.5736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40982383
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.20995463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46407212
  PAW double counting   =      7187.91934233    -7204.45268889
  entropy T*S    EENTRO =        -0.00334270
  eigenvalues    EBANDS =     -1055.40773116
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05263671 eV

  energy without entropy =     -157.04929400  energy(sigma->0) =     -157.05096536


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




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


    POTLOK:  cpu time      0.7759: real time      0.7806
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.4248: real time      8.4953
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1997: real time      1.2083
    MIXING:  cpu time      0.0585: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time     10.4623: real time     10.5464

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.8895634E-05  (-0.9044213E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062425      0.000000     -1.005480 electrons x Angstroem
 Tr[quadrupol]      -533.083947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202841 eV
 added-field ion interaction         16.067018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17519E-03    rms(broyden)= 0.17519E-03
  rms(prec ) = 0.24082E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8971
 29.8059 15.0572  5.8690  5.8690  2.4709  2.4709  2.0867  2.0867  1.8567  1.4618
  1.4618  1.2538  1.2538  0.8328  0.8328  0.4502  0.4502  1.1820  1.1820  0.9087
  0.9087  0.9530  0.9530  0.8260  0.8260  0.7639  0.7508  0.7508  0.6684  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40881081
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.21478962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46408053
  PAW double counting   =      7187.92122941    -7204.45457854
  entropy T*S    EENTRO =        -0.00334283
  eigenvalues    EBANDS =     -1055.40187998
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05262781 eV

  energy without entropy =     -157.04928499  energy(sigma->0) =     -157.05095640


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




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


    POTLOK:  cpu time      0.7739: real time      0.7838
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      8.5303: real time      8.5957
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2025: real time      1.2100
    MIXING:  cpu time      0.0624: real time      0.0627
    --------------------------------------------
      LOOP:  cpu time     10.5728: real time     10.6560

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.1271755E-04  (-0.1436189E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062326      0.000000     -1.005387 electrons x Angstroem
 Tr[quadrupol]      -533.084554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202803 eV
 added-field ion interaction         16.065522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20076E-03    rms(broyden)= 0.20076E-03
  rms(prec ) = 0.27327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9204
 30.8457 15.8357  6.4765  5.7304  2.5208  2.5208  2.1433  2.1433  1.8150  1.6919
  1.6919  1.1757  1.1757  0.8328  0.8328  0.4502  0.4502  1.1754  1.1754  0.9462
  0.9462  0.9629  0.9629  0.8920  0.8920  0.8080  0.8080  0.7786  0.6369  0.6073
  0.6073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40735251
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.22082998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46409166
  PAW double counting   =      7187.92150355    -7204.45485369
  entropy T*S    EENTRO =        -0.00334256
  eigenvalues    EBANDS =     -1055.39437899
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05261510 eV

  energy without entropy =     -157.04927254  energy(sigma->0) =     -157.05094382


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




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


    POTLOK:  cpu time      0.7653: real time      0.7872
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.8438: real time      8.9148
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1989: real time      1.2071
    MIXING:  cpu time      0.0626: real time      0.0630
    --------------------------------------------
      LOOP:  cpu time     10.8741: real time     10.9756

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.6777177E-05  (-0.4849865E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062273      0.000000     -1.005337 electrons x Angstroem
 Tr[quadrupol]      -533.084970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202783 eV
 added-field ion interaction         16.064722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21661E-03    rms(broyden)= 0.21661E-03
  rms(prec ) = 0.29261E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9775
 32.0886 16.7943  7.1583  5.8393  2.5739  2.5739  2.2945  2.2945  1.8924  1.8924
  1.7397  1.1579  1.1579  1.2039  1.2039  0.8328  0.8328  1.0709  1.0709  0.4502
  0.4502  0.9330  0.9330  0.9353  0.9353  0.8137  0.8137  0.7705  0.7220  0.6353
  0.6073  0.6073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40657302
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.22365623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46409303
  PAW double counting   =      7187.92165234    -7204.45500152
  entropy T*S    EENTRO =        -0.00334243
  eigenvalues    EBANDS =     -1055.39076893
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05260832 eV

  energy without entropy =     -157.04926589  energy(sigma->0) =     -157.05093710


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




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


    POTLOK:  cpu time      0.7760: real time      0.7806
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.4311: real time      8.4986
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2023: real time      1.2111
    MIXING:  cpu time      0.0712: real time      0.0716
    --------------------------------------------
      LOOP:  cpu time     10.4840: real time     10.5654

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.7604097E-05  (-0.3005282E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062214      0.000000     -1.005281 electrons x Angstroem
 Tr[quadrupol]      -533.085610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202760 eV
 added-field ion interaction         16.063827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17669E-03    rms(broyden)= 0.17669E-03
  rms(prec ) = 0.23903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0406
 32.4847 18.1365  6.9007  6.7346  2.9377  2.9377  2.4044  2.4044  2.1726  2.1726
  1.5770  1.1698  1.1698  1.2082  1.2082  0.8328  0.8328  0.4502  0.4502  1.2087
  1.2087  0.9130  0.9130  0.9309  0.9309  0.8956  0.8956  0.8039  0.8039  0.7821
  0.6229  0.6229  0.6217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40570048
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.22712854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46410707
  PAW double counting   =      7187.92293669    -7204.45628508
  entropy T*S    EENTRO =        -0.00334284
  eigenvalues    EBANDS =     -1055.38643090
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05260071 eV

  energy without entropy =     -157.04925787  energy(sigma->0) =     -157.05092929


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




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


    POTLOK:  cpu time      0.7814: real time      0.7860
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.3205: real time      8.3895
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1917: real time      1.2059
    MIXING:  cpu time      0.0716: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time     10.3686: real time     10.4570

 eigenvalue-minimisations  :   728
 total energy-change (2. order) : 0.1560626E-04  (-0.5348095E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3216001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062093      0.000000     -1.005166 electrons x Angstroem
 Tr[quadrupol]      -533.087211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202714 eV
 added-field ion interaction         16.062000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13101E-03    rms(broyden)= 0.13101E-03
  rms(prec ) = 0.17960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3049
 33.4348 23.2761  8.3198  8.3198  3.9510  3.9510  2.1150  2.1150  2.2981  2.2981
  1.4757  1.1828  1.1828  1.2875  1.2875  0.8328  0.8328  0.4502  0.4502  1.1648
  1.1648  1.0867  1.0867  0.9644  0.9644  0.9181  0.9181  0.8220  0.8220  0.7751
  0.7550  0.6169  0.6169  0.6291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40391929
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.23509078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46413970
  PAW double counting   =      7187.92338967    -7204.45673935
  entropy T*S    EENTRO =        -0.00334328
  eigenvalues    EBANDS =     -1055.37670278
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05258511 eV

  energy without entropy =     -157.04924183  energy(sigma->0) =     -157.05091347


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




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


    POTLOK:  cpu time      0.8002: real time      0.8048
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.1176: real time      8.1803
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1994: real time      1.2083
    MIXING:  cpu time      0.0739: real time      0.0743
    --------------------------------------------
      LOOP:  cpu time     10.1944: real time     10.2710

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.2400578E-04  (-0.1543933E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061909      0.000000     -1.004992 electrons x Angstroem
 Tr[quadrupol]      -533.089974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202643 eV
 added-field ion interaction         16.059207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12029E-03    rms(broyden)= 0.12029E-03
  rms(prec ) = 0.16582E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4226
 30.4399 30.4399  9.0833  9.0833  4.0268  4.0268  2.1665  2.1665  2.3363  2.3363
  1.6737  1.1779  1.1779  1.3431  1.3431  0.8328  0.8328  0.4502  0.4502  1.1313
  1.1313  1.2230  1.2230  0.9482  0.9482  0.8738  0.8738  0.8970  0.8970  0.7992
  0.7992  0.7952  0.6191  0.6191  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.40119758
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.24734884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46416745
  PAW double counting   =      7187.92390045    -7204.45725233
  entropy T*S    EENTRO =        -0.00334338
  eigenvalues    EBANDS =     -1055.36172444
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05256110 eV

  energy without entropy =     -157.04921772  energy(sigma->0) =     -157.05088941


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




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


    POTLOK:  cpu time      0.8019: real time      0.8062
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.5437: real time      8.6174
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1965: real time      1.2059
    MIXING:  cpu time      0.0777: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time     10.6230: real time     10.7109

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1331342E-04  (-0.1934801E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215930 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061807      0.000000     -1.004895 electrons x Angstroem
 Tr[quadrupol]      -533.092254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202605 eV
 added-field ion interaction         16.057667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10001E-03    rms(broyden)= 0.10001E-03
  rms(prec ) = 0.13804E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6927
 34.3301 34.3301 10.5935 10.5935  4.3081  4.3081  2.1885  2.1885  2.4600  2.4600
  1.8490  1.1707  1.1707  1.4377  1.4377  1.1904  1.1904  0.8328  0.8328  1.2542
  1.2542  0.4502  0.4502  0.9677  0.9677  0.9289  0.9289  0.8889  0.8889  0.8204
  0.8204  0.7911  0.7911  0.6184  0.6184  0.6250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39969601
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.25547756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46418568
  PAW double counting   =      7187.92396564    -7204.45732101
  entropy T*S    EENTRO =        -0.00334361
  eigenvalues    EBANDS =     -1055.35209536
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05254779 eV

  energy without entropy =     -157.04920418  energy(sigma->0) =     -157.05087599


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




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


    POTLOK:  cpu time      0.7940: real time      0.7989
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      8.8448: real time      8.9198
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.2024: real time      1.2117
    MIXING:  cpu time      0.0799: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time     10.9255: real time     11.0151

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1562096E-04  (-0.2553741E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061688      0.000000     -1.004783 electrons x Angstroem
 Tr[quadrupol]      -533.095888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202559 eV
 added-field ion interaction         16.055869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32572E-04    rms(broyden)= 0.32571E-04
  rms(prec ) = 0.41791E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6920
 35.4914 35.4914 10.8888 10.8888  4.3482  4.3482  2.1777  2.1777  2.4173  2.4173
  1.6321  1.6321  1.5511  1.1707  1.1707  0.8328  0.8328  1.1976  1.1976  1.2581
  1.2581  0.4502  0.4502  0.9565  0.9565  0.9248  0.9248  0.9461  0.8726  0.8277
  0.8277  0.7717  0.7717  0.6178  0.6178  0.6836  0.6234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39794364
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.26745343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46421132
  PAW double counting   =      7187.92383227    -7204.45718726
  entropy T*S    EENTRO =        -0.00334441
  eigenvalues    EBANDS =     -1055.33837670
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05253217 eV

  energy without entropy =     -157.04918776  energy(sigma->0) =     -157.05085996


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




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


    POTLOK:  cpu time      0.7945: real time      0.7993
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.4193: real time      8.4843
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1981: real time      1.2057
    MIXING:  cpu time      0.0822: real time      0.0828
    --------------------------------------------
      LOOP:  cpu time     10.4975: real time     10.5754

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.2899470E-05  (-0.4971394E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215670 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061666      0.000000     -1.004762 electrons x Angstroem
 Tr[quadrupol]      -533.096991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202551 eV
 added-field ion interaction         16.055536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28976E-04    rms(broyden)= 0.28976E-04
  rms(prec ) = 0.31655E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7145
 36.2019 36.2019 11.3610 11.3610  4.4855  4.4855  2.2126  2.2126  2.3798  2.2222
  1.9462  1.9462  1.6674  1.1670  1.1670  1.1902  1.1902  1.2698  1.2698  0.8328
  0.8328  0.4502  0.4502  1.0403  1.0403  0.9556  0.9556  0.9172  0.9172  0.9444
  0.8247  0.8247  0.8300  0.7686  0.7686  0.6185  0.6185  0.6234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39761925
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.27066822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46420721
  PAW double counting   =      7187.92348842    -7204.45684173
  entropy T*S    EENTRO =        -0.00334471
  eigenvalues    EBANDS =     -1055.33483190
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05252927 eV

  energy without entropy =     -157.04918456  energy(sigma->0) =     -157.05085692


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




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


    POTLOK:  cpu time      0.7884: real time      0.7930
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.2110: real time      8.2847
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2017: real time      1.2094
    MIXING:  cpu time      0.0858: real time      0.0863
    --------------------------------------------
      LOOP:  cpu time     10.2900: real time     10.3767

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.4317053E-05  (-0.9427114E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061633      0.000000     -1.004731 electrons x Angstroem
 Tr[quadrupol]      -533.099343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202538 eV
 added-field ion interaction         16.055037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42141E-04    rms(broyden)= 0.42141E-04
  rms(prec ) = 0.54242E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7471
 37.1459 37.1459 11.8291 11.8291  4.7312  4.7312  2.5555  2.5555  2.1894  2.1894
  2.1141  1.6450  1.6450  1.1666  1.1666  1.3699  1.3699  1.2649  1.2649  0.8328
  0.8328  0.4502  0.4502  1.1002  1.1002  0.9480  0.9480  0.9829  0.9829  0.9067
  0.9067  0.8180  0.8180  0.7816  0.7816  0.6184  0.6184  0.7271  0.6240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39713217
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.27795088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46418630
  PAW double counting   =      7187.92370331    -7204.45705408
  entropy T*S    EENTRO =        -0.00334487
  eigenvalues    EBANDS =     -1055.32703931
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05252495 eV

  energy without entropy =     -157.04918008  energy(sigma->0) =     -157.05085252


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




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


    POTLOK:  cpu time      0.7866: real time      0.7912
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.2112: real time      8.2834
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1960: real time      1.2045
    MIXING:  cpu time      0.0920: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time     10.2893: real time     10.3752

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1969758E-05  (-0.1013188E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061618      0.000000     -1.004716 electrons x Angstroem
 Tr[quadrupol]      -533.101412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202532 eV
 added-field ion interaction         16.054808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54655E-04    rms(broyden)= 0.54655E-04
  rms(prec ) = 0.73266E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7634
 37.4083 37.4083 12.4875 12.4875  5.0924  5.0924  3.2186  2.1745  2.1745  2.2456
  2.2456  1.9017  1.9017  1.1687  1.1687  1.3168  1.3168  1.1958  1.1958  0.8328
  0.8328  0.4502  0.4502  1.1927  1.1927  0.9784  0.9784  0.9753  0.9753  0.9280
  0.8937  0.8937  0.6185  0.6185  0.8024  0.8024  0.7766  0.7766  0.7438  0.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39690888
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.28473063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46419099
  PAW double counting   =      7187.92376969    -7204.45712452
  entropy T*S    EENTRO =        -0.00334491
  eigenvalues    EBANDS =     -1055.32003489
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05252298 eV

  energy without entropy =     -157.04917807  energy(sigma->0) =     -157.05085053


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




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


    POTLOK:  cpu time      0.7910: real time      0.7953
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      8.5237: real time      8.5891
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2000: real time      1.2075
    MIXING:  cpu time      0.0950: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     10.6139: real time     10.6916

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1340210E-05  (-0.4134480E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061628      0.000000     -1.004726 electrons x Angstroem
 Tr[quadrupol]      -533.102690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202536 eV
 added-field ion interaction         16.054961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44622E-04    rms(broyden)= 0.44622E-04
  rms(prec ) = 0.59407E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7555
 37.2934 37.2934 13.0498 13.0498  5.4783  5.4783  3.1478  2.1825  2.1825  2.3916
  2.3916  1.9162  1.9162  1.1679  1.1679  1.3552  1.3552  1.2675  1.2675  1.2919
  1.2919  0.8328  0.8328  0.4502  0.4502  1.0327  1.0327  0.9933  0.9933  0.9543
  0.9543  0.8801  0.8801  0.8023  0.8023  0.7951  0.7951  0.6184  0.6184  0.6983
  0.6230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39705860
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.28876739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46419459
  PAW double counting   =      7187.92531562    -7204.45866724
  entropy T*S    EENTRO =        -0.00334473
  eigenvalues    EBANDS =     -1055.31615619
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05252432 eV

  energy without entropy =     -157.04917960  energy(sigma->0) =     -157.05085196


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




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


    POTLOK:  cpu time      0.7951: real time      0.7996
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.4215: real time      8.4924
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.1979: real time      1.2054
    MIXING:  cpu time      0.0990: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     10.5168: real time     10.6003

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.3830979E-05  (-0.2451626E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061657      0.000000     -1.004753 electrons x Angstroem
 Tr[quadrupol]      -533.104152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202547 eV
 added-field ion interaction         16.055398 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73018E-04    rms(broyden)= 0.73018E-04
  rms(prec ) = 0.96390E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8197
 37.8470 37.8470 13.8057 13.8057  7.3719  5.1118  3.6211  2.8849  2.1824  2.1824
  2.2425  2.2425  1.7988  1.7988  1.1683  1.1683  0.8328  0.8328  0.4502  0.4502
  1.2203  1.2203  1.2925  1.2925  1.0685  1.0685  1.1619  1.1619  0.9862  0.9862
  0.9301  0.9301  0.8706  0.8706  0.8118  0.8118  0.7820  0.7820  0.6184  0.6184
  0.6227  0.6758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39748443
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.29333603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46420988
  PAW double counting   =      7187.92602141    -7204.45936969
  entropy T*S    EENTRO =        -0.00334491
  eigenvalues    EBANDS =     -1055.31203565
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05252815 eV

  energy without entropy =     -157.04918325  energy(sigma->0) =     -157.05085570


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




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


    POTLOK:  cpu time      0.7927: real time      0.7972
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.8558: real time      8.9352
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2060: real time      1.2135
    MIXING:  cpu time      0.1004: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time     10.9584: real time     11.0506

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1243426E-05  (-0.2874155E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061666      0.000000     -1.004762 electrons x Angstroem
 Tr[quadrupol]      -533.105452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202551 eV
 added-field ion interaction         16.055539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31913E-04    rms(broyden)= 0.31913E-04
  rms(prec ) = 0.42364E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8398
 38.0928 38.0928 14.3554 14.3554  8.5796  5.0650  4.1934  2.5379  2.5097  2.5097
  2.1991  2.1991  1.7051  1.7051  1.1679  1.1679  1.3150  1.3150  1.2379  1.2379
  1.2837  1.2837  0.8328  0.8328  0.4502  0.4502  1.1134  1.1134  0.9774  0.9774
  0.9372  0.9372  0.8790  0.8790  0.8637  0.8158  0.8158  0.7867  0.7867  0.6185
  0.6185  0.6935  0.6231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39762139
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.29751757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46421260
  PAW double counting   =      7187.92599711    -7204.45934322
  entropy T*S    EENTRO =        -0.00334444
  eigenvalues    EBANDS =     -1055.30799767
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05252940 eV

  energy without entropy =     -157.04918496  energy(sigma->0) =     -157.05085718


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




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


    POTLOK:  cpu time      0.7944: real time      0.8004
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.1652: real time      9.2345
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.1996: real time      1.2083
    MIXING:  cpu time      0.1039: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     11.2664: real time     11.3510

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1165850E-05  (-0.3328193E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061675      0.000000     -1.004770 electrons x Angstroem
 Tr[quadrupol]      -533.106196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202554 eV
 added-field ion interaction         16.055668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97197E-05    rms(broyden)= 0.97190E-05
  rms(prec ) = 0.11662E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8569
 38.2401 38.2401 15.2074 15.2074  9.5810  4.8400  4.7653  2.9147  2.1999  2.1999
  2.3994  2.3994  1.5891  1.5891  1.5447  1.5447  1.1683  1.1683  1.2314  1.2314
  1.3034  1.3034  0.8328  0.8328  0.4502  0.4502  1.1241  1.1241  0.9692  0.9692
  0.9283  0.9283  0.9172  0.9172  0.6184  0.6184  0.8302  0.8302  0.8010  0.8010
  0.8020  0.7729  0.6231  0.6933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39774760
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.29968072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46420096
  PAW double counting   =      7187.92551907    -7204.45886740
  entropy T*S    EENTRO =        -0.00334404
  eigenvalues    EBANDS =     -1055.30594843
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05253056 eV

  energy without entropy =     -157.04918652  energy(sigma->0) =     -157.05085854


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




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


    POTLOK:  cpu time      0.7945: real time      0.7993
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.5431: real time      8.6086
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2008: real time      1.2090
    MIXING:  cpu time      0.0960: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time     10.6380: real time     10.7169

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.2312548E-05  (-0.1977055E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061692      0.000000     -1.004786 electrons x Angstroem
 Tr[quadrupol]      -533.106629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202561 eV
 added-field ion interaction         16.055928 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12255E-04    rms(broyden)= 0.12255E-04
  rms(prec ) = 0.15673E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0010
 51.6744 21.1601 13.3141 13.3141 10.0575  5.4879  4.3155  3.1847  2.5092  2.2134
  1.9420  1.9420  1.4233  1.4233  1.9418  1.7485  1.7485  1.5969  1.5969  0.1205
  1.0767  1.0767  0.8701  0.8701  1.1273  1.1273  0.6164  0.6164  0.5677  0.9243
  0.9243  0.8748  0.8748  0.9618  0.7758  0.7758  0.8489  0.8197  0.7943  0.8012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39800117
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.30048253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46419828
  PAW double counting   =      7187.92395874    -7204.45730971
  entropy T*S    EENTRO =        -0.00334400
  eigenvalues    EBANDS =     -1055.30539723
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05253287 eV

  energy without entropy =     -157.04918887  energy(sigma->0) =     -157.05086087


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




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


    POTLOK:  cpu time      0.7899: real time      0.7950
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.5333: real time      8.6048
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.2003: real time      1.2083
    MIXING:  cpu time      0.0976: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time     10.6247: real time     10.7098

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.2209006E-05  (-0.6134058E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061708      0.000000     -1.004802 electrons x Angstroem
 Tr[quadrupol]      -533.107844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202567 eV
 added-field ion interaction         16.056177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96883E-05    rms(broyden)= 0.96880E-05
  rms(prec ) = 0.11104E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9785
 52.3547 21.0544 13.4848 13.4848 10.5879  5.6472  4.5689  3.2514  2.6154  1.9096
  1.9096  1.4227  1.4227  2.1923  2.0185  1.9386  1.9386  1.5353  1.5353  0.1206
  1.1826  1.1826  0.8212  0.8212  1.0690  1.0690  0.6090  0.6090  0.5702  0.9623
  0.9623  0.9795  0.8568  0.8568  0.8045  0.8045  0.7246  0.8236  0.8236  0.7970
  0.7970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39824320
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.30346330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46418371
  PAW double counting   =      7187.92092793    -7204.45428032
  entropy T*S    EENTRO =        -0.00334405
  eigenvalues    EBANDS =     -1055.30264466
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05253508 eV

  energy without entropy =     -157.04919103  energy(sigma->0) =     -157.05086306


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




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


    POTLOK:  cpu time      0.7934: real time      0.7980
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.6396: real time      8.7110
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      9.4363: real time      9.5122

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.5350521E-06  (-0.2554764E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3215740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061712      0.000000     -1.004806 electrons x Angstroem
 Tr[quadrupol]      -533.108687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202568 eV
 added-field ion interaction         16.056235 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.39830056
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56542.30549264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46418989
  PAW double counting   =      7187.91961584    -7204.45297035
  entropy T*S    EENTRO =        -0.00334404
  eigenvalues    EBANDS =     -1055.30067729
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05253562 eV

  energy without entropy =     -157.04919158  energy(sigma->0) =     -157.05086360


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




 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 -63.9187       2 -57.2351       3 -61.5941       4 -59.3765       5 -61.5941
       6 -57.2351       7 -59.3765       8 -63.9187       9 -43.5783      10 -41.3616
      11 -45.7957      12 -45.7957      13 -48.1585      14 -41.3616      15 -48.1585
      16 -43.5783      17 -75.1750      18 -72.9586      19 -77.4015      20 -72.9586
      21 -70.8112      22 -70.8112      23 -75.1750      24 -77.4015
 
 
 
 E-fermi :  -5.4410     XC(G=0):  -1.9955     alpha+bet : -0.9801

 Fermi energy:        -5.4409623897

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6063      2.00000
      2     -26.4755      2.00000
      3     -24.3705      2.00000
      4     -24.2399      2.00000
      5     -22.1534      2.00000
      6     -22.0228      2.00000
      7     -19.9903      2.00000
      8     -19.8707      2.00000
      9     -18.3427      2.00000
     10     -18.3375      2.00000
     11     -16.2978      2.00000
     12     -16.2021      2.00000
     13     -14.0877      2.00000
     14     -13.9937      2.00000
     15     -12.8756      2.00000
     16     -12.8353      2.00000
     17     -12.6042      2.00000
     18     -12.5955      2.00000
     19     -12.2804      2.00000
     20     -12.1695      2.00000
     21     -11.8646      2.00000
     22     -11.7577      2.00000
     23     -10.6457      2.00000
     24     -10.5836      2.00000
     25     -10.3508      2.00000
     26     -10.3302      2.00000
     27     -10.0330      2.00000
     28      -9.9255      2.00000
     29      -8.4298      2.00000
     30      -8.3666      2.00000
     31      -8.1378      2.00000
     32      -8.1084      2.00000
     33      -7.8149      2.00000
     34      -7.7089      2.00000
     35      -6.1444      2.00000
     36      -6.0874      2.00000
     37      -5.9123      2.00000
     38      -5.6055      2.00000
     39      -5.5848      2.00000
     40      -5.5554      2.00000
     41      -5.4645      1.90461
     42      -4.9877      0.00000
     43      -4.8809      0.00000
     44      -4.7267      0.00000
     45      -4.6714      0.00000
     46      -4.3635      0.00000
     47      -4.1363      0.00000
     48      -3.8936      0.00000
     49      -3.2448      0.00000
     50      -2.8722      0.00000
     51      -2.6472      0.00000
     52      -2.5147      0.00000
     53      -2.3847      0.00000
     54      -2.2108      0.00000
     55      -1.7640      0.00000
     56      -1.4225      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.5938      2.00000
      2     -26.4881      2.00000
      3     -24.3582      2.00000
      4     -24.2525      2.00000
      5     -22.1411      2.00000
      6     -22.0354      2.00000
      7     -19.9791      2.00000
      8     -19.8823      2.00000
      9     -18.3427      2.00000
     10     -18.3382      2.00000
     11     -16.2892      2.00000
     12     -16.2115      2.00000
     13     -14.0805      2.00000
     14     -14.0039      2.00000
     15     -12.8726      2.00000
     16     -12.7785      2.00000
     17     -12.6506      2.00000
     18     -12.5469      2.00000
     19     -12.2940      2.00000
     20     -12.2410      2.00000
     21     -11.8558      2.00000
     22     -11.7686      2.00000
     23     -10.6267      2.00000
     24     -10.5275      2.00000
     25     -10.3844      2.00000
     26     -10.2960      2.00000
     27     -10.0598      2.00000
     28      -9.9964      2.00000
     29      -8.4121      2.00000
     30      -8.3105      2.00000
     31      -8.1731      2.00000
     32      -8.0749      2.00000
     33      -7.8417      2.00000
     34      -7.7797      2.00000
     35      -6.1271      2.00000
     36      -6.0340      2.00000
     37      -5.9378      2.00000
     38      -5.5976      2.00000
     39      -5.5582      2.00000
     40      -5.5313      2.00000
     41      -5.4550      1.67870
     42      -4.8365      0.00000
     43      -4.8118      0.00000
     44      -4.6424      0.00000
     45      -4.5148      0.00000
     46      -4.1955      0.00000
     47      -4.1657      0.00000
     48      -3.7425      0.00000
     49      -3.1694      0.00000
     50      -3.1197      0.00000
     51      -2.5869      0.00000
     52      -2.4235      0.00000
     53      -2.2632      0.00000
     54      -2.1975      0.00000
     55      -2.1716      0.00000
     56      -1.8787      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5613      2.00000
      2     -26.5209      2.00000
      3     -24.3258      2.00000
      4     -24.2854      2.00000
      5     -22.1086      2.00000
      6     -22.0683      2.00000
      7     -19.9494      2.00000
      8     -19.9125      2.00000
      9     -18.3419      2.00000
     10     -18.3401      2.00000
     11     -16.2659      2.00000
     12     -16.2361      2.00000
     13     -14.0597      2.00000
     14     -14.0301      2.00000
     15     -12.8352      2.00000
     16     -12.7494      2.00000
     17     -12.6237      2.00000
     18     -12.4441      2.00000
     19     -12.4192      2.00000
     20     -12.3482      2.00000
     21     -11.8308      2.00000
     22     -11.7971      2.00000
     23     -10.5648      2.00000
     24     -10.4702      2.00000
     25     -10.3748      2.00000
     26     -10.2154      2.00000
     27     -10.1727      2.00000
     28     -10.1275      2.00000
     29      -8.3532      2.00000
     30      -8.2605      2.00000
     31      -8.1579      2.00000
     32      -7.9959      2.00000
     33      -7.9560      2.00000
     34      -7.9092      2.00000
     35      -6.0764      2.00000
     36      -6.0033      2.00000
     37      -5.8890      2.00000
     38      -5.6977      2.00000
     39      -5.5804      2.00000
     40      -5.5660      2.00000
     41      -5.1260      0.00000
     42      -4.8445      0.00000
     43      -4.4501      0.00000
     44      -4.2845      0.00000
     45      -4.2686      0.00000
     46      -4.1309      0.00000
     47      -3.7069      0.00000
     48      -3.6996      0.00000
     49      -3.4031      0.00000
     50      -3.3197      0.00000
     51      -2.9239      0.00000
     52      -2.7800      0.00000
     53      -2.6217      0.00000
     54      -2.3879      0.00000
     55      -2.2662      0.00000
     56      -2.2047      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5922      2.00000
      2     -26.4864      2.00000
      3     -24.3566      2.00000
      4     -24.2509      2.00000
      5     -22.1395      2.00000
      6     -22.0338      2.00000
      7     -19.9778      2.00000
      8     -19.8810      2.00000
      9     -18.3369      2.00000
     10     -18.3331      2.00000
     11     -16.2882      2.00000
     12     -16.2102      2.00000
     13     -14.0789      2.00000
     14     -14.0033      2.00000
     15     -12.9306      2.00000
     16     -12.7401      2.00000
     17     -12.6610      2.00000
     18     -12.5706      2.00000
     19     -12.3456      2.00000
     20     -12.2238      2.00000
     21     -11.8551      2.00000
     22     -11.7690      2.00000
     23     -10.6543      2.00000
     24     -10.5138      2.00000
     25     -10.3924      2.00000
     26     -10.3147      2.00000
     27     -10.1024      2.00000
     28      -9.9810      2.00000
     29      -8.4397      2.00000
     30      -8.2960      2.00000
     31      -8.1803      2.00000
     32      -8.0950      2.00000
     33      -7.8840      2.00000
     34      -7.7648      2.00000
     35      -6.1682      2.00000
     36      -6.0137      2.00000
     37      -5.9461      2.00000
     38      -5.6350      2.00000
     39      -5.5970      2.00000
     40      -5.4717      1.97016
     41      -5.4178      0.10111
     42      -4.7733      0.00000
     43      -4.7394      0.00000
     44      -4.7222      0.00000
     45      -4.4716      0.00000
     46      -4.3132      0.00000
     47      -4.1008      0.00000
     48      -3.6240      0.00000
     49      -2.9796      0.00000
     50      -2.8631      0.00000
     51      -2.5744      0.00000
     52      -2.4799      0.00000
     53      -2.1911      0.00000
     54      -2.1418      0.00000
     55      -1.9268      0.00000
     56      -1.2290      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.5820      2.00000
      2     -26.4964      2.00000
      3     -24.3465      2.00000
      4     -24.2610      2.00000
      5     -22.1294      2.00000
      6     -22.0439      2.00000
      7     -19.9686      2.00000
      8     -19.8903      2.00000
      9     -18.3383      2.00000
     10     -18.3350      2.00000
     11     -16.2811      2.00000
     12     -16.2177      2.00000
     13     -14.0730      2.00000
     14     -14.0107      2.00000
     15     -12.9063      2.00000
     16     -12.7719      2.00000
     17     -12.7093      2.00000
     18     -12.4697      2.00000
     19     -12.4295      2.00000
     20     -12.1887      2.00000
     21     -11.8474      2.00000
     22     -11.7765      2.00000
     23     -10.6566      2.00000
     24     -10.4949      2.00000
     25     -10.4326      2.00000
     26     -10.2378      2.00000
     27     -10.1966      2.00000
     28      -9.9440      2.00000
     29      -8.4435      2.00000
     30      -8.2749      2.00000
     31      -8.2209      2.00000
     32      -8.0191      2.00000
     33      -7.9795      2.00000
     34      -7.7270      2.00000
     35      -6.1902      2.00000
     36      -5.9942      2.00000
     37      -5.9381      2.00000
     38      -5.6593      2.00000
     39      -5.5829      2.00000
     40      -5.4686      1.94940
     41      -5.3275      0.00000
     42      -4.7576      0.00000
     43      -4.7284      0.00000
     44      -4.5460      0.00000
     45      -4.3776      0.00000
     46      -4.2918      0.00000
     47      -3.9294      0.00000
     48      -3.4684      0.00000
     49      -3.0292      0.00000
     50      -2.8594      0.00000
     51      -2.6140      0.00000
     52      -2.3403      0.00000
     53      -2.2209      0.00000
     54      -2.0250      0.00000
     55      -1.9728      0.00000
     56      -1.9063      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5555      2.00000
      2     -26.5228      2.00000
      3     -24.3201      2.00000
      4     -24.2875      2.00000
      5     -22.1030      2.00000
      6     -22.0703      2.00000
      7     -19.9445      2.00000
      8     -19.9146      2.00000
      9     -18.3400      2.00000
     10     -18.3386      2.00000
     11     -16.2618      2.00000
     12     -16.2374      2.00000
     13     -14.0555      2.00000
     14     -14.0310      2.00000
     15     -12.8755      2.00000
     16     -12.8073      2.00000
     17     -12.7061      2.00000
     18     -12.5671      2.00000
     19     -12.3164      2.00000
     20     -12.2087      2.00000
     21     -11.8258      2.00000
     22     -11.7980      2.00000
     23     -10.6267      2.00000
     24     -10.5356      2.00000
     25     -10.4221      2.00000
     26     -10.3182      2.00000
     27     -10.0921      2.00000
     28      -9.9745      2.00000
     29      -8.4146      2.00000
     30      -8.3238      2.00000
     31      -8.2026      2.00000
     32      -8.1010      2.00000
     33      -7.8741      2.00000
     34      -7.7571      2.00000
     35      -6.1762      2.00000
     36      -6.0969      2.00000
     37      -5.8112      2.00000
     38      -5.7142      2.00000
     39      -5.5439      2.00000
     40      -5.4941      1.99983
     41      -5.0994      0.00000
     42      -4.8502      0.00000
     43      -4.5968      0.00000
     44      -4.4700      0.00000
     45      -4.0197      0.00000
     46      -3.9243      0.00000
     47      -3.4636      0.00000
     48      -3.4343      0.00000
     49      -3.1372      0.00000
     50      -3.0358      0.00000
     51      -2.6657      0.00000
     52      -2.6052      0.00000
     53      -2.4243      0.00000
     54      -2.4016      0.00000
     55      -2.2617      0.00000
     56      -2.1434      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5569      2.00000
      2     -26.5164      2.00000
      3     -24.3216      2.00000
      4     -24.2812      2.00000
      5     -22.1044      2.00000
      6     -22.0640      2.00000
      7     -19.9461      2.00000
      8     -19.9091      2.00000
      9     -18.3273      2.00000
     10     -18.3262      2.00000
     11     -16.2632      2.00000
     12     -16.2330      2.00000
     13     -14.0560      2.00000
     14     -14.0274      2.00000
     15     -12.9126      2.00000
     16     -12.7974      2.00000
     17     -12.6139      2.00000
     18     -12.4905      2.00000
     19     -12.4780      2.00000
     20     -12.3568      2.00000
     21     -11.8298      2.00000
     22     -11.7971      2.00000
     23     -10.6049      2.00000
     24     -10.4968      2.00000
     25     -10.3892      2.00000
     26     -10.2480      2.00000
     27     -10.2474      2.00000
     28     -10.1146      2.00000
     29      -8.3922      2.00000
     30      -8.2856      2.00000
     31      -8.1713      2.00000
     32      -8.0310      2.00000
     33      -8.0294      2.00000
     34      -7.8994      2.00000
     35      -6.1355      2.00000
     36      -6.0390      2.00000
     37      -5.8979      2.00000
     38      -5.7711      2.00000
     39      -5.5684      2.00000
     40      -5.5182      2.00000
     41      -5.0514      0.00000
     42      -4.7032      0.00000
     43      -4.6329      0.00000
     44      -4.5718      0.00000
     45      -3.9485      0.00000
     46      -3.9131      0.00000
     47      -3.3329      0.00000
     48      -3.1211      0.00000
     49      -2.8807      0.00000
     50      -2.5948      0.00000
     51      -2.5153      0.00000
     52      -2.4181      0.00000
     53      -2.3050      0.00000
     54      -2.2448      0.00000
     55      -2.1632      0.00000
     56      -2.1008      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.5528      2.00000
      2     -26.5200      2.00000
      3     -24.3175      2.00000
      4     -24.2848      2.00000
      5     -22.1004      2.00000
      6     -22.0677      2.00000
      7     -19.9424      2.00000
      8     -19.9125      2.00000
      9     -18.3311      2.00000
     10     -18.3300      2.00000
     11     -16.2601      2.00000
     12     -16.2356      2.00000
     13     -14.0533      2.00000
     14     -14.0293      2.00000
     15     -12.9278      2.00000
     16     -12.8436      2.00000
     17     -12.6974      2.00000
     18     -12.5780      2.00000
     19     -12.3432      2.00000
     20     -12.2326      2.00000
     21     -11.8252      2.00000
     22     -11.7979      2.00000
     23     -10.6498      2.00000
     24     -10.5546      2.00000
     25     -10.4332      2.00000
     26     -10.3385      2.00000
     27     -10.1114      2.00000
     28      -9.9901      2.00000
     29      -8.4364      2.00000
     30      -8.3415      2.00000
     31      -8.2152      2.00000
     32      -8.1223      2.00000
     33      -7.8941      2.00000
     34      -7.7731      2.00000
     35      -6.2025      2.00000
     36      -6.1186      2.00000
     37      -5.8261      2.00000
     38      -5.7440      2.00000
     39      -5.5376      2.00000
     40      -5.4802      1.99450
     41      -5.1053      0.00000
     42      -4.8434      0.00000
     43      -4.6015      0.00000
     44      -4.5265      0.00000
     45      -3.8035      0.00000
     46      -3.7432      0.00000
     47      -3.1653      0.00000
     48      -3.0548      0.00000
     49      -2.7430      0.00000
     50      -2.6077      0.00000
     51      -2.4368      0.00000
     52      -2.4169      0.00000
     53      -2.2359      0.00000
     54      -2.1982      0.00000
     55      -2.1298      0.00000
     56      -1.9993      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5422      2.00000
      2     -26.5297      2.00000
      3     -24.3071      2.00000
      4     -24.2946      2.00000
      5     -22.0900      2.00000
      6     -22.0775      2.00000
      7     -19.9330      2.00000
      8     -19.9216      2.00000
      9     -18.3369      2.00000
     10     -18.3364      2.00000
     11     -16.2521      2.00000
     12     -16.2426      2.00000
     13     -14.0454      2.00000
     14     -14.0357      2.00000
     15     -12.9601      2.00000
     16     -12.9309      2.00000
     17     -12.7030      2.00000
     18     -12.6544      2.00000
     19     -12.1876      2.00000
     20     -12.1435      2.00000
     21     -11.8139      2.00000
     22     -11.8030      2.00000
     23     -10.7018      2.00000
     24     -10.6641      2.00000
     25     -10.4253      2.00000
     26     -10.3922      2.00000
     27      -9.9529      2.00000
     28      -9.9034      2.00000
     29      -8.4882      2.00000
     30      -8.4503      2.00000
     31      -8.2053      2.00000
     32      -8.1739      2.00000
     33      -7.7355      2.00000
     34      -7.6861      2.00000
     35      -6.2604      2.00000
     36      -6.2276      2.00000
     37      -5.7530      2.00000
     38      -5.7297      2.00000
     39      -5.4672      1.93644
     40      -5.4368      0.76869
     41      -5.1613      0.00000
     42      -5.0643      0.00000
     43      -4.5162      0.00000
     44      -4.4841      0.00000
     45      -3.4467      0.00000
     46      -3.2189      0.00000
     47      -3.0661      0.00000
     48      -2.7205      0.00000
     49      -2.6586      0.00000
     50      -2.6084      0.00000
     51      -2.3439      0.00000
     52      -2.3416      0.00000
     53      -2.2591      0.00000
     54      -2.0658      0.00000
     55      -1.9328      0.00000
     56      -1.8906      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
 10.575  14.071   0.000  -0.001   0.002  -0.000   0.007  -0.009
 14.071  18.722   0.000  -0.002   0.003  -0.000   0.009  -0.013
  0.000   0.000  -4.641  -0.000  -0.000   9.076   0.000   0.000
 -0.001  -0.002  -0.000  -4.656   0.017   0.000   9.100  -0.027
  0.002   0.003  -0.000   0.017  -4.658   0.000  -0.027   9.102
 -0.000  -0.000   9.076   0.000   0.000 -19.903  -0.000  -0.000
  0.007   0.009   0.000   9.100  -0.027  -0.000 -19.940   0.041
 -0.009  -0.013   0.000  -0.027   9.102  -0.000   0.041 -19.943
 total augmentation occupancy for first ion, spin component:           1
  8.642  -3.891   0.000  -0.798   0.876   0.000  -0.150   0.163
 -3.891   1.872   0.000   0.486  -0.540  -0.000   0.091  -0.098
  0.000   0.000   1.217   0.000   0.000   0.074   0.000   0.000
 -0.798   0.486   0.000   1.735  -0.544   0.000   0.156  -0.087
  0.876  -0.540   0.000  -0.544   1.804   0.000  -0.087   0.165
  0.000   0.000   0.074   0.000   0.000   0.004   0.000   0.000
 -0.150   0.091   0.000   0.156  -0.087   0.000   0.016  -0.013
  0.163  -0.098   0.000  -0.087   0.165   0.000  -0.013   0.018


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


    CHARGE:  cpu time      1.1988: real time      1.2123
    FORLOC:  cpu time      0.1238: real time      0.1247
    FORNL :  cpu time      1.2605: real time      1.2709
    STRESS:  cpu time      6.3173: real time      6.3711
    FORCOR:  cpu time      0.8359: real time      0.8422
    FORHAR:  cpu time      0.3158: real time      0.3175
    MIXING:  cpu time      0.1001: real time      0.1011
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         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)   -1.38938

 E6    (eV) :    -1.0323
 E8    (eV) :    -0.3571
 % E8        : 25.70
    FORVDW:  cpu time      0.0723: real time      0.0727

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    19.54463    19.54463    19.54463
  Ewald   55376.70368 54156.06630-55789.06691     0.00000     0.00000 -1195.67916
  Hartree 55737.31339 55402.54044-54597.52494     0.00000    -0.00000  -340.10308
  E(xc)    -306.47886  -312.45204  -307.19410    -0.00000    -0.00000    -5.74871
  Local  ************************109518.92959     0.00000    -0.00000  1397.37108
  n-local  -133.25647  -109.80125  -130.76225    -0.34232    -0.29180    21.71180
  augment     4.30503     4.26399     4.24165    -0.00000    -0.00000     0.04495
  Kinetic  1272.67955  1396.77247  1284.15608     1.01293     1.31767   120.47773
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.69249    -1.77523    -1.36883    -0.00000    -0.00000    -0.11549
  -------------------------------------------------------------------------------------
  Total       2.30623     0.28659     0.95492     0.00000     0.00000    -2.04087
  in kB       2.53446     0.31495     1.04942     0.00000     0.00000    -2.24284
  external pressure =        1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1457.90
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -55.394991982  0.000000000 52.425880237     0.000000000  0.000000000  0.019074549

  length of vectors
     5.846349083  4.756604528 76.269771570     0.248841019  0.210234001  0.019074549


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.384E-13 -.733E+03   -.105E+03 0.141E-15 0.737E+03   0.304E+01 -.114E-17 -.232E+01   -.491E-05 0.871E-14 0.152E-03
   0.980E+02 0.585E-13 0.466E+03   -.102E+03 0.299E-14 -.461E+03   0.352E+01 0.499E-17 -.333E+01   -.614E-04 0.135E-14 0.190E-03
   0.981E+02 0.592E-12 -.340E+03   -.102E+03 0.303E-14 0.344E+03   0.386E+01 -.768E-18 -.334E+01   -.209E-05 0.251E-13 0.245E-03
   0.982E+02 0.476E-13 0.653E+02   -.102E+03 0.308E-15 -.612E+02   0.386E+01 0.436E-18 -.334E+01   -.383E-04 0.110E-13 0.361E-03
   0.981E+02 -.264E-13 -.340E+03   -.102E+03 0.397E-14 0.344E+03   0.386E+01 -.102E-18 -.334E+01   -.209E-05 0.220E-13 0.245E-03
   0.980E+02 -.122E-12 0.466E+03   -.102E+03 0.359E-14 -.461E+03   0.352E+01 0.614E-17 -.333E+01   -.614E-04 0.437E-14 0.190E-03
   0.982E+02 0.387E-12 0.653E+02   -.102E+03 0.654E-15 -.612E+02   0.386E+01 -.856E-18 -.334E+01   -.383E-04 0.895E-14 0.361E-03
   0.101E+03 0.250E-12 -.733E+03   -.105E+03 0.603E-15 0.737E+03   0.304E+01 0.948E-18 -.232E+01   -.491E-05 0.108E-13 0.152E-03
   0.240E+02 0.000E+00 -.940E+01   -.280E+02 0.364E-15 0.131E+02   0.437E+01 -.103E-18 -.405E+01   0.745E-05 0.203E-14 0.707E-04
   0.241E+02 -.442E-13 0.915E+02   -.281E+02 0.365E-15 -.878E+02   0.438E+01 -.770E-19 -.406E+01   -.530E-05 0.173E-15 0.614E-04
   0.239E+02 0.182E-12 -.111E+03   -.279E+02 0.387E-15 0.114E+03   0.438E+01 -.657E-19 -.405E+01   -.138E-06 0.586E-14 0.550E-04
   0.239E+02 -.149E-13 -.111E+03   -.279E+02 0.479E-15 0.114E+03   0.438E+01 -.886E-19 -.405E+01   -.138E-06 0.507E-14 0.550E-04
   0.318E+02 0.155E-12 -.207E+03   -.356E+02 0.178E-15 0.211E+03   0.433E+01 -.107E-18 -.405E+01   0.159E-05 0.168E-14 0.290E-04
   0.241E+02 0.132E-13 0.915E+02   -.281E+02 0.406E-15 -.878E+02   0.438E+01 0.733E-20 -.406E+01   -.530E-05 -.455E-15 0.614E-04
   0.318E+02 0.538E-13 -.207E+03   -.356E+02 0.226E-15 0.211E+03   0.433E+01 -.737E-19 -.405E+01   0.159E-05 0.135E-14 0.290E-04
   0.240E+02 0.108E-12 -.940E+01   -.280E+02 0.214E-15 0.131E+02   0.437E+01 0.826E-19 -.405E+01   0.745E-05 0.188E-14 0.707E-04
   -.101E+03 0.322E-12 -.749E+02   0.130E+03 -.127E-14 0.481E+02   -.280E+02 0.396E-18 0.278E+02   0.313E-05 -.123E-13 0.330E-03
   -.101E+03 0.194E-11 0.431E+03   0.130E+03 -.329E-14 -.458E+03   -.280E+02 -.295E-17 0.278E+02   -.537E-04 -.326E-13 0.447E-03
   -.102E+03 -.723E-13 -.577E+03   0.130E+03 -.388E-14 0.550E+03   -.280E+02 0.299E-17 0.280E+02   -.322E-05 0.652E-14 0.218E-03
   -.101E+03 0.945E-13 0.431E+03   0.130E+03 -.428E-14 -.458E+03   -.280E+02 -.185E-17 0.278E+02   -.537E-04 -.268E-13 0.447E-03
   -.109E+03 0.139E-12 0.919E+03   0.140E+03 0.126E-15 -.948E+03   -.289E+02 -.255E-16 0.295E+02   0.966E-05 -.252E-13 -.108E-04
   -.109E+03 0.335E-12 0.919E+03   0.140E+03 -.149E-14 -.948E+03   -.289E+02 0.213E-16 0.295E+02   0.966E-05 -.176E-13 -.108E-04
   -.101E+03 -.242E-13 -.749E+02   0.130E+03 -.327E-14 0.481E+02   -.280E+02 -.132E-17 0.278E+02   0.313E-05 -.140E-13 0.330E-03
   -.102E+03 0.162E-12 -.577E+03   0.130E+03 -.623E-14 0.550E+03   -.280E+02 0.207E-17 0.280E+02   -.322E-05 0.968E-14 0.218E-03
 -----------------------------------------------------------------------------------------------
   0.173E+03 0.450E-11 -.158E+03   0.114E-12 -.569E-14 0.000E+00   -.162E+03 0.434E-17 0.169E+03   -.295E-03 -.255E-14 0.430E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -33.46887      0.00000     31.67498        -0.608032     -0.000000      0.610290
    -21.29356      2.37830     22.91874        -0.738562     -0.000000      0.767246
    -27.46165      2.37830     28.75623        -0.173247      0.000000      0.270526
    -27.30078      0.00000     25.83749        -0.170893     -0.000000      0.273783
    -30.38483      0.00000     28.75623        -0.173247     -0.000000      0.270526
    -24.21674      0.00000     22.91874        -0.738562     -0.000000      0.767246
    -24.37761      2.37830     25.83749        -0.170893     -0.000000      0.273783
    -30.54570      2.37830     31.67498        -0.608032     -0.000000      0.610290
    -28.09421      0.00000     26.58839        -0.057262     -0.000000     -0.775320
    -25.01016      0.00000     23.66965        -0.076637     -0.000000     -0.781104
    -28.25508      2.37830     29.50714        -0.055992     -0.000000     -0.777002
    -31.17826      0.00000     29.50714        -0.055992     -0.000000     -0.777002
    -31.33913      2.37830     32.42588         0.093956     -0.000000     -0.765901
    -22.08699      2.37830     23.66965        -0.076637     -0.000000     -0.781104
    -34.26230      0.00000     32.42588         0.093956      0.000000     -0.765901
    -25.17104      2.37830     26.58839        -0.057262     -0.000000     -0.775320
    -26.61920      2.37830     27.95893         0.228896     -0.000000      0.502468
    -23.53515      2.37830     25.04019         0.230833      0.000000      0.506858
    -32.62642      0.00000     30.87768         0.382559      0.000000      0.380025
    -26.45833      0.00000     25.04019         0.230833      0.000000      0.506858
    -20.45111      2.37830     22.12144         0.944381      0.000000     -0.211869
    -23.37428      0.00000     22.12144         0.944381     -0.000000     -0.211869
    -29.54237      0.00000     27.95893         0.228896     -0.000000      0.502468
    -29.70324      2.37830     30.87768         0.382559      0.000000      0.380025
 -----------------------------------------------------------------------------------
    total drift:                               10.542398      0.000000     11.139286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.44191809 eV

  energy  without entropy=     -158.43857405  energy(sigma->0) =     -158.44024607
 


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


    POTLOK:  cpu time      0.8240: real time      0.8294


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


 writing wavefunctions
     LOOP+:  cpu time    566.2471: real time    570.6857
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   271846. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      47241. kBytes
   fftplans  :      53992. kBytes
   grid      :      95413. kBytes
   one-center:         18. kBytes
   wavefun   :      45182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      613.735
                            User time (sec):      566.618
                          System time (sec):       47.117
                         Elapsed time (sec):      621.398
  
                   Maximum memory used (kb):      699556.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       255804
                          Major page faults:          440
                 Voluntary context switches:         2262
