 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:06:07
 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  0.611-  15 1.09  19 1.16
   2  0.500  0.500  0.433-  14 1.09  21 1.16
   3  0.500  0.500  0.552-  11 1.09  17 1.16
   4  0.000  0.000  0.492-   9 1.09  20 1.16
   5  0.000  0.000  0.552-  12 1.09  23 1.16
   6  0.000  0.000  0.433-  10 1.09  22 1.16
   7  0.500  0.500  0.492-  16 1.09  18 1.16
   8  0.500  0.500  0.611-  13 1.09  24 1.16
   9  0.000  0.000  0.508-   4 1.09
  10  0.000  0.000  0.448-   6 1.09
  11  0.500  0.500  0.567-   3 1.09
  12  0.000  0.000  0.567-   5 1.09
  13  0.500  0.500  0.626-   8 1.09
  14  0.500  0.500  0.448-   2 1.09
  15  0.000  0.000  0.626-   1 1.09
  16  0.500  0.500  0.508-   7 1.09
  17  0.500  0.500  0.535-   3 1.16
  18  0.500  0.500  0.476-   7 1.16
  19  0.000  0.000  0.595-   1 1.16
  20  0.000  0.000  0.476-   4 1.16
  21  0.500  0.500  0.417-   2 1.16
  22  0.000  0.000  0.417-   6 1.16
  23  0.000  0.000  0.535-   5 1.16
  24  0.500  0.500  0.595-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =     8.4025415510
 COS(beta)  =    -0.0581106529
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -3.1133441290,  53.4855983087)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =     8.4025415510
 COS(beta)  =    -0.0581106529
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,  -3.1133441290,  53.4855983087)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =     8.4025415510
 COS(beta)  =    -0.0581106529
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,  -3.1133441290,  53.4855983087)
 
   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 :     685.2446

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031  3.188090991  0.000000000     0.248841019  0.156833667  0.009129134
    -2.009315031  3.188090991  0.000000000    -0.248841019  0.156833667  0.009129134
     0.000000000 -3.113344129 53.485598309     0.000000000  0.000000000  0.018696622

  length of vectors
     3.768457384  3.768457384 53.576134035     0.294282165  0.294282165  0.018696622

  position of ions in fractional coordinates (direct lattice)
     0.724183591  0.724183591  0.610830916
     0.967900615  0.967900615  0.433157055
     0.138755932  0.138755932  0.551606295
     0.553328274  0.553328274  0.492381675
     0.446671726  0.446671726  0.507618325
     0.861244068  0.861244068  0.448393705
     0.032099385  0.032099385  0.566842945
     0.617527043  0.617527043  0.626067565
     0.252002901  0.252002901  0.535428157
     0.666575242  0.666575242  0.476203537
     0.837430559  0.837430559  0.594652777
     0.081147584  0.081147584  0.416978917

  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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.031366733  0.028001097     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.018696622     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.018696622

  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
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     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=  16748
   dimension x,y,z NGX =    40 NGY =   64 NGZ =  720
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 1440
   support grid    NGXF=    80 NGYF=  128 NGZF= 1440
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.69 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 33.39 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 15.60175.38*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     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.               =      57.10       385.35
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.635057  1.200084  5.487201  0.403298
  Thomas-Fermi vector in A             =   1.699262
 
 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 :     1370.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-47.746617998 53.485598309     0.000000000  0.000000000  0.018696622

  length of vectors
     4.018630062  6.376181981 71.696922924     0.248841019  0.210234001  0.018696622


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1370.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-47.746617998 53.485598309     0.000000000  0.000000000  0.018696622

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.03136673  0.02800110       0.080
   0.04976820  0.03136673  0.02800110       0.160
   0.09953641  0.03136673  0.02800110       0.160
   0.00000000  0.06273347  0.05600219       0.080
   0.04976820  0.06273347  0.05600219       0.160
   0.09953641  0.06273347  0.05600219       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.61083092
   0.50000000  0.50000000  0.43315705
   0.50000000  0.50000000  0.55160630
   0.00000000  0.00000000  0.49238168
   0.00000000  0.00000000  0.55160630
   0.00000000  0.00000000  0.43315705
   0.50000000  0.50000000  0.49238168
   0.50000000  0.50000000  0.61083092
   0.00000000  0.00000000  0.50761832
   0.00000000  0.00000000  0.44839370
   0.50000000  0.50000000  0.56684295
   0.00000000  0.00000000  0.56684295
   0.50000000  0.50000000  0.62606757
   0.50000000  0.50000000  0.44839370
   0.00000000  0.00000000  0.62606757
   0.50000000  0.50000000  0.50761832
   0.50000000  0.50000000  0.53542816
   0.50000000  0.50000000  0.47620354
   0.00000000  0.00000000  0.59465278
   0.00000000  0.00000000  0.47620354
   0.50000000  0.50000000  0.41697892
   0.00000000  0.00000000  0.41697892
   0.00000000  0.00000000  0.53542816
   0.50000000  0.50000000  0.59465278
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-29.16511039 32.67065699
   2.00931503-17.49369345 23.16766425
   2.00931503-23.14924408 29.50299274
   0.00000000-23.50955975 26.33532849
   0.00000000-26.33733507 29.50299274
   0.00000000-20.68178444 23.16766425
   2.00931503-20.32146876 26.33532849
   2.00931503-25.97701940 32.67065699
   0.00000000-24.23705824 27.15026982
   0.00000000-21.40928293 23.98260557
   2.00931503-23.87674257 30.31793406
   0.00000000-27.06483356 30.31793406
   2.00931503-26.70451789 33.48559831
   2.00931503-18.22119194 23.98260557
   0.00000000-29.89260888 33.48559831
   2.00931503-21.04896725 27.15026982
   2.00931503-22.37679269 28.63769533
   2.00931503-19.54901737 25.47003108
   0.00000000-28.39265900 31.80535958
   0.00000000-22.73710836 25.47003108
   2.00931503-16.72124205 22.30236684
   0.00000000-19.90933304 22.30236684
   0.00000000-25.56488368 28.63769533
   2.00931503-25.20456801 31.80535958
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   84061
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   84074
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   84094
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   84083
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:   83990
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   84128
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:   83872
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:   83874
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:   84071

 maximum and minimum number of plane-waves per node :     21114    20927

 maximum number of plane-waves:     84128
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  175
   IXMIN=  -10   IYMIN=  -15   IZMIN= -175


 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   238923. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44411. kBytes
   fftplans  :      44527. kBytes
   grid      :      77486. kBytes
   one-center:         18. kBytes
   wavefun   :      42481. kBytes
 
     INWAV:  cpu time      1.9281: real time      1.9421
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =351
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 206739 points

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


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


 Maximum index for augmentation-charges         1166 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.160
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 2x15

    FEWALD:  cpu time      0.0016: real time      0.0016


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




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


    POTLOK:  cpu time      0.6806: real time      0.6845
    SETDIJ:  cpu time      0.0074: real time      0.0076
     EDDAV:  cpu time      8.9084: real time      8.9748
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      1.1558: real time      1.1654
    MIXING:  cpu time      0.0288: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     10.7836: real time     10.8670

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1569302E+03  (-0.1083248E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3141609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894582     -1.002108 electrons x Angstroem
 Tr[quadrupol]      -540.435275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171963 eV
 added-field ion interaction         15.695929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36180E-01    rms(broyden)= 0.36179E-01
  rms(prec ) = 0.47227E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31516203
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.25613570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45720232
  PAW double counting   =      7187.59093424    -7204.12228290
  entropy T*S    EENTRO =        -0.00504169
  eigenvalues    EBANDS =     -1051.89335203
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.93022306 eV

  energy without entropy =     -156.92518137  energy(sigma->0) =     -156.92770222


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




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


    POTLOK:  cpu time      0.6691: real time      0.6771
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time      9.1304: real time      9.2009
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9495: real time      0.9562
    MIXING:  cpu time      0.0223: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     10.7776: real time     10.8630

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1533170E-01  (-0.3630207E-02)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3348768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.885714     -0.992174 electrons x Angstroem
 Tr[quadrupol]      -540.371682

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168571 eV
 added-field ion interaction         15.540340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74636E-01    rms(broyden)= 0.74636E-01
  rms(prec ) = 0.90524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3088
  0.3088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.16296526
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60316.45764112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.38501365
  PAW double counting   =      7183.01550120    -7199.54036055
  entropy T*S    EENTRO =        -0.00154926
  eigenvalues    EBANDS =     -1053.49277461
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.94555476 eV

  energy without entropy =     -156.94400550  energy(sigma->0) =     -156.94478013


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




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


    POTLOK:  cpu time      0.6629: real time      0.6669
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.0806: real time      9.1508
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.9431: real time      0.9491
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     10.7133: real time     10.7936

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1724782E-01  (-0.9723043E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3218360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890690     -0.997747 electrons x Angstroem
 Tr[quadrupol]      -540.409625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170470 eV
 added-field ion interaction         15.627632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94374E-02    rms(broyden)= 0.94367E-02
  rms(prec ) = 0.10136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  1.2430  0.3721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.24835786
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60317.80188331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.44424352
  PAW double counting   =      7186.36203093    -7202.89318453
  entropy T*S    EENTRO =        -0.00342084
  eigenvalues    EBANDS =     -1052.26774124
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92830694 eV

  energy without entropy =     -156.92488610  energy(sigma->0) =     -156.92659652


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




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


    POTLOK:  cpu time      0.6572: real time      0.6609
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time      9.5364: real time      9.6091
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9462: real time      0.9521
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     11.1706: real time     11.2531

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1540449E-03  (-0.2432360E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3207260 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890721     -0.997783 electrons x Angstroem
 Tr[quadrupol]      -540.407752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170482 eV
 added-field ion interaction         15.628185 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55425E-02    rms(broyden)= 0.55424E-02
  rms(prec ) = 0.63599E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  1.2029  0.4231  0.3285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.24889863
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60317.91005921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45264623
  PAW double counting   =      7186.59589704    -7203.12775678
  entropy T*S    EENTRO =        -0.00345835
  eigenvalues    EBANDS =     -1052.16761112
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92815289 eV

  energy without entropy =     -156.92469454  energy(sigma->0) =     -156.92642372


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




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


    POTLOK:  cpu time      0.6591: real time      0.6631
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time      9.9275: real time     10.0034
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9404: real time      0.9481
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     11.5587: real time     11.6466

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.6295618E-04  (-0.1224632E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890904     -0.997988 electrons x Angstroem
 Tr[quadrupol]      -540.409718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170552 eV
 added-field ion interaction         15.631401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41994E-02    rms(broyden)= 0.41994E-02
  rms(prec ) = 0.51761E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  1.3119  0.3667  0.7879  0.7879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.25204514
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60317.94473287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45305523
  PAW double counting   =      7186.81965668    -7203.35149495
  entropy T*S    EENTRO =        -0.00343976
  eigenvalues    EBANDS =     -1052.13647008
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92808994 eV

  energy without entropy =     -156.92465018  energy(sigma->0) =     -156.92637006


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




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


    POTLOK:  cpu time      0.6582: real time      0.6621
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time      9.2912: real time      9.3611
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9460: real time      0.9519
    MIXING:  cpu time      0.0245: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     10.9289: real time     11.0087

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.6996353E-04  (-0.6204571E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891313     -0.998446 electrons x Angstroem
 Tr[quadrupol]      -540.413209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170708 eV
 added-field ion interaction         15.638568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29041E-02    rms(broyden)= 0.29041E-02
  rms(prec ) = 0.40137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8927
  1.1432  1.1432  1.1519  0.3644  0.6607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.25905488
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.04298912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45663776
  PAW double counting   =      7187.29019307    -7203.82246748
  entropy T*S    EENTRO =        -0.00345512
  eigenvalues    EBANDS =     -1052.04828463
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92801997 eV

  energy without entropy =     -156.92456485  energy(sigma->0) =     -156.92629241


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




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


    POTLOK:  cpu time      0.6574: real time      0.6613
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time      9.4157: real time      9.4906
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9444: real time      0.9506
    MIXING:  cpu time      0.0234: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     11.0491: real time     11.1342

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1465006E-04  (-0.8454888E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3209186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891649     -0.998822 electrons x Angstroem
 Tr[quadrupol]      -540.416029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170837 eV
 added-field ion interaction         15.644470 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22482E-02    rms(broyden)= 0.22482E-02
  rms(prec ) = 0.32307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1074
  1.7087  1.7087  1.3005  0.3649  0.7807  0.7807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.26482819
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.09687256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45804485
  PAW double counting   =      7187.52917497    -7204.06139751
  entropy T*S    EENTRO =        -0.00351137
  eigenvalues    EBANDS =     -1052.00156258
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92800532 eV

  energy without entropy =     -156.92449395  energy(sigma->0) =     -156.92624964


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




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


    POTLOK:  cpu time      0.6576: real time      0.6617
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time      8.5198: real time      8.5849
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.9482: real time      0.9542
    MIXING:  cpu time      0.0234: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     10.1553: real time     10.2306

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3370238E-04  (-0.9392515E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3203796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892292     -0.999542 electrons x Angstroem
 Tr[quadrupol]      -540.421563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171084 eV
 added-field ion interaction         15.655747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10929E-02    rms(broyden)= 0.10928E-02
  rms(prec ) = 0.11288E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1288
  1.8669  1.8669  0.3650  1.2597  0.8675  0.8675  0.8081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.27585862
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.18569796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45974122
  PAW double counting   =      7187.66689998    -7204.19885428
  entropy T*S    EENTRO =        -0.00379623
  eigenvalues    EBANDS =     -1051.92548104
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92803903 eV

  energy without entropy =     -156.92424279  energy(sigma->0) =     -156.92614091


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




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


    POTLOK:  cpu time      0.6608: real time      0.6648
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time      9.4287: real time      9.4998
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9487: real time      0.9556
    MIXING:  cpu time      0.0259: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     11.0692: real time     11.1513

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.7296535E-05  (-0.1194680E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892354     -0.999611 electrons x Angstroem
 Tr[quadrupol]      -540.422735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171107 eV
 added-field ion interaction         15.656826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17654E-03    rms(broyden)= 0.17653E-03
  rms(prec ) = 0.23198E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1623
  1.9724  1.9724  1.5171  0.3650  0.8658  0.8658  0.9685  0.7717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.27691445
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.18967043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45890241
  PAW double counting   =      7187.64390996    -7204.17572034
  entropy T*S    EENTRO =        -0.00376288
  eigenvalues    EBANDS =     -1051.92191016
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92804632 eV

  energy without entropy =     -156.92428344  energy(sigma->0) =     -156.92616488


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




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


    POTLOK:  cpu time      0.6610: real time      0.6651
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      7.1655: real time      7.2203
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9449: real time      0.9505
    MIXING:  cpu time      0.0235: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      8.8000: real time      8.8647

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.8563388E-05  (-0.1369180E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892410     -0.999674 electrons x Angstroem
 Tr[quadrupol]      -540.423773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171129 eV
 added-field ion interaction         15.657815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14185E-03    rms(broyden)= 0.14185E-03
  rms(prec ) = 0.19011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1988
  2.0948  2.0948  1.5967  0.3650  1.1613  0.8987  0.8987  0.8398  0.8398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.27788141
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.19850771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45849479
  PAW double counting   =      7187.64134603    -7204.17309854
  entropy T*S    EENTRO =        -0.00376517
  eigenvalues    EBANDS =     -1051.91369636
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92805489 eV

  energy without entropy =     -156.92428971  energy(sigma->0) =     -156.92617230


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




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


    POTLOK:  cpu time      0.6583: real time      0.6625
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time      6.6486: real time      6.6988
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9458: real time      0.9522
    MIXING:  cpu time      0.0270: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time      8.2868: real time      8.3477

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.3478059E-05  (-0.1369607E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892431     -0.999698 electrons x Angstroem
 Tr[quadrupol]      -540.424309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171137 eV
 added-field ion interaction         15.658183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95003E-04    rms(broyden)= 0.95002E-04
  rms(prec ) = 0.13592E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2533
  2.1668  2.1668  1.8988  1.5284  0.3650  0.9293  0.9293  0.8916  0.8916  0.7649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.27824196
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.20674734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45847317
  PAW double counting   =      7187.63510774    -7204.16685600
  entropy T*S    EENTRO =        -0.00376853
  eigenvalues    EBANDS =     -1051.90580004
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92805836 eV

  energy without entropy =     -156.92428983  energy(sigma->0) =     -156.92617410


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




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


    POTLOK:  cpu time      0.6629: real time      0.6672
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.4072: real time      6.4574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9475: real time      0.9535
    MIXING:  cpu time      0.0247: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time      8.0452: real time      8.1058

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.4841449E-05  (-0.1026738E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892461     -0.999732 electrons x Angstroem
 Tr[quadrupol]      -540.425063

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171149 eV
 added-field ion interaction         15.658718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68057E-04    rms(broyden)= 0.68056E-04
  rms(prec ) = 0.97932E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2286
  2.1327  2.1327  2.0379  1.4336  0.3650  1.0460  1.0460  0.8544  0.8544  0.8061
  0.8061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.27876537
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.21749088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45840227
  PAW double counting   =      7187.62848415    -7204.16020868
  entropy T*S    EENTRO =        -0.00377173
  eigenvalues    EBANDS =     -1051.89553436
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92806321 eV

  energy without entropy =     -156.92429147  energy(sigma->0) =     -156.92617734


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




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


    POTLOK:  cpu time      0.6587: real time      0.6628
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time      6.8265: real time      6.8803
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9493: real time      0.9556
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time      8.4722: real time      8.5364

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.5054993E-05  (-0.5284810E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892497     -0.999772 electrons x Angstroem
 Tr[quadrupol]      -540.425732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171162 eV
 added-field ion interaction         15.659339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97286E-04    rms(broyden)= 0.97285E-04
  rms(prec ) = 0.13614E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2997
  2.1116  2.1116  1.9977  1.9977  1.3971  1.3971  0.3650  0.8788  0.8788  0.7902
  0.8352  0.8352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.27937227
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.22791001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45842774
  PAW double counting   =      7187.63318548    -7204.16489571
  entropy T*S    EENTRO =        -0.00378537
  eigenvalues    EBANDS =     -1051.88575334
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92806826 eV

  energy without entropy =     -156.92428289  energy(sigma->0) =     -156.92617558


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




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


    POTLOK:  cpu time      0.6612: real time      0.6652
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time      6.2395: real time      6.2901
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9460: real time      0.9538
    MIXING:  cpu time      0.0263: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time      7.8802: real time      7.9428

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.4629979E-05  (-0.1026704E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892524     -0.999803 electrons x Angstroem
 Tr[quadrupol]      -540.426818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171173 eV
 added-field ion interaction         15.659821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45174E-04    rms(broyden)= 0.45174E-04
  rms(prec ) = 0.64489E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3297
  3.3040  2.1829  2.1829  1.6079  0.3650  1.1624  1.1624  1.0211  1.0211  0.8649
  0.8649  0.7733  0.7733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.27984376
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.24518592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45837662
  PAW double counting   =      7187.62965997    -7204.16136771
  entropy T*S    EENTRO =        -0.00377944
  eigenvalues    EBANDS =     -1051.86891082
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92807289 eV

  energy without entropy =     -156.92429345  energy(sigma->0) =     -156.92618317


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




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


    POTLOK:  cpu time      0.6594: real time      0.6647
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time      6.8178: real time      6.8736
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9424: real time      0.9484
    MIXING:  cpu time      0.0269: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time      8.4532: real time      8.5204

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.7783956E-05  (-0.9181235E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892579     -0.999864 electrons x Angstroem
 Tr[quadrupol]      -540.427953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171194 eV
 added-field ion interaction         15.660787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20603E-03    rms(broyden)= 0.20602E-03
  rms(prec ) = 0.28248E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4558
  4.7605  2.1191  2.1191  1.9206  1.2815  1.2815  0.3650  1.3739  0.8904  0.8904
  0.9475  0.9475  0.7420  0.7420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28078847
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.26358867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45844210
  PAW double counting   =      7187.63176588    -7204.16346131
  entropy T*S    EENTRO =        -0.00379599
  eigenvalues    EBANDS =     -1051.85152181
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92808067 eV

  energy without entropy =     -156.92428468  energy(sigma->0) =     -156.92618268


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




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


    POTLOK:  cpu time      0.6609: real time      0.6651
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time      6.7420: real time      6.7958
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9458: real time      0.9517
    MIXING:  cpu time      0.0264: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time      8.3814: real time      8.4455

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.1736476E-05  (-0.9675854E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892589     -0.999876 electrons x Angstroem
 Tr[quadrupol]      -540.428601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171198 eV
 added-field ion interaction         15.660964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80507E-04    rms(broyden)= 0.80506E-04
  rms(prec ) = 0.11622E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5179
  6.0260  2.0819  2.0819  1.9474  1.9474  0.3650  1.0968  1.0968  1.2203  0.8865
  0.8865  0.8798  0.8798  0.7484  0.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28096211
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.27509941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45844828
  PAW double counting   =      7187.62718758    -7204.15889149
  entropy T*S    EENTRO =        -0.00378427
  eigenvalues    EBANDS =     -1051.84019588
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92808241 eV

  energy without entropy =     -156.92429814  energy(sigma->0) =     -156.92619027


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




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


    POTLOK:  cpu time      0.6614: real time      0.6655
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time      6.8921: real time      6.9550
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.9481: real time      0.9540
    MIXING:  cpu time      0.0284: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      8.5363: real time      8.6095

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.1958984E-05  (-0.4693832E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892603     -0.999891 electrons x Angstroem
 Tr[quadrupol]      -540.428990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171203 eV
 added-field ion interaction         15.661200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66947E-04    rms(broyden)= 0.66947E-04
  rms(prec ) = 0.96492E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6366
  7.6564  2.0921  2.0921  2.2114  2.2114  1.1175  1.1175  0.3650  1.3142  0.9993
  0.9993  0.8872  0.8872  0.7883  0.7883  0.6575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28119249
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.28192759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45846025
  PAW double counting   =      7187.62592925    -7204.15763339
  entropy T*S    EENTRO =        -0.00378275
  eigenvalues    EBANDS =     -1051.83361330
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92808437 eV

  energy without entropy =     -156.92430162  energy(sigma->0) =     -156.92619299


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




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


    POTLOK:  cpu time      0.6627: real time      0.6663
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time      6.9969: real time      7.0532
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9463: real time      0.9548
    MIXING:  cpu time      0.0277: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time      8.6417: real time      8.7117

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.4811618E-05  (-0.5379721E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892638     -0.999930 electrons x Angstroem
 Tr[quadrupol]      -540.429681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171216 eV
 added-field ion interaction         15.661814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95969E-04    rms(broyden)= 0.95969E-04
  rms(prec ) = 0.13327E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7422
  9.6418  2.4833  2.4833  2.0868  2.0868  1.1227  1.1227  1.3522  0.3650  1.0662
  1.0662  0.8769  0.8769  0.7888  0.7888  0.7042  0.7042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28179327
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.29395776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45848626
  PAW double counting   =      7187.61790273    -7204.14960486
  entropy T*S    EENTRO =        -0.00378534
  eigenvalues    EBANDS =     -1051.82221414
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92808918 eV

  energy without entropy =     -156.92430384  energy(sigma->0) =     -156.92619651


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




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


    POTLOK:  cpu time      0.6620: real time      0.6678
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time      6.9969: real time      7.0521
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9479: real time      0.9537
    MIXING:  cpu time      0.0303: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time      8.6442: real time      8.7113

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2939701E-05  (-0.2496280E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892659     -0.999954 electrons x Angstroem
 Tr[quadrupol]      -540.430038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171225 eV
 added-field ion interaction         15.662194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92262E-04    rms(broyden)= 0.92262E-04
  rms(prec ) = 0.12872E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7804
 10.1366  2.6975  2.6975  2.0799  2.0799  1.3897  1.3897  1.0812  1.0812  0.3650
  1.2424  0.8946  0.8946  0.8868  0.8868  0.7942  0.7942  0.6549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28216552
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.30090686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45851514
  PAW double counting   =      7187.61543242    -7204.14713192
  entropy T*S    EENTRO =        -0.00378506
  eigenvalues    EBANDS =     -1051.81567203
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92809212 eV

  energy without entropy =     -156.92430706  energy(sigma->0) =     -156.92619959


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




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


    POTLOK:  cpu time      0.6620: real time      0.6661
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time      6.5754: real time      6.6403
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9480: real time      0.9540
    MIXING:  cpu time      0.0295: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time      8.2240: real time      8.2992

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.3082820E-05  (-0.1360154E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892682     -0.999980 electrons x Angstroem
 Tr[quadrupol]      -540.430255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171233 eV
 added-field ion interaction         15.662593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73208E-04    rms(broyden)= 0.73208E-04
  rms(prec ) = 0.10172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9407
 11.7359  4.3552  2.7295  2.1140  2.1140  1.5840  1.5840  1.1158  1.1158  1.3617
  0.3650  0.8912  0.8912  0.9298  0.9298  0.8107  0.8107  0.7831  0.6525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28255541
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.30650714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45853201
  PAW double counting   =      7187.61638111    -7204.14807832
  entropy T*S    EENTRO =        -0.00378316
  eigenvalues    EBANDS =     -1051.81048579
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92809520 eV

  energy without entropy =     -156.92431204  energy(sigma->0) =     -156.92620362


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




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


    POTLOK:  cpu time      0.6598: real time      0.6638
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time      6.9680: real time      7.0304
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9440: real time      0.9510
    MIXING:  cpu time      0.0303: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time      8.6097: real time      8.6834

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.4350578E-05  (-0.1639452E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892715     -1.000016 electrons x Angstroem
 Tr[quadrupol]      -540.430484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171246 eV
 added-field ion interaction         15.663163 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18520E-04    rms(broyden)= 0.18519E-04
  rms(prec ) = 0.25407E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9612
 12.1231  5.3323  2.4714  2.1258  2.1258  1.6638  1.6638  1.4580  1.1105  1.1105
  0.3650  1.0040  1.0040  0.8883  0.8883  0.8426  0.8426  0.8068  0.6698  0.7283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28311271
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.31450308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45855682
  PAW double counting   =      7187.61828873    -7204.14998793
  entropy T*S    EENTRO =        -0.00377735
  eigenvalues    EBANDS =     -1051.80308012
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92809955 eV

  energy without entropy =     -156.92432220  energy(sigma->0) =     -156.92621088


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




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


    POTLOK:  cpu time      0.6558: real time      0.6616
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time      6.8223: real time      6.8935
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9469: real time      0.9540
    MIXING:  cpu time      0.0311: real time      0.0313
    --------------------------------------------
      LOOP:  cpu time      8.4626: real time      8.5469

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.1810256E-05  (-0.5765701E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892728     -1.000031 electrons x Angstroem
 Tr[quadrupol]      -540.430530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171251 eV
 added-field ion interaction         15.663402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10665E-04    rms(broyden)= 0.10665E-04
  rms(prec ) = 0.15460E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0482
 12.7076  6.4610  2.6692  2.1183  2.1183  1.8932  1.8932  1.1219  1.1219  1.4191
  1.4191  0.3650  0.8887  0.8887  0.9500  0.9500  0.9878  0.8016  0.8016  0.7800
  0.6566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28334654
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.31737667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45856213
  PAW double counting   =      7187.61796224    -7204.14966423
  entropy T*S    EENTRO =        -0.00377640
  eigenvalues    EBANDS =     -1051.80044565
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92810136 eV

  energy without entropy =     -156.92432496  energy(sigma->0) =     -156.92621316


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




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


    POTLOK:  cpu time      0.6596: real time      0.6646
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time      6.7257: real time      6.7767
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9456: real time      0.9514
    MIXING:  cpu time      0.0348: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time      8.3713: real time      8.4334

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4546719E-05  (-0.1366231E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892764     -1.000071 electrons x Angstroem
 Tr[quadrupol]      -540.430553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171264 eV
 added-field ion interaction         15.664021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10371E-04    rms(broyden)= 0.10371E-04
  rms(prec ) = 0.13768E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2290
 15.7407  7.4425  3.4963  2.1401  2.1401  1.8719  1.7364  1.7364  1.1179  1.1179
  1.4340  0.3650  1.0576  1.0203  1.0203  0.8867  0.8867  0.8195  0.8195  0.6574
  0.7654  0.7654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28395182
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.32374056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45856561
  PAW double counting   =      7187.61316300    -7204.14487113
  entropy T*S    EENTRO =        -0.00377623
  eigenvalues    EBANDS =     -1051.79468908
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92810591 eV

  energy without entropy =     -156.92432968  energy(sigma->0) =     -156.92621780


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




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


    POTLOK:  cpu time      0.6622: real time      0.6664
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      6.7616: real time      6.8180
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9460: real time      0.9522
    MIXING:  cpu time      0.0345: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time      8.4088: real time      8.4757

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.2354379E-05  (-0.6371911E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892782     -1.000092 electrons x Angstroem
 Tr[quadrupol]      -540.430502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171272 eV
 added-field ion interaction         15.664352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23483E-04    rms(broyden)= 0.23482E-04
  rms(prec ) = 0.34170E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2163
 15.5841  8.1619  3.5341  2.1367  2.1367  1.9703  1.5517  1.5517  1.5155  1.5155
  1.1178  1.1178  0.3650  1.1132  0.8874  0.8874  0.9515  0.9515  0.8759  0.8759
  0.7580  0.7580  0.6566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28427575
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.32659272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45856428
  PAW double counting   =      7187.61118235    -7204.14288905
  entropy T*S    EENTRO =        -0.00377847
  eigenvalues    EBANDS =     -1051.79216107
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92810827 eV

  energy without entropy =     -156.92432980  energy(sigma->0) =     -156.92621903


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




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


    POTLOK:  cpu time      0.6618: real time      0.6670
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      6.2959: real time      6.3542
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9429: real time      0.9502
    MIXING:  cpu time      0.0359: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time      7.9401: real time      8.0112

 eigenvalue-minimisations  :   680
 total energy-change (2. order) :-0.1012559E-05  (-0.2703247E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892790     -1.000100 electrons x Angstroem
 Tr[quadrupol]      -540.430360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171275 eV
 added-field ion interaction         15.664485 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21474E-04    rms(broyden)= 0.21474E-04
  rms(prec ) = 0.30050E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3232
 17.9082  8.8995  3.6091  2.1328  2.1328  2.0929  2.0929  1.7178  1.7178  1.1184
  1.1184  1.3342  0.3650  1.0639  1.0639  0.8876  0.8876  0.9247  0.9247  0.7969
  0.7969  0.6577  0.7568  0.7568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28440607
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.32800201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45856666
  PAW double counting   =      7187.61275932    -7204.14446368
  entropy T*S    EENTRO =        -0.00377812
  eigenvalues    EBANDS =     -1051.79088818
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92810928 eV

  energy without entropy =     -156.92433116  energy(sigma->0) =     -156.92622022


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




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


    POTLOK:  cpu time      0.6596: real time      0.6646
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time      6.5897: real time      6.6458
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9491: real time      0.9555
    MIXING:  cpu time      0.0392: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time      8.2449: real time      8.3126

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.1115075E-05  (-0.1877223E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892798     -1.000109 electrons x Angstroem
 Tr[quadrupol]      -540.430101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171278 eV
 added-field ion interaction         15.664625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89376E-05    rms(broyden)= 0.89375E-05
  rms(prec ) = 0.12833E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4703
 20.8105  9.5207  4.1918  2.7858  2.1416  2.1416  1.9947  1.7577  1.7577  1.1168
  1.1168  1.4146  0.3650  1.0528  1.0528  0.9911  0.9911  0.8889  0.8889  0.9354
  0.8376  0.8376  0.6568  0.7550  0.7550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28454294
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.32967405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45856569
  PAW double counting   =      7187.61546645    -7204.14716854
  entropy T*S    EENTRO =        -0.00377679
  eigenvalues    EBANDS =     -1051.78935677
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92811039 eV

  energy without entropy =     -156.92433361  energy(sigma->0) =     -156.92622200


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




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


    POTLOK:  cpu time      0.6659: real time      0.6698
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time      6.7295: real time      6.7822
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.9462: real time      0.9526
    MIXING:  cpu time      0.0399: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time      8.3877: real time      8.4509

 eigenvalue-minimisations  :   736
 total energy-change (2. order) :-0.1071663E-05  (-0.1877618E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892806     -1.000118 electrons x Angstroem
 Tr[quadrupol]      -540.429811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171281 eV
 added-field ion interaction         15.664761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58585E-05    rms(broyden)= 0.58584E-05
  rms(prec ) = 0.81650E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5343
 21.8317 10.2436  4.8733  2.6417  2.1215  2.1215  1.8761  1.8761  1.9706  1.5384
  1.5384  1.1174  1.1174  0.3650  0.8876  0.8876  1.0711  1.0711  1.0037  1.0037
  0.9436  0.8161  0.8161  0.6569  0.7505  0.7505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28467588
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.33198502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45856907
  PAW double counting   =      7187.61612139    -7204.14782360
  entropy T*S    EENTRO =        -0.00377616
  eigenvalues    EBANDS =     -1051.78718370
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92811147 eV

  energy without entropy =     -156.92433531  energy(sigma->0) =     -156.92622339


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




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


    POTLOK:  cpu time      0.6604: real time      0.6647
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time      6.6509: real time      6.7148
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      7.3183: real time      7.3866

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.5674992E-06  (-0.2358972E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892809     -1.000122 electrons x Angstroem
 Tr[quadrupol]      -540.429490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171282 eV
 added-field ion interaction         15.664822 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.28473605
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.33437096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45857064
  PAW double counting   =      7187.61276030    -7204.14446712
  entropy T*S    EENTRO =        -0.00377634
  eigenvalues    EBANDS =     -1051.78485526
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92811203 eV

  energy without entropy =     -156.92433569  energy(sigma->0) =     -156.92622386


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




 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 -63.8424       2 -57.2132       3 -61.5421       4 -59.3479       5 -61.5421
       6 -57.2132       7 -59.3479       8 -63.8424       9 -43.5466      10 -41.3414
      11 -45.7401      12 -45.7401      13 -48.0854      14 -41.3414      15 -48.0854
      16 -43.5466      17 -75.1227      18 -72.9294      19 -77.3332      20 -72.9294
      21 -70.7932      22 -70.7932      23 -75.1227      24 -77.3332
 
 
 
 E-fermi :  -5.4153     XC(G=0):  -2.0796     alpha+bet : -1.0597

 Fermi energy:        -5.4153469323

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5512      2.00000
      2     -26.4208      2.00000
      3     -24.3297      2.00000
      4     -24.1991      2.00000
      5     -22.1358      2.00000
      6     -22.0053      2.00000
      7     -19.9768      2.00000
      8     -19.8573      2.00000
      9     -18.3090      2.00000
     10     -18.3041      2.00000
     11     -16.2725      2.00000
     12     -16.1822      2.00000
     13     -14.0861      2.00000
     14     -13.9977      2.00000
     15     -12.8835      2.00000
     16     -12.6511      2.00000
     17     -12.5622      2.00000
     18     -12.4670      2.00000
     19     -12.1037      2.00000
     20     -12.0614      2.00000
     21     -11.8723      2.00000
     22     -11.7695      2.00000
     23     -10.6683      2.00000
     24     -10.3658      2.00000
     25     -10.3320      2.00000
     26     -10.2396      2.00000
     27      -9.8643      2.00000
     28      -9.8374      2.00000
     29      -8.4752      2.00000
     30      -8.1650      2.00000
     31      -8.1399      2.00000
     32      -8.0458      2.00000
     33      -7.6699      2.00000
     34      -7.6438      2.00000
     35      -6.2238      2.00000
     36      -5.8837      2.00000
     37      -5.7871      2.00000
     38      -5.6288      2.00000
     39      -5.5750      2.00000
     40      -5.4118      0.80276
     41      -5.4059      0.50589
     42      -4.8232      0.00000
     43      -4.5907      0.00000
     44      -4.4445      0.00000
     45      -4.2493      0.00000
     46      -4.0060      0.00000
     47      -3.8426      0.00000
     48      -3.5461      0.00000
     49      -3.0056      0.00000
     50      -2.8889      0.00000
     51      -2.7145      0.00000
     52      -2.0467      0.00000
     53      -2.0431      0.00000
     54      -2.0419      0.00000
     55      -1.5531      0.00000
     56      -1.3305      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5300      2.00000
      2     -26.4243      2.00000
      3     -24.3085      2.00000
      4     -24.2027      2.00000
      5     -22.1147      2.00000
      6     -22.0089      2.00000
      7     -19.9574      2.00000
      8     -19.8605      2.00000
      9     -18.2842      2.00000
     10     -18.2820      2.00000
     11     -16.2429      2.00000
     12     -16.1651      2.00000
     13     -14.0571      2.00000
     14     -13.9810      2.00000
     15     -12.8335      2.00000
     16     -12.6523      2.00000
     17     -12.6144      2.00000
     18     -12.5456      2.00000
     19     -12.2118      2.00000
     20     -12.1647      2.00000
     21     -11.8429      2.00000
     22     -11.7549      2.00000
     23     -10.6128      2.00000
     24     -10.3714      2.00000
     25     -10.3710      2.00000
     26     -10.3166      2.00000
     27      -9.9821      2.00000
     28      -9.9381      2.00000
     29      -8.4198      2.00000
     30      -8.1797      2.00000
     31      -8.1742      2.00000
     32      -8.1204      2.00000
     33      -7.7885      2.00000
     34      -7.7438      2.00000
     35      -6.1642      2.00000
     36      -5.9227      2.00000
     37      -5.8903      2.00000
     38      -5.5671      2.00000
     39      -5.5348      2.00000
     40      -5.4470      1.97472
     41      -5.3934      0.12120
     42      -4.6617      0.00000
     43      -4.5684      0.00000
     44      -4.2632      0.00000
     45      -4.2091      0.00000
     46      -4.0727      0.00000
     47      -3.6302      0.00000
     48      -3.1694      0.00000
     49      -2.9171      0.00000
     50      -2.5896      0.00000
     51      -2.4989      0.00000
     52      -2.3189      0.00000
     53      -1.9841      0.00000
     54      -1.9253      0.00000
     55      -1.6881      0.00000
     56      -1.0469      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4830      2.00000
      2     -26.4424      2.00000
      3     -24.2616      2.00000
      4     -24.2210      2.00000
      5     -22.0677      2.00000
      6     -22.0272      2.00000
      7     -19.9145      2.00000
      8     -19.8774      2.00000
      9     -18.2446      2.00000
     10     -18.2443      2.00000
     11     -16.1824      2.00000
     12     -16.1495      2.00000
     13     -13.9982      2.00000
     14     -13.9663      2.00000
     15     -12.8263      2.00000
     16     -12.7648      2.00000
     17     -12.6067      2.00000
     18     -12.5048      2.00000
     19     -12.3931      2.00000
     20     -12.3770      2.00000
     21     -11.7818      2.00000
     22     -11.7452      2.00000
     23     -10.5530      2.00000
     24     -10.4915      2.00000
     25     -10.3817      2.00000
     26     -10.2754      2.00000
     27     -10.1711      2.00000
     28     -10.1583      2.00000
     29      -8.3602      2.00000
     30      -8.2998      2.00000
     31      -8.1867      2.00000
     32      -8.0817      2.00000
     33      -7.9792      2.00000
     34      -7.9630      2.00000
     35      -6.1134      2.00000
     36      -6.0591      2.00000
     37      -5.9064      2.00000
     38      -5.6948      2.00000
     39      -5.5637      2.00000
     40      -5.5544      2.00000
     41      -5.0630      0.00000
     42      -4.8241      0.00000
     43      -4.5421      0.00000
     44      -4.3672      0.00000
     45      -3.5824      0.00000
     46      -2.9599      0.00000
     47      -2.8088      0.00000
     48      -2.6152      0.00000
     49      -2.5784      0.00000
     50      -2.4396      0.00000
     51      -2.2593      0.00000
     52      -2.1590      0.00000
     53      -2.0407      0.00000
     54      -1.6013      0.00000
     55      -1.5398      0.00000
     56      -1.0957      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5391      2.00000
      2     -26.4335      2.00000
      3     -24.3175      2.00000
      4     -24.2119      2.00000
      5     -22.1236      2.00000
      6     -22.0181      2.00000
      7     -19.9656      2.00000
      8     -19.8689      2.00000
      9     -18.3064      2.00000
     10     -18.3025      2.00000
     11     -16.2642      2.00000
     12     -16.1909      2.00000
     13     -14.0787      2.00000
     14     -14.0078      2.00000
     15     -12.8830      2.00000
     16     -12.6129      2.00000
     17     -12.5737      2.00000
     18     -12.4311      2.00000
     19     -12.1427      2.00000
     20     -12.1033      2.00000
     21     -11.8641      2.00000
     22     -11.7815      2.00000
     23     -10.6402      2.00000
     24     -10.3672      2.00000
     25     -10.3181      2.00000
     26     -10.2040      2.00000
     27      -9.9147      2.00000
     28      -9.8789      2.00000
     29      -8.4473      2.00000
     30      -8.1763      2.00000
     31      -8.1201      2.00000
     32      -8.0102      2.00000
     33      -7.7203      2.00000
     34      -7.6853      2.00000
     35      -6.1896      2.00000
     36      -5.9132      2.00000
     37      -5.7531      2.00000
     38      -5.5639      2.00000
     39      -5.5128      2.00000
     40      -5.4451      1.96453
     41      -5.4341      1.81542
     42      -4.8188      0.00000
     43      -4.4544      0.00000
     44      -4.2973      0.00000
     45      -4.1977      0.00000
     46      -3.8690      0.00000
     47      -3.8682      0.00000
     48      -3.4214      0.00000
     49      -3.3046      0.00000
     50      -2.8088      0.00000
     51      -2.6107      0.00000
     52      -2.1320      0.00000
     53      -2.0723      0.00000
     54      -1.9867      0.00000
     55      -1.9691      0.00000
     56      -1.9457      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5201      2.00000
      2     -26.4345      2.00000
      3     -24.2986      2.00000
      4     -24.2130      2.00000
      5     -22.1047      2.00000
      6     -22.0191      2.00000
      7     -19.9483      2.00000
      8     -19.8699      2.00000
      9     -18.2832      2.00000
     10     -18.2814      2.00000
     11     -16.2356      2.00000
     12     -16.1725      2.00000
     13     -14.0506      2.00000
     14     -13.9890      2.00000
     15     -12.8476      2.00000
     16     -12.6649      2.00000
     17     -12.6551      2.00000
     18     -12.4293      2.00000
     19     -12.3186      2.00000
     20     -12.1051      2.00000
     21     -11.8355      2.00000
     22     -11.7643      2.00000
     23     -10.6186      2.00000
     24     -10.4121      2.00000
     25     -10.3797      2.00000
     26     -10.2051      2.00000
     27     -10.0995      2.00000
     28      -9.8742      2.00000
     29      -8.4265      2.00000
     30      -8.2209      2.00000
     31      -8.1820      2.00000
     32      -8.0105      2.00000
     33      -7.9058      2.00000
     34      -7.6801      2.00000
     35      -6.1739      2.00000
     36      -5.9702      2.00000
     37      -5.8266      2.00000
     38      -5.5788      2.00000
     39      -5.5517      2.00000
     40      -5.4218      1.35111
     41      -5.3129      0.00000
     42      -4.6892      0.00000
     43      -4.5704      0.00000
     44      -4.2672      0.00000
     45      -4.1236      0.00000
     46      -3.9253      0.00000
     47      -3.4908      0.00000
     48      -3.0943      0.00000
     49      -3.0416      0.00000
     50      -2.6014      0.00000
     51      -2.3922      0.00000
     52      -2.2260      0.00000
     53      -2.0850      0.00000
     54      -1.9373      0.00000
     55      -1.7403      0.00000
     56      -1.6647      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.4791      2.00000
      2     -26.4463      2.00000
      3     -24.2577      2.00000
      4     -24.2248      2.00000
      5     -22.0638      2.00000
      6     -22.0310      2.00000
      7     -19.9109      2.00000
      8     -19.8809      2.00000
      9     -18.2458      2.00000
     10     -18.2456      2.00000
     11     -16.1789      2.00000
     12     -16.1522      2.00000
     13     -13.9948      2.00000
     14     -13.9685      2.00000
     15     -12.8826      2.00000
     16     -12.8263      2.00000
     17     -12.6479      2.00000
     18     -12.5058      2.00000
     19     -12.3548      2.00000
     20     -12.2247      2.00000
     21     -11.7775      2.00000
     22     -11.7475      2.00000
     23     -10.6375      2.00000
     24     -10.5647      2.00000
     25     -10.3863      2.00000
     26     -10.2783      2.00000
     27     -10.1353      2.00000
     28      -9.9990      2.00000
     29      -8.4444      2.00000
     30      -8.3721      2.00000
     31      -8.1912      2.00000
     32      -8.0852      2.00000
     33      -7.9410      2.00000
     34      -7.8048      2.00000
     35      -6.2014      2.00000
     36      -6.1375      2.00000
     37      -5.7988      2.00000
     38      -5.6682      2.00000
     39      -5.5449      2.00000
     40      -5.5149      2.00000
     41      -5.1293      0.00000
     42      -4.9275      0.00000
     43      -4.5225      0.00000
     44      -4.3894      0.00000
     45      -3.4787      0.00000
     46      -2.8124      0.00000
     47      -2.7923      0.00000
     48      -2.7151      0.00000
     49      -2.5427      0.00000
     50      -2.4502      0.00000
     51      -2.1704      0.00000
     52      -2.0427      0.00000
     53      -2.0369      0.00000
     54      -1.4999      0.00000
     55      -1.4811      0.00000
     56      -0.9502      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.5069      2.00000
      2     -26.4666      2.00000
      3     -24.2853      2.00000
      4     -24.2450      2.00000
      5     -22.0915      2.00000
      6     -22.0512      2.00000
      7     -19.9361      2.00000
      8     -19.8992      2.00000
      9     -18.3018      2.00000
     10     -18.3003      2.00000
     11     -16.2420      2.00000
     12     -16.2139      2.00000
     13     -14.0587      2.00000
     14     -14.0320      2.00000
     15     -12.8348      2.00000
     16     -12.7279      2.00000
     17     -12.4142      2.00000
     18     -12.3344      2.00000
     19     -12.2543      2.00000
     20     -12.2094      2.00000
     21     -11.8414      2.00000
     22     -11.8102      2.00000
     23     -10.5615      2.00000
     24     -10.4567      2.00000
     25     -10.1950      2.00000
     26     -10.1081      2.00000
     27     -10.0423      2.00000
     28      -9.9842      2.00000
     29      -8.3703      2.00000
     30      -8.2670      2.00000
     31      -8.0007      2.00000
     32      -7.9144      2.00000
     33      -7.8484      2.00000
     34      -7.7905      2.00000
     35      -6.1009      2.00000
     36      -5.9946      2.00000
     37      -5.6621      2.00000
     38      -5.5446      2.00000
     39      -5.5318      2.00000
     40      -5.4836      2.00000
     41      -5.2144      0.00000
     42      -4.9132      0.00000
     43      -4.1289      0.00000
     44      -4.0756      0.00000
     45      -3.9503      0.00000
     46      -3.8566      0.00000
     47      -3.7737      0.00000
     48      -3.4728      0.00000
     49      -3.1209      0.00000
     50      -3.0707      0.00000
     51      -2.8493      0.00000
     52      -2.5935      0.00000
     53      -2.4756      0.00000
     54      -2.2962      0.00000
     55      -2.1699      0.00000
     56      -1.8236      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.4939      2.00000
      2     -26.4612      2.00000
      3     -24.2724      2.00000
      4     -24.2397      2.00000
      5     -22.0785      2.00000
      6     -22.0458      2.00000
      7     -19.9243      2.00000
      8     -19.8944      2.00000
      9     -18.2813      2.00000
     10     -18.2806      2.00000
     11     -16.2163      2.00000
     12     -16.1921      2.00000
     13     -14.0328      2.00000
     14     -14.0093      2.00000
     15     -12.8411      2.00000
     16     -12.7682      2.00000
     17     -12.5766      2.00000
     18     -12.4523      2.00000
     19     -12.2529      2.00000
     20     -12.1271      2.00000
     21     -11.8150      2.00000
     22     -11.7878      2.00000
     23     -10.5922      2.00000
     24     -10.5084      2.00000
     25     -10.3247      2.00000
     26     -10.2263      2.00000
     27     -10.0323      2.00000
     28      -9.9012      2.00000
     29      -8.4009      2.00000
     30      -8.3174      2.00000
     31      -8.1291      2.00000
     32      -8.0326      2.00000
     33      -7.8381      2.00000
     34      -7.7071      2.00000
     35      -6.1516      2.00000
     36      -6.0710      2.00000
     37      -5.7171      2.00000
     38      -5.6389      2.00000
     39      -5.5017      2.00000
     40      -5.4376      1.88490
     41      -5.0941      0.00000
     42      -4.8340      0.00000
     43      -4.4959      0.00000
     44      -4.3814      0.00000
     45      -3.8388      0.00000
     46      -3.4842      0.00000
     47      -3.4780      0.00000
     48      -3.0903      0.00000
     49      -2.7486      0.00000
     50      -2.6890      0.00000
     51      -2.4946      0.00000
     52      -2.4928      0.00000
     53      -2.2839      0.00000
     54      -2.1533      0.00000
     55      -2.0827      0.00000
     56      -1.9903      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.4688      2.00000
      2     -26.4563      2.00000
      3     -24.2475      2.00000
      4     -24.2349      2.00000
      5     -22.0536      2.00000
      6     -22.0411      2.00000
      7     -19.9016      2.00000
      8     -19.8901      2.00000
      9     -18.2478      2.00000
     10     -18.2478      2.00000
     11     -16.1700      2.00000
     12     -16.1597      2.00000
     13     -13.9859      2.00000
     14     -13.9755      2.00000
     15     -12.9468      2.00000
     16     -12.9226      2.00000
     17     -12.6251      2.00000
     18     -12.5740      2.00000
     19     -12.1877      2.00000
     20     -12.1360      2.00000
     21     -11.7668      2.00000
     22     -11.7550      2.00000
     23     -10.7090      2.00000
     24     -10.6771      2.00000
     25     -10.3641      2.00000
     26     -10.3288      2.00000
     27      -9.9642      2.00000
     28      -9.9088      2.00000
     29      -8.5160      2.00000
     30      -8.4842      2.00000
     31      -8.1679      2.00000
     32      -8.1338      2.00000
     33      -7.7699      2.00000
     34      -7.7146      2.00000
     35      -6.2709      2.00000
     36      -6.2434      2.00000
     37      -5.6961      2.00000
     38      -5.6630      2.00000
     39      -5.4878      2.00000
     40      -5.4615      1.99889
     41      -5.1963      0.00000
     42      -5.1147      0.00000
     43      -4.4817      0.00000
     44      -4.4360      0.00000
     45      -3.2077      0.00000
     46      -2.8985      0.00000
     47      -2.8065      0.00000
     48      -2.7300      0.00000
     49      -2.3706      0.00000
     50      -2.1200      0.00000
     51      -2.0537      0.00000
     52      -2.0329      0.00000
     53      -1.6954      0.00000
     54      -1.6689      0.00000
     55      -1.6000      0.00000
     56      -1.2056      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
 10.570  14.065   0.002  -0.001   0.000  -0.009   0.008  -0.000
 14.065  18.713   0.002  -0.002   0.000  -0.012   0.010   0.000
  0.002   0.002  -4.651   0.017   0.000   9.090  -0.027  -0.000
 -0.001  -0.002   0.017  -4.655  -0.000  -0.027   9.097   0.000
  0.000   0.000   0.000  -0.000  -4.636  -0.000   0.000   9.067
 -0.009  -0.012   9.090  -0.027  -0.000 -19.920   0.040   0.000
  0.008   0.010  -0.027   9.097   0.000   0.040 -19.931  -0.000
 -0.000   0.000  -0.000   0.000   9.067   0.000  -0.000 -19.887
 total augmentation occupancy for first ion, spin component:           1
  8.653  -3.898   0.807  -0.869   0.000   0.149  -0.163   0.000
 -3.898   1.877  -0.498   0.529   0.000  -0.090   0.099   0.000
  0.807  -0.498   1.714  -0.541   0.000   0.150  -0.086   0.000
 -0.869   0.529  -0.541   1.826   0.000  -0.086   0.171   0.000
  0.000   0.000   0.000   0.000   1.219   0.000   0.000   0.074
  0.149  -0.090   0.150  -0.086   0.000   0.016  -0.013   0.000
 -0.163   0.099  -0.086   0.171   0.000  -0.013   0.019   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      0.9476: real time      0.9561
    FORLOC:  cpu time      0.1011: real time      0.1016
    FORNL :  cpu time      1.1398: real time      1.1483
    STRESS:  cpu time      5.6315: real time      5.6705
    FORCOR:  cpu time      0.7031: real time      0.7070
    FORHAR:  cpu time      0.2553: real time      0.2565
    MIXING:  cpu time      0.0445: real time      0.0448
    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)   -1.41562

 E6    (eV) :    -1.0524
 E8    (eV) :    -0.3632
 % E8        : 25.66
    FORVDW:  cpu time      0.0723: real time      0.0729

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    20.79120    20.79120    20.79120
  Ewald   57881.30843 59008.74061-59374.59116    -0.00000 -1153.43288    -0.00000
  Hartree 59152.30965 59498.92934-58332.89133     0.00000  -314.63447    -0.00000
  E(xc)    -312.59899  -307.34281  -306.15493     0.00000    -5.64549     0.00000
  Local  ************************116861.93080    -0.00000  1330.72260     0.00000
  n-local  -109.76778  -129.48989  -134.38694    -0.14143    21.66035    -0.14665
  augment     4.25215     4.29991     4.24031    -0.00000     0.02968     0.00000
  Kinetic  1397.11288  1292.62948  1264.09177     0.23463   119.27733     0.66886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.85413    -1.73220    -1.37669     0.00000    -0.10164     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00701     2.18775     1.65304     0.00000    -2.12452     0.00000
  in kB      -0.00819     2.55760     1.93249     0.00000    -2.48368     0.00000
  external pressure =        1.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1370.49
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  6.376181981  0.000000000     0.000000000  0.156833667  0.140005486
     0.000000000-47.746617998 53.485598309     0.000000000  0.000000000  0.018696622

  length of vectors
     4.018630062  6.376181981 71.696922924     0.248841019  0.210234001  0.018696622


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.843E-15 0.915E+02 -.789E+03   -.658E-14 -.946E+02 0.793E+03   -.488E-18 0.288E+01 -.253E+01   0.962E-14 0.350E-05 -.148E-03
   0.432E-13 0.896E+02 0.497E+03   0.171E-14 -.931E+02 -.492E+03   0.286E-17 0.315E+01 -.364E+01   -.373E-13 0.967E-05 -.214E-03
   0.414E-13 0.900E+02 -.364E+03   -.185E-14 -.933E+02 0.368E+03   -.159E-17 0.354E+01 -.370E+01   -.439E-14 -.111E-05 -.186E-03
   -.226E-14 0.900E+02 0.676E+02   -.318E-14 -.933E+02 -.633E+02   0.864E-18 0.354E+01 -.370E+01   -.102E-13 -.566E-05 -.240E-03
   0.167E-15 0.900E+02 -.364E+03   0.264E-14 -.933E+02 0.368E+03   -.113E-17 0.354E+01 -.370E+01   0.114E-13 -.111E-05 -.186E-03
   -.265E-14 0.896E+02 0.497E+03   -.422E-14 -.931E+02 -.492E+03   -.200E-17 0.315E+01 -.364E+01   -.229E-13 0.967E-05 -.214E-03
   0.417E-13 0.900E+02 0.676E+02   -.100E-14 -.933E+02 -.633E+02   0.859E-18 0.354E+01 -.370E+01   -.271E-13 -.566E-05 -.240E-03
   0.447E-13 0.915E+02 -.789E+03   -.516E-14 -.946E+02 0.793E+03   -.700E-18 0.288E+01 -.253E+01   -.493E-14 0.350E-05 -.148E-03
   -.154E-15 0.220E+02 -.105E+02   0.426E-15 -.257E+02 0.145E+02   0.562E-19 0.401E+01 -.441E+01   -.506E-15 0.208E-05 -.612E-04
   -.236E-15 0.220E+02 0.972E+02   -.139E-14 -.257E+02 -.931E+02   0.527E-19 0.402E+01 -.442E+01   -.384E-14 0.721E-05 -.662E-04
   0.703E-14 0.220E+02 -.118E+03   -.521E-15 -.257E+02 0.122E+03   -.773E-19 0.401E+01 -.441E+01   0.936E-16 0.133E-05 -.437E-04
   0.213E-15 0.220E+02 -.118E+03   0.411E-16 -.257E+02 0.122E+03   0.101E-18 0.401E+01 -.441E+01   0.264E-14 0.133E-05 -.437E-04
   0.809E-14 0.283E+02 -.224E+03   -.337E-15 -.318E+02 0.228E+03   -.145E-19 0.397E+01 -.439E+01   -.168E-14 -.493E-06 -.350E-04
   0.770E-14 0.220E+02 0.972E+02   -.295E-15 -.257E+02 -.931E+02   -.214E-19 0.402E+01 -.442E+01   -.634E-14 0.721E-05 -.662E-04
   0.133E-15 0.283E+02 -.224E+03   -.178E-15 -.318E+02 0.228E+03   -.988E-20 0.397E+01 -.439E+01   0.150E-15 -.493E-06 -.350E-04
   0.617E-14 0.220E+02 -.105E+02   -.149E-14 -.257E+02 0.145E+02   0.875E-19 0.401E+01 -.441E+01   -.349E-14 0.208E-05 -.612E-04
   0.636E-13 -.927E+02 -.779E+02   0.925E-14 0.119E+03 0.487E+02   0.160E-17 -.257E+02 0.299E+02   -.184E-13 -.479E-05 -.254E-03
   0.701E-13 -.927E+02 0.461E+03   0.137E-13 0.119E+03 -.490E+03   -.221E-17 -.257E+02 0.299E+02   -.525E-13 -.993E-05 -.308E-03
   0.215E-14 -.927E+02 -.616E+03   0.565E-14 0.119E+03 0.586E+03   -.604E-18 -.255E+02 0.302E+02   0.189E-13 0.462E-05 -.189E-03
   0.845E-15 -.927E+02 0.461E+03   -.611E-14 0.119E+03 -.490E+03   -.297E-17 -.257E+02 0.299E+02   -.244E-13 -.993E-05 -.308E-03
   0.763E-13 -.985E+02 0.989E+03   0.804E-14 0.126E+03 -.102E+04   0.713E-17 -.264E+02 0.320E+02   -.566E-13 -.275E-04 -.167E-03
   -.496E-14 -.985E+02 0.989E+03   0.390E-16 0.126E+03 -.102E+04   -.125E-16 -.264E+02 0.320E+02   -.339E-13 -.275E-04 -.167E-03
   -.270E-14 -.927E+02 -.779E+02   0.290E-14 0.119E+03 0.487E+02   -.813E-18 -.257E+02 0.299E+02   0.105E-13 -.479E-05 -.254E-03
   0.587E-13 -.927E+02 -.616E+03   0.313E-14 0.119E+03 0.586E+03   0.137E-17 -.255E+02 0.302E+02   -.683E-14 0.462E-05 -.189E-03
 -----------------------------------------------------------------------------------------------
   0.460E-12 0.158E+03 -.173E+03   0.152E-13 0.853E-13 -.341E-12   -.101E-16 -.148E+03 0.182E+03   -.262E-12 -.421E-04 -.382E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -29.16511     32.67066        -0.000000     -0.626006      0.647034
      2.00932    -17.49369     23.16766        -0.000000     -0.729327      0.854936
      2.00932    -23.14924     29.50299        -0.000000     -0.154893      0.266981
      0.00000    -23.50956     26.33533         0.000000     -0.154091      0.268759
      0.00000    -26.33734     29.50299        -0.000000     -0.154893      0.266981
      0.00000    -20.68178     23.16766        -0.000000     -0.729327      0.854936
      2.00932    -20.32147     26.33533         0.000000     -0.154091      0.268759
      2.00932    -25.97702     32.67066         0.000000     -0.626006      0.647034
      0.00000    -24.23706     27.15027         0.000000     -0.051254     -0.699451
      0.00000    -21.40928     23.98261         0.000000     -0.070430     -0.710182
      2.00932    -23.87674     30.31793         0.000000     -0.048761     -0.699438
      0.00000    -27.06483     30.31793         0.000000     -0.048761     -0.699438
      2.00932    -26.70452     33.48560         0.000000      0.083092     -0.680298
      2.00932    -18.22119     23.98261         0.000000     -0.070430     -0.710182
      0.00000    -29.89261     33.48560         0.000000      0.083092     -0.680298
      2.00932    -21.04897     27.15027         0.000000     -0.051254     -0.699451
      2.00932    -22.37679     28.63770         0.000000      0.204649      0.432044
      2.00932    -19.54902     25.47003        -0.000000      0.204788      0.435598
      0.00000    -28.39266     31.80536        -0.000000      0.431990      0.272626
      0.00000    -22.73711     25.47003        -0.000000      0.204788      0.435598
      2.00932    -16.72124     22.30237         0.000000      0.910242     -0.388608
      0.00000    -19.90933     22.30237         0.000000      0.910242     -0.388608
      0.00000    -25.56488     28.63770         0.000000      0.204649      0.432044
      2.00932    -25.20457     31.80536        -0.000000      0.431990      0.272626
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      9.430413      8.418902


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.34373219 eV

  energy  without entropy=     -158.33995585  energy(sigma->0) =     -158.34184402
 


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


    POTLOK:  cpu time      0.6713: real time      0.6753


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


 writing wavefunctions
     LOOP+:  cpu time    285.0128: real time    287.1878
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   238923. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44411. kBytes
   fftplans  :      44527. kBytes
   grid      :      77486. kBytes
   one-center:         18. kBytes
   wavefun   :      42481. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      324.677
                            User time (sec):      292.869
                          System time (sec):       31.808
                         Elapsed time (sec):      329.468
  
                   Maximum memory used (kb):      632536.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       136267
                          Major page faults:          431
                 Voluntary context switches:         2184
