 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:11:41
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.611-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.031367  0.028001      2.000000
  0.049768  0.031367  0.028001      4.000000
  0.099536  0.031367  0.028001      4.000000
  0.000000  0.062733  0.056002      2.000000
  0.049768  0.062733  0.056002      4.000000
  0.099536  0.062733  0.056002      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.45E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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      1.9029: real time      1.9174
 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      0.0021: real time      0.0021


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




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


    POTLOK:  cpu time      0.6723: real time      0.6765
    SETDIJ:  cpu time      0.0057: real time      0.0059
     EDDAV:  cpu time      8.6374: real time      8.7076
 BZINTS: Fermi energy:   -5.405139;   80.000000 electrons
         Band energy:-0.105190E+04;  BLOECHL correction:   -0.004817
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.9786: real time      0.9849
    MIXING:  cpu time      0.0277: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time     10.3295: real time     10.4106

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1569281E+03  (-0.1083248E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3200717 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) = 0.26968E-02    rms(broyden)= 0.26968E-02
  rms(prec ) = 0.31180E-02
  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 =         0.00000000
  eigenvalues    EBANDS =     -1051.89630138
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92813072 eV

  energy without entropy =     -156.92813072  energy(sigma->0) =     -156.92813072


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




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


    POTLOK:  cpu time      0.6644: real time      0.6686
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      9.7058: real time      9.7850
 BZINTS: Fermi energy:   -5.411908;   80.000000 electrons
         Band energy:-0.105199E+04;  BLOECHL correction:   -0.003577
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.9521: real time      0.9583
    MIXING:  cpu time      0.0226: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time     11.3546: real time     11.4444

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1279185E-02  (-0.6898013E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3206589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894131     -1.001603 electrons x Angstroem
 Tr[quadrupol]      -540.431806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171790 eV
 added-field ion interaction         15.688021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43129E-01    rms(broyden)= 0.43128E-01
  rms(prec ) = 0.43598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0488
  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.30742714
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.15461633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45307417
  PAW double counting   =      7187.33646858    -7203.86741642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.98507934
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92685154 eV

  energy without entropy =     -156.92685154  energy(sigma->0) =     -156.92685154


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




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


    POTLOK:  cpu time      0.6648: real time      0.6689
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      8.1825: real time      8.2491
 BZINTS: Fermi energy:   -5.410599;   80.000000 electrons
         Band energy:-0.105197E+04;  BLOECHL correction:   -0.003747
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.9710: real time      0.9771
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time      9.8512: real time      9.9281

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6233399E-04  (-0.1281248E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3214201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894197     -1.001677 electrons x Angstroem
 Tr[quadrupol]      -540.432207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171815 eV
 added-field ion interaction         15.689178 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49792E-02    rms(broyden)= 0.49734E-02
  rms(prec ) = 0.60754E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1336
  0.2137  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.30855829
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.17145404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45408376
  PAW double counting   =      7187.37794081    -7203.90892567
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.97040769
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92691387 eV

  energy without entropy =     -156.92691387  energy(sigma->0) =     -156.92691387


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




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


    POTLOK:  cpu time      0.6567: real time      0.6605
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.1034: real time      9.1749
 BZINTS: Fermi energy:   -5.406634;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004476
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.9554: real time      0.9616
    MIXING:  cpu time      0.0226: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     10.7471: real time     10.8290

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.8143119E-03  (-0.2485427E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894440     -1.001949 electrons x Angstroem
 Tr[quadrupol]      -540.434037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171908 eV
 added-field ion interaction         15.693443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14832E-02    rms(broyden)= 0.14825E-02
  rms(prec ) = 0.14930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3040
  0.5985  0.0538  0.2596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31272978
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23223161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45658227
  PAW double counting   =      7187.52220105    -7204.05346442
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91683592
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92772818 eV

  energy without entropy =     -156.92772818  energy(sigma->0) =     -156.92772818


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




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


    POTLOK:  cpu time      0.6607: real time      0.6646
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      7.7628: real time      7.8244
 BZINTS: Fermi energy:   -5.406630;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004469
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.9672: real time      0.9743
    MIXING:  cpu time      0.0234: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time      9.4232: real time      9.4959

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.8882150E-05  (-0.2807934E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3205026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894431     -1.001938 electrons x Angstroem
 Tr[quadrupol]      -540.433900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171905 eV
 added-field ion interaction         15.693274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14081E-02    rms(broyden)= 0.14081E-02
  rms(prec ) = 0.14192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5161
  0.0538  0.2434  0.8836  0.8836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31256498
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23503704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45681619
  PAW double counting   =      7187.52677483    -7204.05806817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91406076
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92771930 eV

  energy without entropy =     -156.92771930  energy(sigma->0) =     -156.92771930


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




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


    POTLOK:  cpu time      0.6581: real time      0.6627
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.1762: real time      7.2317
 BZINTS: Fermi energy:   -5.406543;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004486
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.9531: real time      0.9592
    MIXING:  cpu time      0.0231: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time      8.8192: real time      8.8856

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1665139E-04  (-0.2755868E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894430     -1.001937 electrons x Angstroem
 Tr[quadrupol]      -540.433845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171904 eV
 added-field ion interaction         15.693258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13634E-02    rms(broyden)= 0.13634E-02
  rms(prec ) = 0.13727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  1.5616  0.0538  0.2445  0.9325  0.7902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31254940
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23773765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45699210
  PAW double counting   =      7187.55281515    -7204.08413619
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91150942
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92773595 eV

  energy without entropy =     -156.92773595  energy(sigma->0) =     -156.92773595


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




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


    POTLOK:  cpu time      0.6594: real time      0.6638
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      6.7631: real time      6.8157
 BZINTS: Fermi energy:   -5.406522;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004490
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.9691: real time      0.9786
    MIXING:  cpu time      0.0254: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      8.4253: real time      8.4919

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.2888990E-05  (-0.2107037E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894426     -1.001933 electrons x Angstroem
 Tr[quadrupol]      -540.433735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171903 eV
 added-field ion interaction         15.693194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12944E-02    rms(broyden)= 0.12944E-02
  rms(prec ) = 0.13029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  1.4076  1.4076  0.0538  0.2444  0.8281  0.8281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31248623
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23922732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45714070
  PAW double counting   =      7187.57101841    -7204.10237249
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91007503
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92773884 eV

  energy without entropy =     -156.92773884  energy(sigma->0) =     -156.92773884


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




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


    POTLOK:  cpu time      0.6560: real time      0.6601
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      7.0833: real time      7.1381
 BZINTS: Fermi energy:   -5.406522;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004493
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.9524: real time      0.9587
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time      8.7239: real time      8.7891

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.3350212E-05  (-0.4794180E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894428     -1.001935 electrons x Angstroem
 Tr[quadrupol]      -540.433678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171904 eV
 added-field ion interaction         15.693225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12557E-02    rms(broyden)= 0.12557E-02
  rms(prec ) = 0.12640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9739
  1.9369  1.9369  0.0538  0.2444  0.9952  0.8682  0.7821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31251660
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23939429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45718706
  PAW double counting   =      7187.58261653    -7204.11396921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.90998954
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92774219 eV

  energy without entropy =     -156.92774219  energy(sigma->0) =     -156.92774219


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




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


    POTLOK:  cpu time      0.6555: real time      0.6602
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time      6.5066: real time      6.5598
 BZINTS: Fermi energy:   -5.406530;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004498
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      0.9692: real time      0.9767
    MIXING:  cpu time      0.0249: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time      8.1852: real time      8.2509

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.5648692E-05  (-0.3075291E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894433     -1.001940 electrons x Angstroem
 Tr[quadrupol]      -540.433564

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171905 eV
 added-field ion interaction         15.693304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11771E-02    rms(broyden)= 0.11771E-02
  rms(prec ) = 0.11850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0279
  2.2014  2.2014  0.0538  0.2444  0.9916  0.9916  0.7697  0.7697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31259426
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23965256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45726542
  PAW double counting   =      7187.58861145    -7204.11996653
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.90989054
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92774784 eV

  energy without entropy =     -156.92774784  energy(sigma->0) =     -156.92774784


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




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


    POTLOK:  cpu time      0.6563: real time      0.6612
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      7.0789: real time      7.1472
 BZINTS: Fermi energy:   -5.406542;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004497
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.9526: real time      0.9605
    MIXING:  cpu time      0.0248: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time      8.7213: real time      8.8029

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.4915031E-05  (-0.1363433E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3195504 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894437     -1.001946 electrons x Angstroem
 Tr[quadrupol]      -540.433489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171907 eV
 added-field ion interaction         15.693386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39415E-01    rms(broyden)= 0.39414E-01
  rms(prec ) = 0.39673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9127
  2.1727  2.1727  0.0538  0.2444  1.0142  1.0142  0.7654  0.7654  0.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31267401
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23946461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45728616
  PAW double counting   =      7187.59022944    -7204.12158461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91018381
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92775276 eV

  energy without entropy =     -156.92775276  energy(sigma->0) =     -156.92775276


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




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


    POTLOK:  cpu time      0.6540: real time      0.6594
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time      7.1447: real time      7.2217
 BZINTS: Fermi energy:   -5.406311;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004516
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.9685: real time      0.9753
    MIXING:  cpu time      0.0249: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time      8.8022: real time      8.8916

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1682682E-04  (-0.4201701E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204246 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894457     -1.001968 electrons x Angstroem
 Tr[quadrupol]      -540.433631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171915 eV
 added-field ion interaction         15.693738 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19818E-02    rms(broyden)= 0.19684E-02
  rms(prec ) = 0.19977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8497
  2.1564  2.1564  1.0273  1.0273  0.7628  0.7628  0.2444  0.0538  0.1529  0.1529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31301873
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23968084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45734777
  PAW double counting   =      7187.57183517    -7204.10312670
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91045438
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92776958 eV

  energy without entropy =     -156.92776958  energy(sigma->0) =     -156.92776958


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




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


    POTLOK:  cpu time      0.6543: real time      0.6584
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      6.7301: real time      6.7830
 BZINTS: Fermi energy:   -5.406618;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004462
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.9498: real time      0.9580
    MIXING:  cpu time      0.0260: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time      8.3688: real time      8.4342

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.5517983E-04  (-0.2085396E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894445     -1.001954 electrons x Angstroem
 Tr[quadrupol]      -540.433237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171910 eV
 added-field ion interaction         15.693522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17236E-02    rms(broyden)= 0.17230E-02
  rms(prec ) = 0.17346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8791
  2.1651  2.1651  0.6981  0.6981  0.0538  0.9774  0.9774  0.7268  0.7268  0.2442
  0.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31280706
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23615001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45731368
  PAW double counting   =      7187.57435744    -7204.10565830
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91367493
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92771440 eV

  energy without entropy =     -156.92771440  energy(sigma->0) =     -156.92771440


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




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


    POTLOK:  cpu time      0.6506: real time      0.6596
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time      6.2540: real time      6.3051
 BZINTS: Fermi energy:   -5.406584;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004470
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.9761: real time      0.9830
    MIXING:  cpu time      0.0266: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time      7.9157: real time      7.9828

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.8682998E-05  (-0.1471357E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894450     -1.001959 electrons x Angstroem
 Tr[quadrupol]      -540.433272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171912 eV
 added-field ion interaction         15.693602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17575E-02    rms(broyden)= 0.17575E-02
  rms(prec ) = 0.17691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9980
  2.1980  2.1980  1.5206  1.5206  0.0538  0.9988  0.9988  0.7638  0.7638  0.2444
  0.4065  0.3092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31288518
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23684773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45731809
  PAW double counting   =      7187.57950555    -7204.11082283
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91305201
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92772309 eV

  energy without entropy =     -156.92772309  energy(sigma->0) =     -156.92772309


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




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


    POTLOK:  cpu time      0.6583: real time      0.6619
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.0796: real time      7.1349
 BZINTS: Fermi energy:   -5.406609;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004471
       DOS:  cpu time      0.0062: real time      0.0063
    CHARGE:  cpu time      0.9494: real time      0.9555
    MIXING:  cpu time      0.0255: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      8.7218: real time      8.7870

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.1476726E-05  (-0.3976904E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894457     -1.001968 electrons x Angstroem
 Tr[quadrupol]      -540.433177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171915 eV
 added-field ion interaction         15.693738 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17168E-02    rms(broyden)= 0.17168E-02
  rms(prec ) = 0.17281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1253
  2.6027  2.6027  1.9139  1.9139  1.3327  0.0538  0.8820  0.8820  0.7137  0.7137
  0.2444  0.4778  0.2952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31301905
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23629604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45732072
  PAW double counting   =      7187.58207860    -7204.11340513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91373243
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92772456 eV

  energy without entropy =     -156.92772456  energy(sigma->0) =     -156.92772456


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




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


    POTLOK:  cpu time      0.6544: real time      0.6587
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      7.1101: real time      7.1644
 BZINTS: Fermi energy:   -5.406627;   80.000000 electrons
         Band energy:-0.105191E+04;  BLOECHL correction:   -0.004473
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.9747: real time      0.9808
    MIXING:  cpu time      0.0290: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      8.7770: real time      8.8419

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.3744876E-05  (-0.1297215E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894465     -1.001977 electrons x Angstroem
 Tr[quadrupol]      -540.433070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171918 eV
 added-field ion interaction         15.693879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16616E-02    rms(broyden)= 0.16616E-02
  rms(prec ) = 0.16725E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1785
  3.2345  2.4807  1.9209  1.9209  1.5325  1.0543  1.0543  0.0538  0.7778  0.7778
  0.2444  0.6659  0.4864  0.2950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31315648
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23569111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45733234
  PAW double counting   =      7187.58531380    -7204.11664059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91448990
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92772831 eV

  energy without entropy =     -156.92772831  energy(sigma->0) =     -156.92772831


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




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


    POTLOK:  cpu time      0.6557: real time      0.6599
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      7.0733: real time      7.1283
 BZINTS: Fermi energy:   -5.406642;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004477
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      0.9500: real time      0.9561
    MIXING:  cpu time      0.0270: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time      8.7149: real time      8.7804

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.4570672E-05  (-0.9557825E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204860 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894475     -1.001987 electrons x Angstroem
 Tr[quadrupol]      -540.432953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171922 eV
 added-field ion interaction         15.694043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16042E-02    rms(broyden)= 0.16042E-02
  rms(prec ) = 0.16148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  4.8135  2.6002  1.8048  1.8048  1.6431  1.6431  0.0538  0.8449  0.8449  0.8719
  0.8719  0.7174  0.2444  0.4762  0.2952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31331654
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23490962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45733724
  PAW double counting   =      7187.58594913    -7204.11727941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91543743
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92773288 eV

  energy without entropy =     -156.92773288  energy(sigma->0) =     -156.92773288


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




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


    POTLOK:  cpu time      0.6542: real time      0.6585
    SETDIJ:  cpu time      0.0026: real time      0.0027
     EDDAV:  cpu time      7.0876: real time      7.1408
 BZINTS: Fermi energy:   -5.406661;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004480
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.9778: real time      0.9840
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time      8.7551: real time      8.8189

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.3961073E-05  (-0.8495449E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894484     -1.001998 electrons x Angstroem
 Tr[quadrupol]      -540.432835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171925 eV
 added-field ion interaction         15.694215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15524E-02    rms(broyden)= 0.15524E-02
  rms(prec ) = 0.15626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2286
  4.5596  2.5187  1.8246  1.8246  1.5297  1.5297  0.0538  0.8636  0.8636  0.9203
  0.9203  0.7174  0.2444  0.4962  0.4962  0.2951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31348499
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23397434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45733361
  PAW double counting   =      7187.58606361    -7204.11739690
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91653847
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92773684 eV

  energy without entropy =     -156.92773684  energy(sigma->0) =     -156.92773684


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




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


    POTLOK:  cpu time      0.6618: real time      0.6656
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      7.0763: real time      7.1334
 BZINTS: Fermi energy:   -5.406674;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004481
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.9512: real time      0.9573
    MIXING:  cpu time      0.0289: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      8.7292: real time      8.7966

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.2062124E-05  (-0.4627552E-09)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204864 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894491     -1.002005 electrons x Angstroem
 Tr[quadrupol]      -540.432757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171928 eV
 added-field ion interaction         15.694325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15241E-02    rms(broyden)= 0.15241E-02
  rms(prec ) = 0.15342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2751
  4.3629  2.0854  2.0854  2.3707  1.4832  1.4832  1.5621  0.0538  0.2444  1.0805
  0.9491  0.9491  0.7298  0.7298  0.7345  0.4784  0.2952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31359255
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23339796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45733411
  PAW double counting   =      7187.58496813    -7204.11630406
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91722234
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92773890 eV

  energy without entropy =     -156.92773890  energy(sigma->0) =     -156.92773890


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




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


    POTLOK:  cpu time      0.6574: real time      0.6612
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.0038: real time      7.0595
 BZINTS: Fermi energy:   -5.406760;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004492
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.9784: real time      0.9860
    MIXING:  cpu time      0.0288: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time      8.6767: real time      8.7440

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.1595327E-04  (-0.6879308E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894534     -1.002054 electrons x Angstroem
 Tr[quadrupol]      -540.432212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171945 eV
 added-field ion interaction         15.695091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13205E-02    rms(broyden)= 0.13205E-02
  rms(prec ) = 0.13293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3575
  5.2693  2.7310  2.0986  2.0986  1.8028  1.8028  1.7035  0.0538  1.0936  1.0936
  0.8006  0.8006  0.7350  0.7350  0.2444  0.5957  0.4813  0.2951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31434206
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.22914520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45732155
  PAW double counting   =      7187.58147231    -7204.11281778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.92221846
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92775485 eV

  energy without entropy =     -156.92775485  energy(sigma->0) =     -156.92775485


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




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


    POTLOK:  cpu time      0.6552: real time      0.6594
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      7.1841: real time      7.2397
 BZINTS: Fermi energy:   -5.406850;   80.000000 electrons
         Band energy:-0.105193E+04;  BLOECHL correction:   -0.004496
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.9526: real time      0.9588
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time      8.8333: real time      8.8996

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1974905E-04  (-0.1190962E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3195480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894583     -1.002109 electrons x Angstroem
 Tr[quadrupol]      -540.431605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171963 eV
 added-field ion interaction         15.695940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39473E-01    rms(broyden)= 0.39472E-01
  rms(prec ) = 0.39730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3133
  5.6084  2.6691  2.1165  2.1165  2.1301  1.4537  1.4537  0.0538  1.0338  1.0338
  0.2444  0.8174  0.8174  0.7302  0.7302  0.2951  0.5838  0.5838  0.4804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31517228
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.22437480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45730054
  PAW double counting   =      7187.57898886    -7204.11034691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.92780525
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92777460 eV

  energy without entropy =     -156.92777460  energy(sigma->0) =     -156.92777460


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




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


    POTLOK:  cpu time      0.6582: real time      0.6621
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time      8.4217: real time      8.4964
 BZINTS: Fermi energy:   -5.405777;   80.000000 electrons
         Band energy:-0.105187E+04;  BLOECHL correction:   -0.004392
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.9810: real time      0.9892
    MIXING:  cpu time      0.0311: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     10.1048: real time     10.1920

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.1617748E-03  (-0.1582381E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894120     -1.001590 electrons x Angstroem
 Tr[quadrupol]      -540.437602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171785 eV
 added-field ion interaction         15.687818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39220E-02    rms(broyden)= 0.39151E-02
  rms(prec ) = 0.39441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2484
  5.6045  2.6735  2.1180  2.1180  2.1250  1.4548  1.4548  1.0350  1.0350  0.0538
  0.0035  0.8163  0.8163  0.2444  0.7299  0.7299  0.2951  0.5902  0.5902  0.4803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.30722792
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.27018631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45750392
  PAW double counting   =      7187.59799129    -7204.12918645
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.87425387
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92761283 eV

  energy without entropy =     -156.92761283  energy(sigma->0) =     -156.92761283


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




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


    POTLOK:  cpu time      0.6553: real time      0.6607
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.4018: real time      8.4823
 BZINTS: Fermi energy:   -5.406739;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004460
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.9491: real time      0.9567
    MIXING:  cpu time      0.0306: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time     10.0461: real time     10.1400

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1087192E-03  (-0.8214993E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894512     -1.002029 electrons x Angstroem
 Tr[quadrupol]      -540.432472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171936 eV
 added-field ion interaction         15.694699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19354E-02    rms(broyden)= 0.19348E-02
  rms(prec ) = 0.19476E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1997
  5.6279  2.6624  2.1107  2.1107  2.1353  1.4564  1.4564  1.0260  1.0260  0.8078
  0.8078  0.7231  0.7231  0.6250  0.6250  0.4802  0.2444  0.2951  0.0538  0.0984
  0.0984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31395876
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23074649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45739797
  PAW double counting   =      7187.57522498    -7204.10653638
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.92031107
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92772155 eV

  energy without entropy =     -156.92772155  energy(sigma->0) =     -156.92772155


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




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


    POTLOK:  cpu time      0.6552: real time      0.6600
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      6.9022: real time      6.9677
 BZINTS: Fermi energy:   -5.406742;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004460
       DOS:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      7.5659: real time      7.6362

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.8433080E-06  (-0.4728395E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3204841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.894510     -1.002027 electrons x Angstroem
 Tr[quadrupol]      -540.432519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171935 eV
 added-field ion interaction         15.694668 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.31392849
  Ewald energy   TEWEN  =     57515.46316520
  -Hartree energ DENC   =    -60318.23106471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45739374
  PAW double counting   =      7187.58354063    -7204.11485630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1051.91995321
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92772070 eV

  energy without entropy =     -156.92772070  energy(sigma->0) =     -156.92772070


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




 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 -63.8610       2 -57.1965       3 -61.5498       4 -59.3444       5 -61.5498
       6 -57.1965       7 -59.3444       8 -63.8610       9 -43.5457      10 -41.3294
      11 -45.7503      12 -45.7503      13 -48.1041      14 -41.3294      15 -48.1041
      16 -43.5457      17 -75.1304      18 -72.9258      19 -77.3518      20 -72.9258
      21 -70.7768      22 -70.7768      23 -75.1304      24 -77.3518
 
 
 
 E-fermi :  -5.4067     XC(G=0):  -2.0764     alpha+bet : -1.0594

 Fermi energy:        -5.4067417884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5695      2.00000
      2     -26.4391      2.00000
      3     -24.3372      2.00000
      4     -24.2067      2.00000
      5     -22.1321      2.00000
      6     -22.0017      2.00000
      7     -19.9594      2.00000
      8     -19.8398      2.00000
      9     -18.3274      2.00000
     10     -18.3225      2.00000
     11     -16.2827      2.00000
     12     -16.1920      2.00000
     13     -14.0853      2.00000
     14     -13.9965      2.00000
     15     -12.9005      2.00000
     16     -12.6680      2.00000
     17     -12.5783      2.00000
     18     -12.4852      2.00000
     19     -12.1217      2.00000
     20     -12.0796      2.00000
     21     -11.8596      2.00000
     22     -11.7565      2.00000
     23     -10.6749      2.00000
     24     -10.3723      2.00000
     25     -10.3372      2.00000
     26     -10.2471      2.00000
     27      -9.8720      2.00000
     28      -9.8449      2.00000
     29      -8.4709      2.00000
     30      -8.1603      2.00000
     31      -8.1339      2.00000
     32      -8.0421      2.00000
     33      -7.6663      2.00000
     34      -7.6401      2.00000
     35      -6.2111      2.00000
     36      -5.8694      2.00000
     37      -5.7651      2.00000
     38      -5.6449      2.00000
     39      -5.5617      2.00000
     40      -5.3999      0.76310
     41      -5.3835     -0.09519
     42      -4.8402      0.00000
     43      -4.6071      0.00000
     44      -4.4947      0.00000
     45      -4.2673      0.00000
     46      -4.0304      0.00000
     47      -3.8604      0.00000
     48      -3.5725      0.00000
     49      -3.0225      0.00000
     50      -2.9145      0.00000
     51      -2.7248      0.00000
     52      -2.0747      0.00000
     53      -2.0518      0.00000
     54      -2.0498      0.00000
     55      -1.5611      0.00000
     56      -1.3467      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5483      2.00000
      2     -26.4426      2.00000
      3     -24.3161      2.00000
      4     -24.2103      2.00000
      5     -22.1110      2.00000
      6     -22.0052      2.00000
      7     -19.9400      2.00000
      8     -19.8431      2.00000
      9     -18.3026      2.00000
     10     -18.3004      2.00000
     11     -16.2531      2.00000
     12     -16.1749      2.00000
     13     -14.0563      2.00000
     14     -13.9799      2.00000
     15     -12.8505      2.00000
     16     -12.6696      2.00000
     17     -12.6306      2.00000
     18     -12.5633      2.00000
     19     -12.2296      2.00000
     20     -12.1827      2.00000
     21     -11.8302      2.00000
     22     -11.7419      2.00000
     23     -10.6194      2.00000
     24     -10.3781      2.00000
     25     -10.3768      2.00000
     26     -10.3235      2.00000
     27      -9.9895      2.00000
     28      -9.9456      2.00000
     29      -8.4154      2.00000
     30      -8.1740      2.00000
     31      -8.1701      2.00000
     32      -8.1162      2.00000
     33      -7.7846      2.00000
     34      -7.7401      2.00000
     35      -6.1511      2.00000
     36      -5.9067      2.00000
     37      -5.8693      2.00000
     38      -5.5533      2.00000
     39      -5.5203      2.00000
     40      -5.4293      2.14430
     41      -5.4098      0.36387
     42      -4.6789      0.00000
     43      -4.5861      0.00000
     44      -4.2792      0.00000
     45      -4.2267      0.00000
     46      -4.1233      0.00000
     47      -3.6548      0.00000
     48      -3.1958      0.00000
     49      -2.9341      0.00000
     50      -2.6004      0.00000
     51      -2.5238      0.00000
     52      -2.3274      0.00000
     53      -1.9926      0.00000
     54      -1.9336      0.00000
     55      -1.7162      0.00000
     56      -1.0623      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5013      2.00000
      2     -26.4607      2.00000
      3     -24.2692      2.00000
      4     -24.2286      2.00000
      5     -22.0641      2.00000
      6     -22.0235      2.00000
      7     -19.8971      2.00000
      8     -19.8600      2.00000
      9     -18.2630      2.00000
     10     -18.2627      2.00000
     11     -16.1925      2.00000
     12     -16.1594      2.00000
     13     -13.9973      2.00000
     14     -13.9653      2.00000
     15     -12.8433      2.00000
     16     -12.7817      2.00000
     17     -12.6246      2.00000
     18     -12.5218      2.00000
     19     -12.4104      2.00000
     20     -12.3948      2.00000
     21     -11.7691      2.00000
     22     -11.7323      2.00000
     23     -10.5596      2.00000
     24     -10.4978      2.00000
     25     -10.3893      2.00000
     26     -10.2817      2.00000
     27     -10.1777      2.00000
     28     -10.1659      2.00000
     29      -8.3558      2.00000
     30      -8.2950      2.00000
     31      -8.1830      2.00000
     32      -8.0768      2.00000
     33      -7.9746      2.00000
     34      -7.9593      2.00000
     35      -6.0946      2.00000
     36      -6.0399      2.00000
     37      -5.8923      2.00000
     38      -5.6836      2.00000
     39      -5.5490      2.00000
     40      -5.5370      2.01215
     41      -5.0802     -0.00647
     42      -4.8416      0.00000
     43      -4.5596      0.00000
     44      -4.3846      0.00000
     45      -3.5981      0.00000
     46      -3.0097      0.00000
     47      -2.8255      0.00000
     48      -2.6261      0.00000
     49      -2.5992      0.00000
     50      -2.4486      0.00000
     51      -2.2679      0.00000
     52      -2.1853      0.00000
     53      -2.0492      0.00000
     54      -1.6258      0.00000
     55      -1.5544      0.00000
     56      -1.1459      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5573      2.00000
      2     -26.4518      2.00000
      3     -24.3250      2.00000
      4     -24.2195      2.00000
      5     -22.1200      2.00000
      6     -22.0144      2.00000
      7     -19.9482      2.00000
      8     -19.8515      2.00000
      9     -18.3248      2.00000
     10     -18.3209      2.00000
     11     -16.2744      2.00000
     12     -16.2008      2.00000
     13     -14.0779      2.00000
     14     -14.0067      2.00000
     15     -12.8998      2.00000
     16     -12.6290      2.00000
     17     -12.5908      2.00000
     18     -12.4492      2.00000
     19     -12.1605      2.00000
     20     -12.1215      2.00000
     21     -11.8514      2.00000
     22     -11.7685      2.00000
     23     -10.6467      2.00000
     24     -10.3725      2.00000
     25     -10.3247      2.00000
     26     -10.2115      2.00000
     27      -9.9222      2.00000
     28      -9.8864      2.00000
     29      -8.4428      2.00000
     30      -8.1704      2.00000
     31      -8.1155      2.00000
     32      -8.0065      2.00000
     33      -7.7166      2.00000
     34      -7.6816      2.00000
     35      -6.1768      2.00000
     36      -5.8992      2.00000
     37      -5.7311      2.00000
     38      -5.5507      2.00000
     39      -5.5289      2.00000
     40      -5.4227      2.11360
     41      -5.4220      0.69819
     42      -4.8358      0.00000
     43      -4.4708      0.00000
     44      -4.3475      0.00000
     45      -4.2158      0.00000
     46      -3.8922      0.00000
     47      -3.8869      0.00000
     48      -3.4478      0.00000
     49      -3.3210      0.00000
     50      -2.8321      0.00000
     51      -2.6239      0.00000
     52      -2.1553      0.00000
     53      -2.1097      0.00000
     54      -1.9956      0.00000
     55      -1.9946      0.00000
     56      -1.9606      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5384      2.00000
      2     -26.4528      2.00000
      3     -24.3061      2.00000
      4     -24.2205      2.00000
      5     -22.1011      2.00000
      6     -22.0155      2.00000
      7     -19.9309      2.00000
      8     -19.8525      2.00000
      9     -18.3016      2.00000
     10     -18.2998      2.00000
     11     -16.2458      2.00000
     12     -16.1824      2.00000
     13     -14.0498      2.00000
     14     -13.9879      2.00000
     15     -12.8647      2.00000
     16     -12.6813      2.00000
     17     -12.6723      2.00000
     18     -12.4471      2.00000
     19     -12.3362      2.00000
     20     -12.1232      2.00000
     21     -11.8227      2.00000
     22     -11.7513      2.00000
     23     -10.6253      2.00000
     24     -10.4179      2.00000
     25     -10.3863      2.00000
     26     -10.2123      2.00000
     27     -10.1066      2.00000
     28      -9.8817      2.00000
     29      -8.4222      2.00000
     30      -8.2155      2.00000
     31      -8.1775      2.00000
     32      -8.0065      2.00000
     33      -7.9017      2.00000
     34      -7.6764      2.00000
     35      -6.1598      2.00000
     36      -5.9543      2.00000
     37      -5.8067      2.00000
     38      -5.5632      2.00000
     39      -5.5378      2.00000
     40      -5.4050      1.75669
     41      -5.3293     -0.09499
     42      -4.7063      0.00000
     43      -4.5880      0.00000
     44      -4.2848      0.00000
     45      -4.1397      0.00000
     46      -3.9758      0.00000
     47      -3.5151      0.00000
     48      -3.1110      0.00000
     49      -3.0679      0.00000
     50      -2.6114      0.00000
     51      -2.4168      0.00000
     52      -2.2360      0.00000
     53      -2.0937      0.00000
     54      -1.9466      0.00000
     55      -1.7744      0.00000
     56      -1.6957      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.4974      2.00000
      2     -26.4646      2.00000
      3     -24.2652      2.00000
      4     -24.2324      2.00000
      5     -22.0602      2.00000
      6     -22.0274      2.00000
      7     -19.8935      2.00000
      8     -19.8635      2.00000
      9     -18.2643      2.00000
     10     -18.2641      2.00000
     11     -16.1890      2.00000
     12     -16.1621      2.00000
     13     -13.9939      2.00000
     14     -13.9675      2.00000
     15     -12.9002      2.00000
     16     -12.8436      2.00000
     17     -12.6645      2.00000
     18     -12.5226      2.00000
     19     -12.3726      2.00000
     20     -12.2427      2.00000
     21     -11.7647      2.00000
     22     -11.7346      2.00000
     23     -10.6448      2.00000
     24     -10.5715      2.00000
     25     -10.3923      2.00000
     26     -10.2844      2.00000
     27     -10.1426      2.00000
     28     -10.0065      2.00000
     29      -8.4405      2.00000
     30      -8.3679      2.00000
     31      -8.1861      2.00000
     32      -8.0801      2.00000
     33      -7.9370      2.00000
     34      -7.8011      2.00000
     35      -6.1836      2.00000
     36      -6.1191      2.00000
     37      -5.7839      2.00000
     38      -5.6555      2.00000
     39      -5.5299      2.00000
     40      -5.4980      2.01544
     41      -5.1467     -0.00294
     42      -4.9449      0.00000
     43      -4.5398      0.00000
     44      -4.4067      0.00000
     45      -3.4944      0.00000
     46      -2.8621      0.00000
     47      -2.8088      0.00000
     48      -2.7237      0.00000
     49      -2.5515      0.00000
     50      -2.4721      0.00000
     51      -2.1801      0.00000
     52      -2.0627      0.00000
     53      -2.0517      0.00000
     54      -1.5243      0.00000
     55      -1.4955      0.00000
     56      -0.9993      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.5252      2.00000
      2     -26.4849      2.00000
      3     -24.2929      2.00000
      4     -24.2526      2.00000
      5     -22.0878      2.00000
      6     -22.0475      2.00000
      7     -19.9187      2.00000
      8     -19.8818      2.00000
      9     -18.3202      2.00000
     10     -18.3188      2.00000
     11     -16.2521      2.00000
     12     -16.2239      2.00000
     13     -14.0579      2.00000
     14     -14.0311      2.00000
     15     -12.8512      2.00000
     16     -12.7441      2.00000
     17     -12.4316      2.00000
     18     -12.3526      2.00000
     19     -12.2719      2.00000
     20     -12.2277      2.00000
     21     -11.8287      2.00000
     22     -11.7973      2.00000
     23     -10.5677      2.00000
     24     -10.4624      2.00000
     25     -10.2018      2.00000
     26     -10.1156      2.00000
     27     -10.0494      2.00000
     28      -9.9917      2.00000
     29      -8.3654      2.00000
     30      -8.2616      2.00000
     31      -7.9963      2.00000
     32      -7.9107      2.00000
     33      -7.8443      2.00000
     34      -7.7868      2.00000
     35      -6.0879      2.00000
     36      -5.9812      2.00000
     37      -5.6400      2.00000
     38      -5.5223      2.00000
     39      -5.5188      2.00000
     40      -5.4710      2.02749
     41      -5.2307     -0.02328
     42      -4.9299      0.00000
     43      -4.1452      0.00000
     44      -4.0936      0.00000
     45      -3.9682      0.00000
     46      -3.9067      0.00000
     47      -3.7900      0.00000
     48      -3.4953      0.00000
     49      -3.1697      0.00000
     50      -3.0968      0.00000
     51      -2.8694      0.00000
     52      -2.6131      0.00000
     53      -2.5012      0.00000
     54      -2.3145      0.00000
     55      -2.1847      0.00000
     56      -1.8462      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.5122      2.00000
      2     -26.4795      2.00000
      3     -24.2799      2.00000
      4     -24.2472      2.00000
      5     -22.0749      2.00000
      6     -22.0422      2.00000
      7     -19.9069      2.00000
      8     -19.8770      2.00000
      9     -18.2997      2.00000
     10     -18.2990      2.00000
     11     -16.2264      2.00000
     12     -16.2020      2.00000
     13     -14.0319      2.00000
     14     -14.0083      2.00000
     15     -12.8580      2.00000
     16     -12.7850      2.00000
     17     -12.5938      2.00000
     18     -12.4696      2.00000
     19     -12.2709      2.00000
     20     -12.1451      2.00000
     21     -11.8022      2.00000
     22     -11.7749      2.00000
     23     -10.5988      2.00000
     24     -10.5147      2.00000
     25     -10.3311      2.00000
     26     -10.2329      2.00000
     27     -10.0397      2.00000
     28      -9.9088      2.00000
     29      -8.3964      2.00000
     30      -8.3126      2.00000
     31      -8.1244      2.00000
     32      -8.0280      2.00000
     33      -7.8343      2.00000
     34      -7.7035      2.00000
     35      -6.1366      2.00000
     36      -6.0556      2.00000
     37      -5.6988      2.00000
     38      -5.6222      2.00000
     39      -5.4870      2.00000
     40      -5.4217      2.00265
     41      -5.1108     -0.01570
     42      -4.8510      0.00000
     43      -4.5134      0.00000
     44      -4.3990      0.00000
     45      -3.8548      0.00000
     46      -3.5343      0.00000
     47      -3.4942      0.00000
     48      -3.1131      0.00000
     49      -2.7974      0.00000
     50      -2.7140      0.00000
     51      -2.5138      0.00000
     52      -2.5036      0.00000
     53      -2.2955      0.00000
     54      -2.1696      0.00000
     55      -2.1047      0.00000
     56      -2.0089      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.4871      2.00000
      2     -26.4746      2.00000
      3     -24.2550      2.00000
      4     -24.2425      2.00000
      5     -22.0500      2.00000
      6     -22.0374      2.00000
      7     -19.8842      2.00000
      8     -19.8727      2.00000
      9     -18.2663      2.00000
     10     -18.2662      2.00000
     11     -16.1800      2.00000
     12     -16.1697      2.00000
     13     -13.9849      2.00000
     14     -13.9745      2.00000
     15     -12.9646      2.00000
     16     -12.9402      2.00000
     17     -12.6414      2.00000
     18     -12.5904      2.00000
     19     -12.2057      2.00000
     20     -12.1540      2.00000
     21     -11.7539      2.00000
     22     -11.7422      2.00000
     23     -10.7163      2.00000
     24     -10.6843      2.00000
     25     -10.3698      2.00000
     26     -10.3345      2.00000
     27      -9.9717      2.00000
     28      -9.9164      2.00000
     29      -8.5122      2.00000
     30      -8.4803      2.00000
     31      -8.1624      2.00000
     32      -8.1283      2.00000
     33      -7.7662      2.00000
     34      -7.7109      2.00000
     35      -6.2534      2.00000
     36      -6.2257      2.00000
     37      -5.6816      2.00000
     38      -5.6490      2.00000
     39      -5.4720      2.00000
     40      -5.4452      2.00694
     41      -5.2138      0.00000
     42      -5.1321      0.00000
     43      -4.4990      0.00000
     44      -4.4532      0.00000
     45      -3.2235      0.00000
     46      -2.9144      0.00000
     47      -2.8148      0.00000
     48      -2.7387      0.00000
     49      -2.4195      0.00000
     50      -2.1367      0.00000
     51      -2.0634      0.00000
     52      -2.0461      0.00000
     53      -1.7215      0.00000
     54      -1.6974      0.00000
     55      -1.6365      0.00000
     56      -1.2297      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
 10.571  14.066   0.002  -0.001  -0.000  -0.009   0.008   0.000
 14.066  18.715   0.002  -0.002  -0.000  -0.012   0.010   0.000
  0.002   0.002  -4.652   0.017   0.000   9.092  -0.027  -0.000
 -0.001  -0.002   0.017  -4.656  -0.000  -0.027   9.099   0.000
 -0.000  -0.000   0.000  -0.000  -4.637  -0.000   0.000   9.069
 -0.009  -0.012   9.092  -0.027  -0.000 -19.924   0.040   0.000
  0.008   0.010  -0.027   9.099   0.000   0.040 -19.935  -0.000
  0.000   0.000  -0.000   0.000   9.069   0.000  -0.000 -19.891
 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      0.9804: real time      0.9879
    FORLOC:  cpu time      0.1019: real time      0.1023
    FORNL :  cpu time      1.1398: real time      1.1491
    STRESS:  cpu time      5.6382: real time      5.6773
    FORCOR:  cpu time      0.7057: real time      0.7098
    FORHAR:  cpu time      0.2596: real time      0.2608
    MIXING:  cpu time      0.0363: real time      0.0365
    OFIELD:  cpu time      0.0003: real time      0.0005

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

         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      0.0731: real time      0.0736

  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 59152.49264 59498.66680-58332.93570     0.00000  -314.75319    -0.00000
  E(xc)    -312.59314  -307.34405  -306.15605     0.00000    -5.64770     0.00000
  Local  ************************116862.25708     0.00000  1331.10904    -0.00000
  n-local  -109.95375  -129.39395  -134.30936     0.06906    21.73502    -0.05769
  augment     4.27139     4.28888     4.22947     0.00000     0.02029    -0.00000
  Kinetic  1397.86790  1292.20724  1263.73248    -0.63107   118.97248     0.21870
  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      -0.04882     2.19596     1.64127     0.00000    -2.09858     0.00000
  in kB      -0.05707     2.56720     1.91873     0.00000    -2.45336     0.00000
  external pressure =        1.48 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
 -----------------------------------------------------------------------------------------------
   -.868E-15 0.915E+02 -.789E+03   -.658E-14 -.946E+02 0.793E+03   -.484E-21 0.288E+01 -.253E+01   0.133E-13 -.958E-05 -.345E-03
   0.432E-13 0.897E+02 0.497E+03   0.171E-14 -.931E+02 -.492E+03   0.911E-19 0.313E+01 -.366E+01   -.163E-13 -.133E-02 -.494E-02
   0.400E-13 0.900E+02 -.364E+03   -.185E-14 -.933E+02 0.368E+03   -.991E-19 0.353E+01 -.369E+01   0.136E-13 0.115E-04 -.341E-03
   0.820E-15 0.900E+02 0.676E+02   -.318E-14 -.933E+02 -.633E+02   -.141E-17 0.354E+01 -.369E+01   -.382E-14 0.314E-03 -.311E-04
   -.686E-15 0.900E+02 -.364E+03   0.264E-14 -.933E+02 0.368E+03   -.376E-18 0.353E+01 -.369E+01   0.187E-13 0.115E-04 -.341E-03
   -.612E-15 0.897E+02 0.497E+03   -.422E-14 -.931E+02 -.492E+03   -.990E-19 0.313E+01 -.366E+01   -.918E-14 -.133E-02 -.494E-02
   0.429E-13 0.900E+02 0.676E+02   -.100E-14 -.933E+02 -.633E+02   -.161E-17 0.354E+01 -.369E+01   -.737E-14 0.314E-03 -.311E-04
   0.388E-13 0.915E+02 -.789E+03   -.516E-14 -.946E+02 0.793E+03   0.790E-18 0.288E+01 -.253E+01   0.538E-14 -.958E-05 -.345E-03
   0.201E-15 0.220E+02 -.105E+02   0.426E-15 -.257E+02 0.145E+02   -.663E-19 0.401E+01 -.441E+01   -.647E-15 -.147E-04 -.109E-04
   -.277E-15 0.220E+02 0.972E+02   -.139E-14 -.257E+02 -.931E+02   -.600E-21 0.402E+01 -.441E+01   -.541E-15 -.723E-03 0.289E-03
   0.658E-14 0.220E+02 -.118E+03   -.521E-15 -.257E+02 0.122E+03   0.900E-19 0.401E+01 -.441E+01   0.157E-14 -.282E-06 -.938E-04
   0.145E-15 0.220E+02 -.118E+03   0.411E-16 -.257E+02 0.122E+03   0.997E-19 0.401E+01 -.441E+01   0.257E-14 -.282E-06 -.938E-04
   0.841E-14 0.283E+02 -.224E+03   -.337E-15 -.318E+02 0.228E+03   -.269E-19 0.397E+01 -.439E+01   0.426E-15 0.352E-05 -.847E-04
   0.736E-14 0.220E+02 0.972E+02   -.295E-15 -.257E+02 -.931E+02   0.513E-19 0.402E+01 -.441E+01   -.157E-14 -.723E-03 0.289E-03
   0.357E-15 0.283E+02 -.224E+03   -.178E-15 -.318E+02 0.228E+03   0.173E-19 0.397E+01 -.439E+01   0.140E-14 0.352E-05 -.847E-04
   0.601E-14 0.220E+02 -.105E+02   -.149E-14 -.257E+02 0.145E+02   -.684E-19 0.401E+01 -.441E+01   -.769E-15 -.147E-04 -.109E-04
   0.684E-13 -.927E+02 -.779E+02   0.925E-14 0.119E+03 0.487E+02   0.263E-17 -.257E+02 0.299E+02   -.118E-13 0.234E-04 -.364E-03
   0.670E-13 -.927E+02 0.461E+03   0.137E-13 0.119E+03 -.490E+03   0.124E-17 -.257E+02 0.299E+02   -.370E-13 0.508E-03 0.656E-03
   -.423E-14 -.927E+02 -.616E+03   0.565E-14 0.119E+03 0.586E+03   -.745E-18 -.255E+02 0.302E+02   0.568E-14 -.188E-04 -.452E-03
   -.231E-14 -.927E+02 0.461E+03   -.611E-14 0.119E+03 -.490E+03   0.461E-19 -.257E+02 0.299E+02   -.267E-13 0.508E-03 0.656E-03
   0.755E-13 -.985E+02 0.989E+03   0.804E-14 0.126E+03 -.102E+04   -.310E-18 -.264E+02 0.320E+02   -.348E-13 0.170E-01 -.110E-01
   -.304E-14 -.985E+02 0.989E+03   0.390E-16 0.126E+03 -.102E+04   0.390E-18 -.264E+02 0.320E+02   -.237E-13 0.170E-01 -.110E-01
   -.240E-14 -.927E+02 -.779E+02   0.290E-14 0.119E+03 0.487E+02   0.196E-17 -.257E+02 0.299E+02   -.587E-14 0.234E-04 -.364E-03
   0.708E-13 -.927E+02 -.616E+03   0.313E-14 0.119E+03 0.586E+03   0.532E-18 -.255E+02 0.302E+02   -.868E-14 -.188E-04 -.452E-03
 -----------------------------------------------------------------------------------------------
   0.462E-12 0.158E+03 -.173E+03   0.152E-13 0.853E-13 -.341E-12   0.313E-17 -.148E+03 0.182E+03   -.126E-12 0.315E-01 -.335E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -29.16511     32.67066        -0.000000     -0.623674      0.641811
      2.00932    -17.49369     23.16766        -0.000000     -0.723432      0.840988
      2.00932    -23.14924     29.50299         0.000000     -0.155943      0.268442
      0.00000    -23.50956     26.33533        -0.000000     -0.155352      0.270328
      0.00000    -26.33734     29.50299         0.000000     -0.155943      0.268442
      0.00000    -20.68178     23.16766        -0.000000     -0.723432      0.840988
      2.00932    -20.32147     26.33533        -0.000000     -0.155352      0.270328
      2.00932    -25.97702     32.67066         0.000000     -0.623674      0.641811
      0.00000    -24.23706     27.15027        -0.000000     -0.050757     -0.701970
      0.00000    -21.40928     23.98261         0.000000     -0.066426     -0.708483
      2.00932    -23.87674     30.31793         0.000000     -0.048322     -0.702008
      0.00000    -27.06483     30.31793        -0.000000     -0.048322     -0.702008
      2.00932    -26.70452     33.48560        -0.000000      0.083542     -0.680063
      2.00932    -18.22119     23.98261         0.000000     -0.066426     -0.708483
      0.00000    -29.89261     33.48560        -0.000000      0.083542     -0.680063
      2.00932    -21.04897     27.15027         0.000000     -0.050757     -0.701970
      2.00932    -22.37679     28.63770         0.000000      0.205327      0.433073
      2.00932    -19.54902     25.47003        -0.000000      0.204919      0.436706
      0.00000    -28.39266     31.80536         0.000000      0.428637      0.278314
      0.00000    -22.73711     25.47003        -0.000000      0.204919      0.436706
      2.00932    -16.72124     22.30237         0.000000      0.901481     -0.377139
      0.00000    -19.90933     22.30237         0.000000      0.901481     -0.377139
      0.00000    -25.56488     28.63770        -0.000000      0.205327      0.433073
      2.00932    -25.20457     31.80536         0.000000      0.428637      0.278314
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      9.448194      8.435540


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.34334087 eV

  energy  without entropy=     -158.34334087  energy(sigma->0) =     -158.34334087
 


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


    POTLOK:  cpu time      0.6583: real time      0.6623


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


 writing wavefunctions
     LOOP+:  cpu time    238.5600: real time    240.4020
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.406742;   80.000000 electrons
         Band energy:-0.105192E+04;  BLOECHL correction:   -0.004460

 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):      279.137
                            User time (sec):      247.672
                          System time (sec):       31.465
                         Elapsed time (sec):      281.839
  
                   Maximum memory used (kb):      630728.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       196396
                          Major page faults:          129
                 Voluntary context switches:         1497
