 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:19:46
 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  0.604-  15 1.09  19 1.16
   2  0.500  0.500  0.437-  14 1.09  21 1.16
   3  0.500  0.500  0.549-  11 1.09  17 1.16
   4  0.000  0.000  0.493-   9 1.09  20 1.16
   5  0.000  0.000  0.549-  12 1.09  23 1.16
   6  0.000  0.000  0.437-  10 1.09  22 1.16
   7  0.500  0.500  0.493-  16 1.09  18 1.16
   8  0.500  0.500  0.604-  13 1.09  24 1.16
   9  0.000  0.000  0.507-   4 1.09
  10  0.000  0.000  0.451-   6 1.09
  11  0.500  0.500  0.563-   3 1.09
  12  0.000  0.000  0.563-   5 1.09
  13  0.500  0.500  0.619-   8 1.09
  14  0.500  0.500  0.451-   2 1.09
  15  0.000  0.000  0.619-   1 1.09
  16  0.500  0.500  0.507-   7 1.09
  17  0.500  0.500  0.533-   3 1.16
  18  0.500  0.500  0.478-   7 1.16
  19  0.000  0.000  0.589-   1 1.16
  20  0.000  0.000  0.478-   4 1.16
  21  0.500  0.500  0.422-   2 1.16
  22  0.000  0.000  0.422-   6 1.16
  23  0.000  0.000  0.533-   5 1.16
  24  0.500  0.500  0.589-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     8.9798644977
 COS(beta)  =    -0.0529120150
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -2.7778502335,   0.0000000000,  52.4258802369)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :     728.9496

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

  length of vectors
     3.768457384  3.768457384 52.499422573     0.271178030  0.271178030  0.019074549

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

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019074549     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.019074549

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

 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
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18429
   dimension x,y,z NGX =    60 NGY =   48 NGZ =  750
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 1500
   support grid    NGXF=   120 NGYF=   96 NGZF= 1500
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 32.70 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 11.64186.57*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -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.               =      60.75       409.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.622103  1.175604  5.265620  0.387012
  Thomas-Fermi vector in A             =   1.681841
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           16
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


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

  length of vectors
     5.846349083  4.756604528 76.269771570     0.248841019  0.210234001  0.019074549


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000 -0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.60418591
   0.50000000  0.50000000  0.43716471
   0.50000000  0.50000000  0.54851218
   0.00000000  0.00000000  0.49283844
   0.00000000  0.00000000  0.54851218
   0.00000000  0.00000000  0.43716471
   0.50000000  0.50000000  0.49283844
   0.50000000  0.50000000  0.60418591
   0.00000000  0.00000000  0.50716156
   0.00000000  0.00000000  0.45148782
   0.50000000  0.50000000  0.56283529
   0.00000000  0.00000000  0.56283529
   0.50000000  0.50000000  0.61850903
   0.50000000  0.50000000  0.45148782
   0.00000000  0.00000000  0.61850903
   0.50000000  0.50000000  0.50716156
   0.50000000  0.50000000  0.53330402
   0.50000000  0.50000000  0.47763028
   0.00000000  0.00000000  0.58897775
   0.00000000  0.00000000  0.47763028
   0.50000000  0.50000000  0.42195655
   0.00000000  0.00000000  0.42195655
   0.00000000  0.00000000  0.53330402
   0.50000000  0.50000000  0.58897775
 
 position of ions in cartesian coordinates  (Angst):
 -33.46887368  0.00000000 31.67497820
 -21.29356087  2.37830226 22.91874455
 -27.46165305  2.37830226 28.75623365
 -27.30078150  0.00000000 25.83748910
 -30.38482759  0.00000000 28.75623365
 -24.21673541  0.00000000 22.91874455
 -24.37760696  2.37830226 25.83748910
 -30.54569914  2.37830226 31.67497820
 -28.09421048  0.00000000 26.58839114
 -25.01016439  0.00000000 23.66964659
 -28.25508203  2.37830226 29.50713569
 -31.17825657  0.00000000 29.50713569
 -31.33912812  2.37830226 32.42588024
 -22.08698985  2.37830226 23.66964659
 -34.26230266  0.00000000 32.42588024
 -25.17103594  2.37830226 26.58839114
 -26.61919726  2.37830226 27.95893258
 -23.53515117  2.37830226 25.04018803
 -32.62641789  0.00000000 30.87767713
 -26.45832571  0.00000000 25.04018803
 -20.45110508  2.37830226 22.12144348
 -23.37427962  0.00000000 22.12144348
 -29.54237180  0.00000000 27.95893258
 -29.70324335  2.37830226 30.87767713
 


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


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

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

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


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

   base      :      30000. kBytes
   nonl-proj :      47241. kBytes
   fftplans  :      53992. kBytes
   grid      :      95413. kBytes
   one-center:         18. kBytes
   wavefun   :      45182. kBytes
 
     INWAV:  cpu time      1.9612: real time      2.0200
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =373
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 248791 points

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


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


 Maximum index for augmentation-charges         1448 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0022: real time      0.0022


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




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


    POTLOK:  cpu time      0.7960: real time      0.8005
    SETDIJ:  cpu time      0.0037: real time      0.0041
     EDDAV:  cpu time     11.2854: real time     11.3753
 BZINTS: Fermi energy:   -5.433004;   80.000000 electrons
         Band energy:-0.105586E+04;  BLOECHL correction:   -0.010445
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      1.2548: real time      1.2625
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     13.3786: real time     13.4812

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1570559E+03  (-0.1529581E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210628 magnetization 

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

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


 Broyden mixing:
  rms(total) = 0.75375E-03    rms(broyden)= 0.75375E-03
  rms(prec ) = 0.79335E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.49040361
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.84803484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46313387
  PAW double counting   =      7187.96760082    -7204.49956171
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.85729849
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05591433 eV

  energy without entropy =     -157.05591433  energy(sigma->0) =     -157.05591433


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




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


    POTLOK:  cpu time      0.7837: real time      0.7886
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time     11.9388: real time     12.0308
 BZINTS: Fermi energy:   -5.432559;   80.000000 electrons
         Band energy:-0.105584E+04;  BLOECHL correction:   -0.010557
       DOS:  cpu time      0.0061: real time      0.0062
    CHARGE:  cpu time      1.2460: real time      1.2543
    MIXING:  cpu time      0.0279: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time     14.0125: real time     14.1180

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1196035E-03  (-0.1962755E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3209557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.068004      0.000000     -1.010761 electrons x Angstroem
 Tr[quadrupol]      -533.083415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204977 eV
 added-field ion interaction         16.151393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56950E-03    rms(broyden)= 0.56950E-03
  rms(prec ) = 0.69198E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  0.6101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.49105044
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.86313525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46357886
  PAW double counting   =      7187.99419811    -7204.52618669
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84338179
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05603393 eV

  energy without entropy =     -157.05603393  energy(sigma->0) =     -157.05603393


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




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


    POTLOK:  cpu time      0.7732: real time      0.7781
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      8.9659: real time      9.0437
 BZINTS: Fermi energy:   -5.433340;   80.000000 electrons
         Band energy:-0.105586E+04;  BLOECHL correction:   -0.010373
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      1.2314: real time      1.2391
    MIXING:  cpu time      0.0333: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time     11.0206: real time     11.1111

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.2051506E-03  (-0.1479788E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3211931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067930      0.000000     -1.010690 electrons x Angstroem
 Tr[quadrupol]      -533.082810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204948 eV
 added-field ion interaction         16.150265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81656E-03    rms(broyden)= 0.81656E-03
  rms(prec ) = 0.10003E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4480
  0.6733  0.2227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.48995083
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.84796702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46293394
  PAW double counting   =      7187.95034715    -7204.48227648
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.85665960
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05582878 eV

  energy without entropy =     -157.05582878  energy(sigma->0) =     -157.05582878


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




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


    POTLOK:  cpu time      0.7687: real time      0.7737
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      8.7719: real time      8.8409
 BZINTS: Fermi energy:   -5.432814;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010486
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      1.2309: real time      1.2398
    MIXING:  cpu time      0.0285: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time     10.8172: real time     10.9003

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.1244782E-03  (-0.5808461E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067967      0.000000     -1.010725 electrons x Angstroem
 Tr[quadrupol]      -533.083079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204962 eV
 added-field ion interaction         16.150826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19531E-03    rms(broyden)= 0.19530E-03
  rms(prec ) = 0.19897E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8692
  1.3031  1.0897  0.2149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.49049747
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.85762826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46333191
  PAW double counting   =      7187.97327677    -7204.50524275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84803080
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05595326 eV

  energy without entropy =     -157.05595326  energy(sigma->0) =     -157.05595326


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




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


    POTLOK:  cpu time      0.7646: real time      0.7694
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      8.8594: real time      8.9276
 BZINTS: Fermi energy:   -5.432762;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010481
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      1.2278: real time      1.2358
    MIXING:  cpu time      0.0307: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time     10.9001: real time     10.9813

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.8789523E-05  (-0.1384577E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067946      0.000000     -1.010705 electrons x Angstroem
 Tr[quadrupol]      -533.082800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204954 eV
 added-field ion interaction         16.150510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12561E-03    rms(broyden)= 0.12561E-03
  rms(prec ) = 0.13021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8817
  1.8742  0.2145  0.7190  0.7190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.49018934
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.85771884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46336228
  PAW double counting   =      7187.96869158    -7204.50064778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84766345
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05594447 eV

  energy without entropy =     -157.05594447  energy(sigma->0) =     -157.05594447


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




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


    POTLOK:  cpu time      0.7662: real time      0.7712
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      8.9897: real time      9.0628
 BZINTS: Fermi energy:   -5.432744;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010484
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      1.2290: real time      1.2371
    MIXING:  cpu time      0.0288: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     11.0328: real time     11.1192

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.3136418E-05  (-0.1598589E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067942      0.000000     -1.010702 electrons x Angstroem
 Tr[quadrupol]      -533.082730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204953 eV
 added-field ion interaction         16.150452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95537E-04    rms(broyden)= 0.95536E-04
  rms(prec ) = 0.99225E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8865
  1.9219  0.2141  0.8344  0.7311  0.7311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.49013280
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.85832167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46335819
  PAW double counting   =      7187.96870321    -7204.50066001
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84700253
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05594760 eV

  energy without entropy =     -157.05594760  energy(sigma->0) =     -157.05594760


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




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


    POTLOK:  cpu time      0.7658: real time      0.7704
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      8.3297: real time      8.4055
 BZINTS: Fermi energy:   -5.432747;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010484
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      1.2247: real time      1.2323
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time     10.3677: real time     10.4558

 eigenvalue-minimisations  :   736
 total energy-change (2. order) : 0.1343793E-05  (-0.1120669E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067938      0.000000     -1.010697 electrons x Angstroem
 Tr[quadrupol]      -533.082661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204951 eV
 added-field ion interaction         16.150385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54184E-04    rms(broyden)= 0.54183E-04
  rms(prec ) = 0.57229E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9271
  1.7826  0.2141  0.9598  0.9598  0.8233  0.8233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.49006796
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.85841148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46334860
  PAW double counting   =      7187.96535267    -7204.49731448
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84683192
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05594626 eV

  energy without entropy =     -157.05594626  energy(sigma->0) =     -157.05594626


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




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


    POTLOK:  cpu time      0.7650: real time      0.7700
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      9.1339: real time      9.2068
 BZINTS: Fermi energy:   -5.432744;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010483
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      1.2330: real time      1.2414
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     11.1810: real time     11.2675

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.1173066E-05  (-0.7109775E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067931      0.000000     -1.010691 electrons x Angstroem
 Tr[quadrupol]      -533.082555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204949 eV
 added-field ion interaction         16.150289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29331E-04    rms(broyden)= 0.29330E-04
  rms(prec ) = 0.32689E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1341
  2.1237  2.1237  0.2141  0.9104  0.9104  0.8283  0.8283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.48997439
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.85849639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46335091
  PAW double counting   =      7187.96574917    -7204.49770902
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84665655
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05594509 eV

  energy without entropy =     -157.05594509  energy(sigma->0) =     -157.05594509


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




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


    POTLOK:  cpu time      0.7674: real time      0.7723
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time      8.0464: real time      8.1085
 BZINTS: Fermi energy:   -5.432726;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010483
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      1.2258: real time      1.2334
    MIXING:  cpu time      0.0312: real time      0.0314
    --------------------------------------------
      LOOP:  cpu time     10.0871: real time     10.1619

 eigenvalue-minimisations  :   688
 total energy-change (2. order) : 0.2023540E-05  (-0.1840360E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067914      0.000000     -1.010675 electrons x Angstroem
 Tr[quadrupol]      -533.082252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204942 eV
 added-field ion interaction         16.150018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32825E-04    rms(broyden)= 0.32825E-04
  rms(prec ) = 0.34506E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0612
  2.0754  2.0754  0.9849  0.9849  0.2141  0.7560  0.7560  0.6428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.48971041
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.85884260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46335371
  PAW double counting   =      7187.96233181    -7204.49429082
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84604798
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05594306 eV

  energy without entropy =     -157.05594306  energy(sigma->0) =     -157.05594306


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




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


    POTLOK:  cpu time      0.7662: real time      0.7709
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time      8.6520: real time      8.7206
 BZINTS: Fermi energy:   -5.432720;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010483
       DOS:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      9.4346: real time      9.5080

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.4137319E-06  (-0.6595419E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3210470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067910      0.000000     -1.010672 electrons x Angstroem
 Tr[quadrupol]      -533.082195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204941 eV
 added-field ion interaction         16.149972 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.48966499
  Ewald energy   TEWEN  =     53743.70771695
  -Hartree energ DENC   =    -56541.85882220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46335557
  PAW double counting   =      7187.96160494    -7204.49356529
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1055.84602307
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05594265 eV

  energy without entropy =     -157.05594265  energy(sigma->0) =     -157.05594265


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




 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 -63.9515       2 -57.2169       3 -61.6092       4 -59.3750       5 -61.6092
       6 -57.2169       7 -59.3750       8 -63.9515       9 -43.5805      10 -41.3462
      11 -45.8148      12 -45.8148      13 -48.1924      14 -41.3462      15 -48.1924
      16 -43.5805      17 -75.1901      18 -72.9570      19 -77.4337      20 -72.9570
      21 -70.7901      22 -70.7901      23 -75.1901      24 -77.4337
 
 
 
 E-fermi :  -5.4327     XC(G=0):  -1.9856     alpha+bet : -0.9789

 Fermi energy:        -5.4327203346

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6381      2.00000
      2     -26.5075      2.00000
      3     -24.3855      2.00000
      4     -24.2549      2.00000
      5     -22.1517      2.00000
      6     -22.0211      2.00000
      7     -19.9725      2.00000
      8     -19.8529      2.00000
      9     -18.3756      2.00000
     10     -18.3703      2.00000
     11     -16.3169      2.00000
     12     -16.2205      2.00000
     13     -14.0901      2.00000
     14     -13.9956      2.00000
     15     -12.9051      2.00000
     16     -12.8669      2.00000
     17     -12.6324      2.00000
     18     -12.6260      2.00000
     19     -12.3119      2.00000
     20     -12.2011      2.00000
     21     -11.8503      2.00000
     22     -11.7429      2.00000
     23     -10.6590      2.00000
     24     -10.5985      2.00000
     25     -10.3622      2.00000
     26     -10.3441      2.00000
     27     -10.0481      2.00000
     28      -9.9404      2.00000
     29      -8.4266      2.00000
     30      -8.3648      2.00000
     31      -8.1327      2.00000
     32      -8.1057      2.00000
     33      -7.8133      2.00000
     34      -7.7070      2.00000
     35      -6.1244      2.00000
     36      -6.0705      2.00000
     37      -5.8892      2.00000
     38      -5.6157      2.00000
     39      -5.5831      2.00000
     40      -5.5357      2.00000
     41      -5.4475      1.53416
     42      -4.9462      0.00000
     43      -4.9112      0.00000
     44      -4.7583      0.00000
     45      -4.6996      0.00000
     46      -4.3736      0.00000
     47      -4.1673      0.00000
     48      -3.8971      0.00000
     49      -3.2463      0.00000
     50      -2.9035      0.00000
     51      -2.6622      0.00000
     52      -2.5303      0.00000
     53      -2.3893      0.00000
     54      -2.2271      0.00000
     55      -1.7800      0.00000
     56      -1.4267      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.6257      2.00000
      2     -26.5200      2.00000
      3     -24.3732      2.00000
      4     -24.2675      2.00000
      5     -22.1393      2.00000
      6     -22.0337      2.00000
      7     -19.9612      2.00000
      8     -19.8645      2.00000
      9     -18.3755      2.00000
     10     -18.3711      2.00000
     11     -16.3082      2.00000
     12     -16.2300      2.00000
     13     -14.0830      2.00000
     14     -14.0059      2.00000
     15     -12.9019      2.00000
     16     -12.8100      2.00000
     17     -12.6790      2.00000
     18     -12.5776      2.00000
     19     -12.3252      2.00000
     20     -12.2727      2.00000
     21     -11.8415      2.00000
     22     -11.7539      2.00000
     23     -10.6399      2.00000
     24     -10.5424      2.00000
     25     -10.3961      2.00000
     26     -10.3099      2.00000
     27     -10.0746      2.00000
     28     -10.0113      2.00000
     29      -8.4087      2.00000
     30      -8.3088      2.00000
     31      -8.1683      2.00000
     32      -8.0721      2.00000
     33      -7.8398      2.00000
     34      -7.7779      2.00000
     35      -6.1070      2.00000
     36      -6.0171      2.00000
     37      -5.9154      2.00000
     38      -5.5753      2.00000
     39      -5.5380      2.00000
     40      -5.5143      2.00000
     41      -5.4859      1.24779
     42      -4.8671      0.00000
     43      -4.7703      0.00000
     44      -4.6740      0.00000
     45      -4.5433      0.00000
     46      -4.2061      0.00000
     47      -4.1968      0.00000
     48      -3.7469      0.00000
     49      -3.2003      0.00000
     50      -3.1221      0.00000
     51      -2.6016      0.00000
     52      -2.4392      0.00000
     53      -2.2687      0.00000
     54      -2.2152      0.00000
     55      -2.1309      0.00000
     56      -1.9008      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.5932      2.00000
      2     -26.5528      2.00000
      3     -24.3408      2.00000
      4     -24.3004      2.00000
      5     -22.1069      2.00000
      6     -22.0665      2.00000
      7     -19.9316      2.00000
      8     -19.8946      2.00000
      9     -18.3748      2.00000
     10     -18.3730      2.00000
     11     -16.2848      2.00000
     12     -16.2548      2.00000
     13     -14.0621      2.00000
     14     -14.0323      2.00000
     15     -12.8642      2.00000
     16     -12.7781      2.00000
     17     -12.6553      2.00000
     18     -12.4748      2.00000
     19     -12.4508      2.00000
     20     -12.3792      2.00000
     21     -11.8165      2.00000
     22     -11.7827      2.00000
     23     -10.5776      2.00000
     24     -10.4825      2.00000
     25     -10.3897      2.00000
     26     -10.2295      2.00000
     27     -10.1876      2.00000
     28     -10.1419      2.00000
     29      -8.3495      2.00000
     30      -8.2562      2.00000
     31      -8.1561      2.00000
     32      -7.9933      2.00000
     33      -7.9542      2.00000
     34      -7.9069      2.00000
     35      -6.0559      2.00000
     36      -5.9820      2.00000
     37      -5.8721      2.00000
     38      -5.6807      2.00000
     39      -5.5584      2.00000
     40      -5.5447      2.00000
     41      -5.1571     -0.06267
     42      -4.8754      0.00000
     43      -4.4816      0.00000
     44      -4.2999      0.00000
     45      -4.2446      0.00000
     46      -4.1591      0.00000
     47      -3.7304      0.00000
     48      -3.7201      0.00000
     49      -3.3613      0.00000
     50      -3.3269      0.00000
     51      -2.9447      0.00000
     52      -2.7851      0.00000
     53      -2.6297      0.00000
     54      -2.3997      0.00000
     55      -2.2789      0.00000
     56      -2.2204      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6241      2.00000
      2     -26.5183      2.00000
      3     -24.3716      2.00000
      4     -24.2659      2.00000
      5     -22.1377      2.00000
      6     -22.0320      2.00000
      7     -19.9600      2.00000
      8     -19.8631      2.00000
      9     -18.3697      2.00000
     10     -18.3660      2.00000
     11     -16.3073      2.00000
     12     -16.2287      2.00000
     13     -14.0813      2.00000
     14     -14.0053      2.00000
     15     -12.9603      2.00000
     16     -12.7713      2.00000
     17     -12.6895      2.00000
     18     -12.6010      2.00000
     19     -12.3769      2.00000
     20     -12.2553      2.00000
     21     -11.8409      2.00000
     22     -11.7543      2.00000
     23     -10.6677      2.00000
     24     -10.5286      2.00000
     25     -10.4041      2.00000
     26     -10.3284      2.00000
     27     -10.1175      2.00000
     28      -9.9957      2.00000
     29      -8.4366      2.00000
     30      -8.2941      2.00000
     31      -8.1754      2.00000
     32      -8.0921      2.00000
     33      -7.8824      2.00000
     34      -7.7628      2.00000
     35      -6.1493      2.00000
     36      -5.9956      2.00000
     37      -5.9240      2.00000
     38      -5.6159      2.00000
     39      -5.5747      2.00000
     40      -5.4533      2.00000
     41      -5.4488      0.84774
     42      -4.8037      0.00000
     43      -4.7709      0.00000
     44      -4.6811      0.00000
     45      -4.4999      0.00000
     46      -4.3442      0.00000
     47      -4.1104      0.00000
     48      -3.6275      0.00000
     49      -2.9815      0.00000
     50      -2.8945      0.00000
     51      -2.5908      0.00000
     52      -2.4958      0.00000
     53      -2.2076      0.00000
     54      -2.1458      0.00000
     55      -1.9434      0.00000
     56      -1.2505      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.6139      2.00000
      2     -26.5283      2.00000
      3     -24.3615      2.00000
      4     -24.2760      2.00000
      5     -22.1277      2.00000
      6     -22.0421      2.00000
      7     -19.9508      2.00000
      8     -19.8724      2.00000
      9     -18.3712      2.00000
     10     -18.3679      2.00000
     11     -16.3001      2.00000
     12     -16.2362      2.00000
     13     -14.0754      2.00000
     14     -14.0128      2.00000
     15     -12.9363      2.00000
     16     -12.8023      2.00000
     17     -12.7382      2.00000
     18     -12.5006      2.00000
     19     -12.4602      2.00000
     20     -12.2203      2.00000
     21     -11.8331      2.00000
     22     -11.7619      2.00000
     23     -10.6704      2.00000
     24     -10.5088      2.00000
     25     -10.4449      2.00000
     26     -10.2520      2.00000
     27     -10.2109      2.00000
     28      -9.9590      2.00000
     29      -8.4408      2.00000
     30      -8.2722      2.00000
     31      -8.2165      2.00000
     32      -8.0166      2.00000
     33      -7.9771      2.00000
     34      -7.7252      2.00000
     35      -6.1714      2.00000
     36      -5.9732      2.00000
     37      -5.9195      2.00000
     38      -5.6389      2.00000
     39      -5.5609      2.00000
     40      -5.4504      1.99699
     41      -5.3585     -0.07614
     42      -4.7882      0.00000
     43      -4.7597      0.00000
     44      -4.5048      0.00000
     45      -4.4086      0.00000
     46      -4.3203      0.00000
     47      -3.9395      0.00000
     48      -3.4729      0.00000
     49      -3.0603      0.00000
     50      -2.8631      0.00000
     51      -2.6285      0.00000
     52      -2.3567      0.00000
     53      -2.2379      0.00000
     54      -2.0303      0.00000
     55      -1.9903      0.00000
     56      -1.8658      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.5874      2.00000
      2     -26.5547      2.00000
      3     -24.3351      2.00000
      4     -24.3024      2.00000
      5     -22.1013      2.00000
      6     -22.0686      2.00000
      7     -19.9267      2.00000
      8     -19.8968      2.00000
      9     -18.3729      2.00000
     10     -18.3715      2.00000
     11     -16.2807      2.00000
     12     -16.2562      2.00000
     13     -14.0578      2.00000
     14     -14.0332      2.00000
     15     -12.9057      2.00000
     16     -12.8369      2.00000
     17     -12.7359      2.00000
     18     -12.5971      2.00000
     19     -12.3477      2.00000
     20     -12.2403      2.00000
     21     -11.8114      2.00000
     22     -11.7836      2.00000
     23     -10.6406      2.00000
     24     -10.5490      2.00000
     25     -10.4353      2.00000
     26     -10.3314      2.00000
     27     -10.1067      2.00000
     28      -9.9894      2.00000
     29      -8.4119      2.00000
     30      -8.3206      2.00000
     31      -8.1992      2.00000
     32      -8.0977      2.00000
     33      -7.8721      2.00000
     34      -7.7553      2.00000
     35      -6.1572      2.00000
     36      -6.0773      2.00000
     37      -5.7915      2.00000
     38      -5.6933      2.00000
     39      -5.5231      2.00000
     40      -5.4751      2.08874
     41      -5.1305     -0.03325
     42      -4.8813      0.00000
     43      -4.6280      0.00000
     44      -4.5011      0.00000
     45      -3.9863      0.00000
     46      -3.9459      0.00000
     47      -3.4944      0.00000
     48      -3.4467      0.00000
     49      -3.0954      0.00000
     50      -3.0433      0.00000
     51      -2.6870      0.00000
     52      -2.6170      0.00000
     53      -2.4359      0.00000
     54      -2.4097      0.00000
     55      -2.2726      0.00000
     56      -2.1577      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5888      2.00000
      2     -26.5483      2.00000
      3     -24.3366      2.00000
      4     -24.2961      2.00000
      5     -22.1027      2.00000
      6     -22.0623      2.00000
      7     -19.9282      2.00000
      8     -19.8912      2.00000
      9     -18.3602      2.00000
     10     -18.3591      2.00000
     11     -16.2822      2.00000
     12     -16.2518      2.00000
     13     -14.0584      2.00000
     14     -14.0297      2.00000
     15     -12.9419      2.00000
     16     -12.8263      2.00000
     17     -12.6452      2.00000
     18     -12.5209      2.00000
     19     -12.5092      2.00000
     20     -12.3878      2.00000
     21     -11.8155      2.00000
     22     -11.7827      2.00000
     23     -10.6180      2.00000
     24     -10.5093      2.00000
     25     -10.4041      2.00000
     26     -10.2629      2.00000
     27     -10.2611      2.00000
     28     -10.1289      2.00000
     29      -8.3888      2.00000
     30      -8.2815      2.00000
     31      -8.1694      2.00000
     32      -8.0281      2.00000
     33      -8.0276      2.00000
     34      -7.8969      2.00000
     35      -6.1166      2.00000
     36      -6.0189      2.00000
     37      -5.8792      2.00000
     38      -5.7520      2.00000
     39      -5.5468      2.00000
     40      -5.4980      2.00000
     41      -5.0825     -0.02973
     42      -4.7344      0.00000
     43      -4.6641      0.00000
     44      -4.6025      0.00000
     45      -3.9721      0.00000
     46      -3.8775      0.00000
     47      -3.3437      0.00000
     48      -3.1519      0.00000
     49      -2.8851      0.00000
     50      -2.5537      0.00000
     51      -2.5338      0.00000
     52      -2.4412      0.00000
     53      -2.3158      0.00000
     54      -2.2534      0.00000
     55      -2.1821      0.00000
     56      -2.1179      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.5847      2.00000
      2     -26.5520      2.00000
      3     -24.3325      2.00000
      4     -24.2998      2.00000
      5     -22.0987      2.00000
      6     -22.0659      2.00000
      7     -19.9246      2.00000
      8     -19.8947      2.00000
      9     -18.3639      2.00000
     10     -18.3629      2.00000
     11     -16.2790      2.00000
     12     -16.2543      2.00000
     13     -14.0556      2.00000
     14     -14.0316      2.00000
     15     -12.9578      2.00000
     16     -12.8733      2.00000
     17     -12.7272      2.00000
     18     -12.6079      2.00000
     19     -12.3744      2.00000
     20     -12.2640      2.00000
     21     -11.8108      2.00000
     22     -11.7835      2.00000
     23     -10.6638      2.00000
     24     -10.5681      2.00000
     25     -10.4463      2.00000
     26     -10.3517      2.00000
     27     -10.1260      2.00000
     28     -10.0049      2.00000
     29      -8.4338      2.00000
     30      -8.3384      2.00000
     31      -8.2118      2.00000
     32      -8.1189      2.00000
     33      -7.8920      2.00000
     34      -7.7712      2.00000
     35      -6.1840      2.00000
     36      -6.0995      2.00000
     37      -5.8060      2.00000
     38      -5.7228      2.00000
     39      -5.5170      2.00000
     40      -5.4611      2.04981
     41      -5.1364     -0.01388
     42      -4.8745      0.00000
     43      -4.6326      0.00000
     44      -4.5573      0.00000
     45      -3.8320      0.00000
     46      -3.7029      0.00000
     47      -3.1769      0.00000
     48      -3.0856      0.00000
     49      -2.7501      0.00000
     50      -2.6224      0.00000
     51      -2.4542      0.00000
     52      -2.3771      0.00000
     53      -2.2588      0.00000
     54      -2.2153      0.00000
     55      -2.1350      0.00000
     56      -2.0187      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.5742      2.00000
      2     -26.5616      2.00000
      3     -24.3221      2.00000
      4     -24.3096      2.00000
      5     -22.0882      2.00000
      6     -22.0757      2.00000
      7     -19.9152      2.00000
      8     -19.9037      2.00000
      9     -18.3697      2.00000
     10     -18.3692      2.00000
     11     -16.2709      2.00000
     12     -16.2614      2.00000
     13     -14.0476      2.00000
     14     -14.0379      2.00000
     15     -12.9909      2.00000
     16     -12.9615      2.00000
     17     -12.7318      2.00000
     18     -12.6833      2.00000
     19     -12.2191      2.00000
     20     -12.1751      2.00000
     21     -11.7995      2.00000
     22     -11.7886      2.00000
     23     -10.7163      2.00000
     24     -10.6785      2.00000
     25     -10.4376      2.00000
     26     -10.4045      2.00000
     27      -9.9678      2.00000
     28      -9.9183      2.00000
     29      -8.4861      2.00000
     30      -8.4480      2.00000
     31      -8.2011      2.00000
     32      -8.1696      2.00000
     33      -7.7337      2.00000
     34      -7.6843      2.00000
     35      -6.2421      2.00000
     36      -6.2091      2.00000
     37      -5.7311      2.00000
     38      -5.7072      2.00000
     39      -5.4482      2.00000
     40      -5.4184      0.60263
     41      -5.1924      0.00000
     42      -5.0954      0.00000
     43      -4.5473      0.00000
     44      -4.5151      0.00000
     45      -3.4772      0.00000
     46      -3.1770      0.00000
     47      -3.0969      0.00000
     48      -2.7380      0.00000
     49      -2.6730      0.00000
     50      -2.6247      0.00000
     51      -2.3539      0.00000
     52      -2.3087      0.00000
     53      -2.2769      0.00000
     54      -2.0811      0.00000
     55      -1.9522      0.00000
     56      -1.8504      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
 10.577  14.073   0.000  -0.001   0.002  -0.000   0.007  -0.009
 14.073  18.725   0.000  -0.002   0.002  -0.000   0.009  -0.012
  0.000   0.000  -4.642  -0.000   0.000   9.079   0.000  -0.000
 -0.001  -0.002  -0.000  -4.658   0.017   0.000   9.104  -0.027
  0.002   0.002   0.000   0.017  -4.660  -0.000  -0.027   9.106
 -0.000  -0.000   9.079   0.000  -0.000 -19.910  -0.000   0.000
  0.007   0.009   0.000   9.104  -0.027  -0.000 -19.947   0.041
 -0.009  -0.012  -0.000  -0.027   9.106   0.000   0.041 -19.950
 total augmentation occupancy for first ion, spin component:           1
  8.642  -3.891   0.000  -0.798   0.876   0.000  -0.150   0.163
 -3.891   1.872   0.000   0.486  -0.540  -0.000   0.091  -0.098
  0.000   0.000   1.218   0.000   0.000   0.074   0.000   0.000
 -0.798   0.486   0.000   1.735  -0.544   0.000   0.156  -0.087
  0.876  -0.540   0.000  -0.544   1.804   0.000  -0.087   0.165
  0.000   0.000   0.074   0.000   0.000   0.004   0.000   0.000
 -0.150   0.091   0.000   0.156  -0.087   0.000   0.016  -0.013
  0.163  -0.098   0.000  -0.087   0.165   0.000  -0.013   0.018


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


    CHARGE:  cpu time      1.2177: real time      1.2291
    FORLOC:  cpu time      0.1218: real time      0.1223
    FORNL :  cpu time      1.2522: real time      1.2614
    STRESS:  cpu time      6.4197: real time      6.4667
    FORCOR:  cpu time      0.8414: real time      0.8459
    FORHAR:  cpu time      0.3136: real time      0.3153
    MIXING:  cpu time      0.0342: real time      0.0345
    OFIELD:  cpu time      0.0003: real time      0.0004

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.38938

 E6    (eV) :    -1.0323
 E8    (eV) :    -0.3571
 % E8        : 25.70
    FORVDW:  cpu time      0.0732: real time      0.0737

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    19.54463    19.54463    19.54463
  Ewald   55376.70368 54156.06630-55789.06691     0.00000     0.00000 -1195.67916
  Hartree 55736.86281 55402.00139-54597.02516     0.00000    -0.00000  -340.10126
  E(xc)    -306.47795  -312.45270  -307.19303     0.00000     0.00000    -5.74811
  Local  ************************109518.35692    -0.00000    -0.00000  1397.35888
  n-local  -133.26513  -109.73123  -130.76623    -0.37853    -0.31148    21.72221
  augment     4.30576     4.25439     4.24104     0.00000     0.00000     0.04345
  Kinetic  1272.75444  1396.58412  1284.23813     1.14569     1.40084   120.46151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.69249    -1.77523    -1.36883    -0.00000    -0.00000    -0.11549
  -------------------------------------------------------------------------------------
  Total       2.30064     0.30605     0.96055     0.00000     0.00000    -2.05797
  in kB       2.52832     0.33634     1.05561     0.00000     0.00000    -2.26163
  external pressure =        1.31 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.846349083  4.756604528 76.269771570     0.248841019  0.210234001  0.019074549


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 0.898E-13 -.733E+03   -.105E+03 0.141E-15 0.737E+03   0.303E+01 -.104E-18 -.233E+01   -.308E-04 0.123E-14 -.295E-03
   0.980E+02 0.136E-12 0.466E+03   -.102E+03 0.299E-14 -.461E+03   0.350E+01 0.510E-18 -.330E+01   -.241E-03 0.573E-15 -.643E-04
   0.981E+02 0.374E-12 -.340E+03   -.102E+03 0.303E-14 0.344E+03   0.385E+01 -.716E-18 -.333E+01   0.729E-05 0.519E-14 -.304E-04
   0.982E+02 -.278E-13 0.653E+02   -.102E+03 0.308E-15 -.612E+02   0.385E+01 -.399E-18 -.333E+01   0.228E-03 0.957E-14 -.423E-03
   0.981E+02 -.183E-12 -.340E+03   -.102E+03 0.397E-14 0.344E+03   0.385E+01 -.576E-18 -.333E+01   0.729E-05 -.395E-15 -.304E-04
   0.980E+02 -.509E-13 0.466E+03   -.102E+03 0.359E-14 -.461E+03   0.350E+01 0.461E-17 -.330E+01   -.241E-03 0.751E-14 -.643E-04
   0.982E+02 0.317E-12 0.653E+02   -.102E+03 0.654E-15 -.612E+02   0.385E+01 0.624E-20 -.333E+01   0.228E-03 -.519E-14 -.423E-03
   0.101E+03 0.326E-12 -.733E+03   -.105E+03 0.603E-15 0.737E+03   0.303E+01 0.545E-18 -.233E+01   -.308E-04 0.702E-14 -.295E-03
   0.240E+02 -.448E-14 -.940E+01   -.280E+02 0.364E-15 0.131E+02   0.437E+01 -.103E-18 -.405E+01   -.457E-04 0.183E-14 0.265E-04
   0.241E+02 -.177E-13 0.915E+02   -.281E+02 0.365E-15 -.878E+02   0.438E+01 -.132E-18 -.406E+01   0.285E-04 0.199E-14 -.104E-03
   0.239E+02 0.131E-12 -.111E+03   -.279E+02 0.387E-15 0.114E+03   0.438E+01 0.565E-20 -.405E+01   -.946E-07 0.132E-14 -.282E-04
   0.239E+02 -.687E-13 -.111E+03   -.279E+02 0.479E-15 0.114E+03   0.438E+01 -.172E-19 -.405E+01   -.946E-07 -.840E-16 -.282E-04
   0.318E+02 0.191E-12 -.207E+03   -.356E+02 0.178E-15 0.211E+03   0.433E+01 -.207E-18 -.405E+01   0.203E-05 0.810E-15 -.987E-04
   0.241E+02 0.342E-13 0.915E+02   -.281E+02 0.406E-15 -.878E+02   0.438E+01 0.213E-18 -.406E+01   0.285E-04 -.617E-15 -.104E-03
   0.318E+02 0.717E-13 -.207E+03   -.356E+02 0.226E-15 0.211E+03   0.433E+01 -.207E-18 -.405E+01   0.203E-05 -.361E-15 -.987E-04
   0.240E+02 0.986E-13 -.940E+01   -.280E+02 0.214E-15 0.131E+02   0.437E+01 -.670E-19 -.405E+01   -.457E-04 -.213E-15 0.265E-04
   -.101E+03 0.227E-12 -.749E+02   0.130E+03 -.127E-14 0.481E+02   -.280E+02 -.236E-17 0.278E+02   0.155E-04 0.387E-14 0.469E-04
   -.101E+03 0.185E-11 0.431E+03   0.130E+03 -.329E-14 -.458E+03   -.280E+02 -.466E-17 0.278E+02   0.270E-03 -.137E-13 -.666E-03
   -.102E+03 -.192E-12 -.577E+03   0.130E+03 -.388E-14 0.550E+03   -.280E+02 -.668E-17 0.280E+02   0.141E-04 0.355E-14 -.327E-03
   -.101E+03 0.224E-13 0.431E+03   0.130E+03 -.428E-14 -.458E+03   -.280E+02 -.538E-17 0.278E+02   0.270E-03 0.127E-13 -.666E-03
   -.109E+03 -.742E-13 0.919E+03   0.140E+03 0.126E-15 -.948E+03   -.290E+02 -.799E-17 0.296E+02   -.253E-03 0.117E-14 -.166E-03
   -.109E+03 0.120E-12 0.919E+03   0.140E+03 -.149E-14 -.948E+03   -.290E+02 -.348E-18 0.296E+02   -.253E-03 0.618E-14 -.166E-03
   -.101E+03 -.776E-13 -.749E+02   0.130E+03 -.327E-14 0.481E+02   -.280E+02 -.224E-17 0.278E+02   0.155E-04 0.773E-15 0.469E-04
   -.102E+03 0.384E-13 -.577E+03   0.130E+03 -.623E-14 0.550E+03   -.280E+02 -.562E-17 0.280E+02   0.141E-04 0.107E-13 -.327E-03
 -----------------------------------------------------------------------------------------------
   0.173E+03 0.333E-11 -.158E+03   0.114E-12 -.569E-14 0.000E+00   -.163E+03 -.319E-16 0.169E+03   -.945E-05 0.555E-13 -.426E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -33.46887      0.00000     31.67498        -0.604197      0.000000      0.604594
    -21.29356      2.37830     22.91874        -0.751954      0.000000      0.781708
    -27.46165      2.37830     28.75623        -0.175035     -0.000000      0.273130
    -27.30078      0.00000     25.83749        -0.172539      0.000000      0.276372
    -30.38483      0.00000     28.75623        -0.175035     -0.000000      0.273130
    -24.21674      0.00000     22.91874        -0.751954      0.000000      0.781708
    -24.37761      2.37830     25.83749        -0.172539     -0.000000      0.276372
    -30.54570      2.37830     31.67498        -0.604197      0.000000      0.604594
    -28.09421      0.00000     26.58839        -0.057461      0.000000     -0.780384
    -25.01016      0.00000     23.66965        -0.076216      0.000000     -0.786695
    -28.25508      2.37830     29.50714        -0.056148     -0.000000     -0.782145
    -31.17826      0.00000     29.50714        -0.056148      0.000000     -0.782145
    -31.33913      2.37830     32.42588         0.094829      0.000000     -0.768105
    -22.08699      2.37830     23.66965        -0.076216      0.000000     -0.786695
    -34.26230      0.00000     32.42588         0.094829      0.000000     -0.768105
    -25.17104      2.37830     26.58839        -0.057461     -0.000000     -0.780384
    -26.61920      2.37830     27.95893         0.231003     -0.000000      0.504801
    -23.53515      2.37830     25.04019         0.232603      0.000000      0.509164
    -32.62642      0.00000     30.87768         0.376795      0.000000      0.389021
    -26.45833      0.00000     25.04019         0.232603     -0.000000      0.509164
    -20.45111      2.37830     22.12144         0.958320      0.000000     -0.221461
    -23.37428      0.00000     22.12144         0.958320      0.000000     -0.221461
    -29.54237      0.00000     27.95893         0.231003     -0.000000      0.504801
    -29.70324      2.37830     30.87768         0.376795      0.000000      0.389021
 -----------------------------------------------------------------------------------
    total drift:                               10.603743      0.000000     11.204537


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.44532512 eV

  energy  without entropy=     -158.44532512  energy(sigma->0) =     -158.44532512
 


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


    POTLOK:  cpu time      0.7755: real time      0.7810


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


 writing wavefunctions
     LOOP+:  cpu time    146.1381: real time    147.1963
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -5.432720;   80.000000 electrons
         Band energy:-0.105585E+04;  BLOECHL correction:   -0.010483

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

   base      :      30000. kBytes
   nonl-proj :      47241. kBytes
   fftplans  :      53992. kBytes
   grid      :      95413. kBytes
   one-center:         18. kBytes
   wavefun   :      45182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      192.343
                            User time (sec):      160.742
                          System time (sec):       31.600
                         Elapsed time (sec):      194.409
  
                   Maximum memory used (kb):      661548.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       138985
                          Major page faults:          119
                 Voluntary context switches:         1374
