 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:16:40
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.652-  17 1.09  29 1.16
   2  0.500  0.500  0.546-  15 1.09  35 1.16
   3  0.000  0.000  0.493-  16 1.09  30 1.16
   4  0.500  0.500  0.493-  19 1.09  27 1.16
   5  0.000  0.000  0.546-  13 1.09  28 1.16
   6  0.000  0.000  0.599-  23 1.09  25 1.16
   7  0.500  0.500  0.652-  22 1.09  36 1.16
   8  0.000  0.000  0.440-  20 1.09  32 1.16
   9  0.500  0.500  0.599-  14 1.09  26 1.16
  10  0.000  0.000  0.387-  18 1.09  34 1.16
  11  0.500  0.500  0.387-  21 1.09  33 1.16
  12  0.500  0.500  0.440-  24 1.09  31 1.16
  13  0.000  0.000  0.560-   5 1.09
  14  0.500  0.500  0.613-   9 1.09
  15  0.500  0.500  0.560-   2 1.09
  16  0.000  0.000  0.507-   3 1.09
  17  0.000  0.000  0.666-   1 1.09
  18  0.000  0.000  0.401-  10 1.09
  19  0.500  0.500  0.507-   4 1.09
  20  0.000  0.000  0.454-   8 1.09
  21  0.500  0.500  0.401-  11 1.09
  22  0.500  0.500  0.666-   7 1.09
  23  0.000  0.000  0.613-   6 1.09
  24  0.500  0.500  0.454-  12 1.09
  25  0.000  0.000  0.585-   6 1.16
  26  0.500  0.500  0.585-   9 1.16
  27  0.500  0.500  0.479-   4 1.16
  28  0.000  0.000  0.532-   5 1.16
  29  0.000  0.000  0.638-   1 1.16
  30  0.000  0.000  0.479-   3 1.16
  31  0.500  0.500  0.426-  12 1.16
  32  0.000  0.000  0.426-   8 1.16
  33  0.500  0.500  0.373-  11 1.16
  34  0.000  0.000  0.373-  10 1.16
  35  0.500  0.500  0.532-   2 1.16
  36  0.500  0.500  0.638-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.3761819813
 B/A-ratio  =     0.6302564879
 C/A-ratio  =     9.3894370682
 COS(beta)  =    -0.0399659656
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.3761819813,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -2.3927127827,  59.8209268023)


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  =     9.3894370682
 COS(beta)  =    -0.0399659656
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,  -2.3927127827,  59.8209268023)
 
   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  =     9.3894370682
 COS(beta)  =    -0.0399659656
  
  Lattice vectors:
  
 A1 = (   2.0093150310,   3.1880909907,   0.0000000000)
 A2 = (  -2.0093150310,   3.1880909907,   0.0000000000)
 A3 = (   0.0000000000,  -2.3927127827,  59.8209268023)
 
   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 :     766.4113

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031  3.188090991  0.000000000     0.248841019  0.156833667  0.006273021
    -2.009315031  3.188090991  0.000000000    -0.248841019  0.156833667  0.006273021
     0.000000000 -2.392712783 59.820926802     0.000000000  0.000000000  0.016716558

  length of vectors
     3.768457384  3.768457384 59.868759449     0.294207414  0.294207414  0.016716558

  position of ions in fractional coordinates (direct lattice)
     0.783633412  0.783633412  0.652045824
     0.630872508  0.630872508  0.546140937
     0.054492056  0.054492056  0.493188493
     0.207252960  0.207252960  0.599093380
     0.478111604  0.478111604  0.440236050
     0.901731152  0.901731152  0.387283606
     0.521888396  0.521888396  0.559763950
     0.098268848  0.098268848  0.612716394
     0.945507944  0.945507944  0.506811507
     0.674649300  0.674649300  0.665668837
     0.792747040  0.792747040  0.400906620
     0.369127492  0.369127492  0.453859063
     0.322971315  0.322971315  0.584628586
     0.170210412  0.170210412  0.478723699
     0.746590864  0.746590864  0.531676142
     0.899351767  0.899351767  0.637581029
     0.593829960  0.593829960  0.425771255
     0.017449508  0.017449508  0.372818812

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           5
                 3           3
                 4           6
                 5           8
                 6          10
                 7          13
                 8          23
                 9          16
                10          17
                11          18
                12          20
                13          25
                14          30
                15          28
                16          29
                17          32
                18          34

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

 
 
 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  0.016716558     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.016716558

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   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=  16639
   dimension x,y,z NGX =    40 NGY =   64 NGZ =  800
   dimension x,y,z NGXF=    80 NGYF=  128 NGZF= 1600
   support grid    NGXF=    80 NGYF=  128 NGZF= 1600
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.69, 16.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.37, 33.17 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 15.60196.15*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 =     120.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.58       287.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.700333  1.323438  6.673200  0.490466
  Thomas-Fermi vector in A             =   1.784457
 
 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           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1532.82
      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
     0.000000000-53.402168633 59.820926802     0.000000000  0.000000000  0.016716558

  length of vectors
     4.018630062  6.376181981 80.189368985     0.248841019  0.210234001  0.016716558


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1532.82
      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
     0.000000000-53.402168633 59.820926802     0.000000000  0.000000000  0.016716558

  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  0.65204582
   0.50000000  0.50000000  0.54614094
   0.00000000  0.00000000  0.49318849
   0.50000000  0.50000000  0.49318849
   0.00000000  0.00000000  0.54614094
   0.00000000  0.00000000  0.59909338
   0.50000000  0.50000000  0.65204582
   0.00000000  0.00000000  0.44023605
   0.50000000  0.50000000  0.59909338
   0.00000000  0.00000000  0.38728361
   0.50000000  0.50000000  0.38728361
   0.50000000  0.50000000  0.44023605
   0.00000000  0.00000000  0.55976395
   0.50000000  0.50000000  0.61271639
   0.50000000  0.50000000  0.55976395
   0.00000000  0.00000000  0.50681151
   0.00000000  0.00000000  0.66566884
   0.00000000  0.00000000  0.40090662
   0.50000000  0.50000000  0.50681151
   0.00000000  0.00000000  0.45385906
   0.50000000  0.50000000  0.40090662
   0.50000000  0.50000000  0.66566884
   0.00000000  0.00000000  0.61271639
   0.50000000  0.50000000  0.45385906
   0.00000000  0.00000000  0.58462859
   0.50000000  0.50000000  0.58462859
   0.50000000  0.50000000  0.47872370
   0.00000000  0.00000000  0.53167614
   0.00000000  0.00000000  0.63758103
   0.00000000  0.00000000  0.47872370
   0.50000000  0.50000000  0.42577126
   0.00000000  0.00000000  0.42577126
   0.50000000  0.50000000  0.37281881
   0.00000000  0.00000000  0.37281881
   0.50000000  0.50000000  0.53167614
   0.50000000  0.50000000  0.63758103
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-34.82066102 39.00598548
   2.00931503-25.97701940 32.67065699
   0.00000000-26.33733507 29.50299274
   2.00931503-23.14924408 29.50299274
   0.00000000-29.16511039 32.67065699
   0.00000000-31.99288571 35.83832123
   2.00931503-31.63257003 39.00598548
   0.00000000-23.50955975 26.33532849
   2.00931503-28.80479472 35.83832123
   0.00000000-20.68178444 23.16766425
   2.00931503-17.49369345 23.16766425
   2.00931503-20.32146876 26.33532849
   0.00000000-29.89260888 33.48559831
   2.00931503-29.53229321 36.65326256
   2.00931503-26.70451789 33.48559831
   0.00000000-27.06483356 30.31793406
   0.00000000-35.54815951 39.82092680
   0.00000000-21.40928293 23.98260557
   2.00931503-23.87674257 30.31793406
   0.00000000-24.23705824 27.15026982
   2.00931503-18.22119194 23.98260557
   2.00931503-32.36006852 39.82092680
   0.00000000-32.72038420 36.65326256
   2.00931503-21.04896725 27.15026982
   0.00000000-31.22043431 34.97302382
   2.00931503-28.03234332 34.97302382
   2.00931503-22.37679269 28.63769533
   0.00000000-28.39265900 31.80535958
   0.00000000-34.04820963 38.14068807
   0.00000000-25.56488368 28.63769533
   2.00931503-19.54901737 25.47003108
   0.00000000-22.73710836 25.47003108
   2.00931503-16.72124205 22.30236684
   0.00000000-19.90933304 22.30236684
   2.00931503-25.20456801 31.80535958
   2.00931503-30.86011864 38.14068807
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   94011
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   94020
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   94042
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:   94001
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:   93949
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:   94048
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:   93846
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:   93814
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:   94002

 maximum and minimum number of plane-waves per node :     23571    23425

 maximum number of plane-waves:     94048
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   15   IZMAX=  196
   IXMIN=  -10   IYMIN=  -15   IZMIN= -196


 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   287641. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54162. kBytes
   fftplans  :      49478. kBytes
   grid      :      86087. kBytes
   one-center:         27. kBytes
   wavefun   :      67887. kBytes
 
     INWAV:  cpu time      3.0891: real time      3.1121
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 31   NGZ =393
  (NGX  = 80   NGY  =128   NGZ  =***)
  gives a total of 231477 points

 initial charge density was supplied:
 number of electron     120.0000002 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1154 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.154
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 2x16

    FEWALD:  cpu time      0.0018: real time      0.0018


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




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


    POTLOK:  cpu time      0.7295: real time      0.7335
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     19.1079: real time     19.2642
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      1.5018: real time      1.5122
    MIXING:  cpu time      0.0309: real time      0.0315
    --------------------------------------------
      LOOP:  cpu time     21.3768: real time     21.5482

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2366002E+03  (-0.8395389E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5027135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.839249     -0.940124 electrons x Angstroem
 Tr[quadrupol]      -808.615390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135312 eV
 added-field ion interaction         19.748226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24098E-01    rms(broyden)= 0.24097E-01
  rms(prec ) = 0.30632E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.43885357
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.62851026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12126353
  PAW double counting   =     10798.85327271   -10823.72977005
  entropy T*S    EENTRO =        -0.00453723
  eigenvalues    EBANDS =     -1530.88975442
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.60016190 eV

  energy without entropy =     -236.59562467  energy(sigma->0) =     -236.59789328


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




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


    POTLOK:  cpu time      0.7309: real time      0.7353
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     17.5916: real time     17.7431
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      1.4724: real time      1.4824
    MIXING:  cpu time      0.0249: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     19.8245: real time     19.9910

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1447536E-01  (-0.2022487E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5218275 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.830048     -0.929817 electrons x Angstroem
 Tr[quadrupol]      -808.560530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132362 eV
 added-field ion interaction         19.531727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88822E-01    rms(broyden)= 0.88822E-01
  rms(prec ) = 0.11582E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1823
  0.1823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.22530446
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120428.74001133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08556588
  PAW double counting   =     10796.47605328   -10821.34934608
  entropy T*S    EENTRO =        -0.00217613
  eigenvalues    EBANDS =     -1531.54904759
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.61463725 eV

  energy without entropy =     -236.61246113  energy(sigma->0) =     -236.61354919


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




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


    POTLOK:  cpu time      0.7204: real time      0.7243
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     18.0616: real time     18.2206
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.4781: real time      1.4910
    MIXING:  cpu time      0.0248: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time     20.2910: real time     20.4669

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1594958E-01  (-0.1208530E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5078142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837010     -0.937616 electrons x Angstroem
 Tr[quadrupol]      -808.606751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134591 eV
 added-field ion interaction         19.695552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11560E-01    rms(broyden)= 0.11559E-01
  rms(prec ) = 0.14548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  1.1491  0.2186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.38690007
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.61748333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12168049
  PAW double counting   =     10798.63885614   -10823.51563081
  entropy T*S    EENTRO =        -0.00469277
  eigenvalues    EBANDS =     -1530.84733771
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59868767 eV

  energy without entropy =     -236.59399490  energy(sigma->0) =     -236.59634129


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




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


    POTLOK:  cpu time      0.7171: real time      0.7220
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.7294: real time     18.8924
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.4769: real time      1.4867
    MIXING:  cpu time      0.0249: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     20.9522: real time     21.1300

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2865450E-03  (-0.9971319E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5035968 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837930     -0.938647 electrons x Angstroem
 Tr[quadrupol]      -808.612208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134887 eV
 added-field ion interaction         19.717199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13921E-01    rms(broyden)= 0.13921E-01
  rms(prec ) = 0.18295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  1.1313  0.2310  0.4414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.40825121
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.71942763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12523732
  PAW double counting   =     10798.70367096   -10823.58058183
  entropy T*S    EENTRO =        -0.00479645
  eigenvalues    EBANDS =     -1530.77034805
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59897422 eV

  energy without entropy =     -236.59417776  energy(sigma->0) =     -236.59657599


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




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


    POTLOK:  cpu time      0.7174: real time      0.7222
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.2675: real time     17.4048
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.4765: real time      1.4872
    MIXING:  cpu time      0.0253: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     19.4906: real time     19.6435

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3304740E-03  (-0.9153497E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5056653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837336     -0.937981 electrons x Angstroem
 Tr[quadrupol]      -808.610859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134696 eV
 added-field ion interaction         19.703222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22858E-02    rms(broyden)= 0.22858E-02
  rms(prec ) = 0.28572E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  1.2691  0.2292  0.7143  0.7143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.39446479
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.70535765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12372233
  PAW double counting   =     10798.70451546   -10823.58135280
  entropy T*S    EENTRO =        -0.00488886
  eigenvalues    EBANDS =     -1530.76876726
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59864374 eV

  energy without entropy =     -236.59375489  energy(sigma->0) =     -236.59619931


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




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


    POTLOK:  cpu time      0.7179: real time      0.7226
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     16.5613: real time     16.6983
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.4726: real time      1.4833
    MIXING:  cpu time      0.0259: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     18.7818: real time     18.9343

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5137385E-04  (-0.1324777E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5050772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837504     -0.938170 electrons x Angstroem
 Tr[quadrupol]      -808.614227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134750 eV
 added-field ion interaction         19.707182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57312E-02    rms(broyden)= 0.57312E-02
  rms(prec ) = 0.77332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  1.1508  0.9916  0.9916  0.2301  0.5357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.39837118
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.75996261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12466083
  PAW double counting   =     10798.92325158   -10823.80017107
  entropy T*S    EENTRO =        -0.00488827
  eigenvalues    EBANDS =     -1530.71897700
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59869512 eV

  energy without entropy =     -236.59380684  energy(sigma->0) =     -236.59625098


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




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


    POTLOK:  cpu time      0.7168: real time      0.7210
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     15.6723: real time     15.7998
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4833: real time      1.4933
    MIXING:  cpu time      0.0262: real time      0.0263
    --------------------------------------------
      LOOP:  cpu time     17.9024: real time     18.0442

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.7745567E-04  (-0.7180575E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5061243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837175     -0.937801 electrons x Angstroem
 Tr[quadrupol]      -808.614320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134644 eV
 added-field ion interaction         19.699438 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84554E-03    rms(broyden)= 0.84540E-03
  rms(prec ) = 0.10895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8485
  1.4225  1.4225  0.7863  0.7863  0.2303  0.4431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.39073299
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.77261406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12433988
  PAW double counting   =     10798.96796171   -10823.84487593
  entropy T*S    EENTRO =        -0.00486891
  eigenvalues    EBANDS =     -1530.69831360
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59861766 eV

  energy without entropy =     -236.59374875  energy(sigma->0) =     -236.59618321


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




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


    POTLOK:  cpu time      0.7185: real time      0.7227
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.1800: real time     14.2950
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.4768: real time      1.4875
    MIXING:  cpu time      0.0259: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     16.4051: real time     16.5352

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.7434617E-05  (-0.1642940E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5057987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837254     -0.937889 electrons x Angstroem
 Tr[quadrupol]      -808.617597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134670 eV
 added-field ion interaction         19.701293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12179E-02    rms(broyden)= 0.12179E-02
  rms(prec ) = 0.16680E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0243
  2.5341  1.2849  0.2303  0.9073  0.9073  0.8602  0.4461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.39256226
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.82513460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12490835
  PAW double counting   =     10799.08665860   -10823.96348966
  entropy T*S    EENTRO =        -0.00488439
  eigenvalues    EBANDS =     -1530.64826589
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59862510 eV

  energy without entropy =     -236.59374070  energy(sigma->0) =     -236.59618290


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




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


    POTLOK:  cpu time      0.7195: real time      0.7240
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     13.3811: real time     13.4886
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.4777: real time      1.4880
    MIXING:  cpu time      0.0261: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     15.6083: real time     15.7308

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1053166E-04  (-0.1359500E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5059480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837189     -0.937817 electrons x Angstroem
 Tr[quadrupol]      -808.621271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134649 eV
 added-field ion interaction         19.699766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33642E-03    rms(broyden)= 0.33641E-03
  rms(prec ) = 0.47450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0782
  2.7637  1.3398  1.3398  0.2303  0.9160  0.7971  0.7971  0.4414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.39105684
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.88467117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12506276
  PAW double counting   =     10799.12223099   -10823.99896611
  entropy T*S    EENTRO =        -0.00487772
  eigenvalues    EBANDS =     -1530.58747040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59861456 eV

  energy without entropy =     -236.59373685  energy(sigma->0) =     -236.59617571


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




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


    POTLOK:  cpu time      0.7222: real time      0.7267
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     12.7991: real time     12.9081
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     13.5249: real time     13.6385

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2302859E-06  (-0.6094667E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5059480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.837197     -0.937825 electrons x Angstroem
 Tr[quadrupol]      -808.624353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134651 eV
 added-field ion interaction         19.699952 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        61.39123974
  Ewald energy   TEWEN  =    116169.95883206
  -Hartree energ DENC   =   -120429.92982204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12508934
  PAW double counting   =     10799.09402405   -10823.97071597
  entropy T*S    EENTRO =        -0.00487984
  eigenvalues    EBANDS =     -1530.54257033
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.59861480 eV

  energy without entropy =     -236.59373496  energy(sigma->0) =     -236.59617488


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




 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 -63.5036       2 -60.7147       3 -59.3792       4 -59.3792       5 -60.7147
       6 -62.0488       7 -63.5036       8 -58.0442       9 -62.0488      10 -56.7681
      11 -56.7681      12 -58.0442      13 -44.7142      14 -46.0465      15 -44.7142
      16 -43.3790      17 -47.6601      18 -40.6795      19 -43.3790      20 -42.0434
      21 -40.6795      22 -47.6601      23 -46.0465      24 -42.0434      25 -75.6308
      26 -75.6308      27 -72.9616      28 -74.2970      29 -76.9942      30 -72.9616
      31 -71.6279      32 -71.6279      33 -70.3593      34 -70.3593      35 -74.2970
      36 -76.9942
 
 
 
 E-fermi :  -4.9546     XC(G=0):  -2.6347     alpha+bet : -1.5179

 Fermi energy:        -4.9546117339

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2302      2.00000
      2     -26.0983      2.00000
      3     -24.8453      2.00000
      4     -24.7146      2.00000
      5     -23.5117      2.00000
      6     -23.3810      2.00000
      7     -22.1762      2.00000
      8     -22.0455      2.00000
      9     -20.8409      2.00000
     10     -20.7103      2.00000
     11     -19.5397      2.00000
     12     -19.4229      2.00000
     13     -17.9244      2.00000
     14     -17.9138      2.00000
     15     -16.5872      2.00000
     16     -16.5285      2.00000
     17     -15.2568      2.00000
     18     -15.1972      2.00000
     19     -13.9218      2.00000
     20     -13.8623      2.00000
     21     -12.6573      2.00000
     22     -12.5857      2.00000
     23     -12.5256      2.00000
     24     -12.4125      2.00000
     25     -12.4124      2.00000
     26     -12.1610      2.00000
     27     -11.7878      2.00000
     28     -11.7511      2.00000
     29     -11.2602      2.00000
     30     -11.2060      2.00000
     31     -11.1260      2.00000
     32     -11.0189      2.00000
     33     -10.9453      2.00000
     34     -10.7578      2.00000
     35     -10.3735      2.00000
     36     -10.3559      2.00000
     37      -9.9249      2.00000
     38      -9.6834      2.00000
     39      -9.6044      2.00000
     40      -9.4239      2.00000
     41      -9.0391      2.00000
     42      -9.0226      2.00000
     43      -8.5889      2.00000
     44      -8.3477      2.00000
     45      -8.2687      2.00000
     46      -8.0884      2.00000
     47      -7.7036      2.00000
     48      -7.6871      2.00000
     49      -7.2360      2.00000
     50      -7.0011      2.00000
     51      -6.9225      2.00000
     52      -6.7519      2.00000
     53      -6.3668      2.00000
     54      -6.3511      2.00000
     55      -5.7424      2.00000
     56      -5.4283      2.00000
     57      -5.3160      2.00000
     58      -5.1738      2.00000
     59      -5.0986      2.00000
     60      -4.9426      0.39583
     61      -4.9425      0.39148
     62      -4.5075      0.00000
     63      -4.1571      0.00000
     64      -3.9311      0.00000
     65      -3.6603      0.00000
     66      -3.5439      0.00000
     67      -3.3406      0.00000
     68      -3.1613      0.00000
     69      -2.8473      0.00000
     70      -2.6214      0.00000
     71      -2.5298      0.00000
     72      -2.4542      0.00000
     73      -2.1728      0.00000
     74      -2.0359      0.00000
     75      -1.8495      0.00000
     76      -1.3656      0.00000
     77      -1.1968      0.00000
     78      -1.0973      0.00000
     79      -1.0823      0.00000
     80      -0.7610      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2087      2.00000
      2     -26.1017      2.00000
      3     -24.8242      2.00000
      4     -24.7181      2.00000
      5     -23.4906      2.00000
      6     -23.3846      2.00000
      7     -22.1550      2.00000
      8     -22.0490      2.00000
      9     -20.8197      2.00000
     10     -20.7138      2.00000
     11     -19.5208      2.00000
     12     -19.4262      2.00000
     13     -17.8986      2.00000
     14     -17.8917      2.00000
     15     -16.5604      2.00000
     16     -16.5089      2.00000
     17     -15.2301      2.00000
     18     -15.1779      2.00000
     19     -13.8951      2.00000
     20     -13.8430      2.00000
     21     -12.6176      2.00000
     22     -12.5590      2.00000
     23     -12.5063      2.00000
     24     -12.4537      2.00000
     25     -12.3868      2.00000
     26     -12.2629      2.00000
     27     -11.9130      2.00000
     28     -11.8551      2.00000
     29     -11.2073      2.00000
     30     -11.1792      2.00000
     31     -11.1101      2.00000
     32     -11.0427      2.00000
     33     -10.9284      2.00000
     34     -10.8565      2.00000
     35     -10.5063      2.00000
     36     -10.4547      2.00000
     37      -9.8709      2.00000
     38      -9.7071      2.00000
     39      -9.5897      2.00000
     40      -9.5212      2.00000
     41      -9.1723      2.00000
     42      -9.1202      2.00000
     43      -8.5350      2.00000
     44      -8.3714      2.00000
     45      -8.2541      2.00000
     46      -8.1856      2.00000
     47      -7.8367      2.00000
     48      -7.7846      2.00000
     49      -7.1826      2.00000
     50      -7.0249      2.00000
     51      -6.9092      2.00000
     52      -6.8482      2.00000
     53      -6.4999      2.00000
     54      -6.4474      2.00000
     55      -5.6850      2.00000
     56      -5.4589      2.00000
     57      -5.4071      2.00000
     58      -5.0959      2.00000
     59      -5.0602      2.00000
     60      -4.9857      1.97193
     61      -4.9586      1.21939
     62      -4.3453      0.00000
     63      -4.2465      0.00000
     64      -3.9155      0.00000
     65      -3.8100      0.00000
     66      -3.2876      0.00000
     67      -3.0319      0.00000
     68      -2.9444      0.00000
     69      -2.7765      0.00000
     70      -2.5187      0.00000
     71      -2.4775      0.00000
     72      -2.4154      0.00000
     73      -2.3849      0.00000
     74      -1.8068      0.00000
     75      -1.6940      0.00000
     76      -1.4435      0.00000
     77      -1.0849      0.00000
     78      -1.0317      0.00000
     79      -1.0022      0.00000
     80      -0.8153      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1609      2.00000
      2     -26.1199      2.00000
      3     -24.7771      2.00000
      4     -24.7365      2.00000
      5     -23.4436      2.00000
      6     -23.4029      2.00000
      7     -22.1080      2.00000
      8     -22.0674      2.00000
      9     -20.7727      2.00000
     10     -20.7321      2.00000
     11     -19.4791      2.00000
     12     -19.4428      2.00000
     13     -17.8564      2.00000
     14     -17.8548      2.00000
     15     -16.5076      2.00000
     16     -16.4852      2.00000
     17     -15.1776      2.00000
     18     -15.1551      2.00000
     19     -13.8426      2.00000
     20     -13.8202      2.00000
     21     -12.6118      2.00000
     22     -12.5663      2.00000
     23     -12.5062      2.00000
     24     -12.4837      2.00000
     25     -12.3108      2.00000
     26     -12.2615      2.00000
     27     -12.1437      2.00000
     28     -12.0703      2.00000
     29     -11.1439      2.00000
     30     -11.1255      2.00000
     31     -11.1053      2.00000
     32     -11.0949      2.00000
     33     -10.9027      2.00000
     34     -10.8631      2.00000
     35     -10.7447      2.00000
     36     -10.6763      2.00000
     37      -9.8031      2.00000
     38      -9.7690      2.00000
     39      -9.5677      2.00000
     40      -9.5278      2.00000
     41      -9.4103      2.00000
     42      -9.3406      2.00000
     43      -8.4673      2.00000
     44      -8.4334      2.00000
     45      -8.2321      2.00000
     46      -8.1922      2.00000
     47      -8.0746      2.00000
     48      -8.0051      2.00000
     49      -7.1190      2.00000
     50      -7.0875      2.00000
     51      -6.8924      2.00000
     52      -6.8498      2.00000
     53      -6.7345      2.00000
     54      -6.6669      2.00000
     55      -5.6223      2.00000
     56      -5.5694      2.00000
     57      -5.4240      2.00000
     58      -5.2198      2.00000
     59      -5.0998      2.00000
     60      -5.0945      2.00000
     61      -4.7098      0.00000
     62      -4.5082      0.00000
     63      -4.2277      0.00000
     64      -4.0717      0.00000
     65      -3.1074      0.00000
     66      -3.0251      0.00000
     67      -2.8746      0.00000
     68      -2.7108      0.00000
     69      -2.5170      0.00000
     70      -2.3391      0.00000
     71      -2.1756      0.00000
     72      -1.9122      0.00000
     73      -1.6856      0.00000
     74      -1.5273      0.00000
     75      -1.4950      0.00000
     76      -1.3922      0.00000
     77      -1.1833      0.00000
     78      -1.0292      0.00000
     79      -1.0023      0.00000
     80      -0.5520      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2179      2.00000
      2     -26.1111      2.00000
      3     -24.8331      2.00000
      4     -24.7274      2.00000
      5     -23.4995      2.00000
      6     -23.3938      2.00000
      7     -22.1640      2.00000
      8     -22.0583      2.00000
      9     -20.8287      2.00000
     10     -20.7230      2.00000
     11     -19.5287      2.00000
     12     -19.4343      2.00000
     13     -17.9209      2.00000
     14     -17.9124      2.00000
     15     -16.5811      2.00000
     16     -16.5334      2.00000
     17     -15.2510      2.00000
     18     -15.2028      2.00000
     19     -13.9160      2.00000
     20     -13.8679      2.00000
     21     -12.6740      2.00000
     22     -12.5799      2.00000
     23     -12.5312      2.00000
     24     -12.4583      2.00000
     25     -12.3225      2.00000
     26     -12.1247      2.00000
     27     -11.8360      2.00000
     28     -11.7935      2.00000
     29     -11.2409      2.00000
     30     -11.1995      2.00000
     31     -11.1348      2.00000
     32     -11.0443      2.00000
     33     -10.8936      2.00000
     34     -10.7222      2.00000
     35     -10.4323      2.00000
     36     -10.3974      2.00000
     37      -9.9018      2.00000
     38      -9.7086      2.00000
     39      -9.5559      2.00000
     40      -9.3883      2.00000
     41      -9.0976      2.00000
     42      -9.0640      2.00000
     43      -8.5659      2.00000
     44      -8.3729      2.00000
     45      -8.2202      2.00000
     46      -8.0528      2.00000
     47      -7.7620      2.00000
     48      -7.7285      2.00000
     49      -7.2135      2.00000
     50      -7.0263      2.00000
     51      -6.8758      2.00000
     52      -6.7163      2.00000
     53      -6.4248      2.00000
     54      -6.3925      2.00000
     55      -5.7043      2.00000
     56      -5.4483      2.00000
     57      -5.2827      2.00000
     58      -5.0915      2.00000
     59      -5.0585      2.00000
     60      -4.9808      1.93592
     61      -4.9683      1.66769
     62      -4.4878      0.00000
     63      -4.0219      0.00000
     64      -3.8801      0.00000
     65      -3.5675      0.00000
     66      -3.5132      0.00000
     67      -3.2081      0.00000
     68      -3.0625      0.00000
     69      -2.9016      0.00000
     70      -2.7229      0.00000
     71      -2.4736      0.00000
     72      -2.4523      0.00000
     73      -2.0746      0.00000
     74      -2.0739      0.00000
     75      -1.7473      0.00000
     76      -1.4726      0.00000
     77      -1.3733      0.00000
     78      -1.2757      0.00000
     79      -1.1403      0.00000
     80      -1.1132      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.1986      2.00000
      2     -26.1120      2.00000
      3     -24.8142      2.00000
      4     -24.7284      2.00000
      5     -23.4806      2.00000
      6     -23.3949      2.00000
      7     -22.1450      2.00000
      8     -22.0593      2.00000
      9     -20.8098      2.00000
     10     -20.7241      2.00000
     11     -19.5119      2.00000
     12     -19.4354      2.00000
     13     -17.8971      2.00000
     14     -17.8914      2.00000
     15     -16.5551      2.00000
     16     -16.5133      2.00000
     17     -15.2251      2.00000
     18     -15.1828      2.00000
     19     -13.8901      2.00000
     20     -13.8479      2.00000
     21     -12.6275      2.00000
     22     -12.5542      2.00000
     23     -12.5112      2.00000
     24     -12.4928      2.00000
     25     -12.4031      2.00000
     26     -12.1389      2.00000
     27     -12.0356      2.00000
     28     -11.7933      2.00000
     29     -11.2087      2.00000
     30     -11.1732      2.00000
     31     -11.1170      2.00000
     32     -11.0681      2.00000
     33     -10.9523      2.00000
     34     -10.7371      2.00000
     35     -10.6402      2.00000
     36     -10.3886      2.00000
     37      -9.8721      2.00000
     38      -9.7318      2.00000
     39      -9.6137      2.00000
     40      -9.4024      2.00000
     41      -9.3056      2.00000
     42      -9.0546      2.00000
     43      -8.5363      2.00000
     44      -8.3961      2.00000
     45      -8.2780      2.00000
     46      -8.0668      2.00000
     47      -7.9700      2.00000
     48      -7.7190      2.00000
     49      -7.1861      2.00000
     50      -7.0498      2.00000
     51      -6.9328      2.00000
     52      -6.7289      2.00000
     53      -6.6317      2.00000
     54      -6.3824      2.00000
     55      -5.6929      2.00000
     56      -5.4980      2.00000
     57      -5.3438      2.00000
     58      -5.1125      2.00000
     59      -5.0841      2.00000
     60      -4.9563      1.09301
     61      -4.8883      0.00000
     62      -4.3589      0.00000
     63      -4.2383      0.00000
     64      -3.9712      0.00000
     65      -3.6761      0.00000
     66      -3.1405      0.00000
     67      -3.0440      0.00000
     68      -2.8196      0.00000
     69      -2.6863      0.00000
     70      -2.6590      0.00000
     71      -2.5387      0.00000
     72      -2.3525      0.00000
     73      -2.3406      0.00000
     74      -1.7176      0.00000
     75      -1.6994      0.00000
     76      -1.3284      0.00000
     77      -1.2132      0.00000
     78      -1.1531      0.00000
     79      -1.0141      0.00000
     80      -0.9939      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.1570      2.00000
      2     -26.1238      2.00000
      3     -24.7732      2.00000
      4     -24.7403      2.00000
      5     -23.4396      2.00000
      6     -23.4068      2.00000
      7     -22.1041      2.00000
      8     -22.0712      2.00000
      9     -20.7688      2.00000
     10     -20.7359      2.00000
     11     -19.4756      2.00000
     12     -19.4462      2.00000
     13     -17.8580      2.00000
     14     -17.8567      2.00000
     15     -16.5054      2.00000
     16     -16.4873      2.00000
     17     -15.1754      2.00000
     18     -15.1570      2.00000
     19     -13.8404      2.00000
     20     -13.8221      2.00000
     21     -12.6223      2.00000
     22     -12.5974      2.00000
     23     -12.5041      2.00000
     24     -12.4860      2.00000
     25     -12.4434      2.00000
     26     -12.2824      2.00000
     27     -12.0630      2.00000
     28     -11.9199      2.00000
     29     -11.1853      2.00000
     30     -11.1429      2.00000
     31     -11.1199      2.00000
     32     -11.0969      2.00000
     33     -11.0069      2.00000
     34     -10.8870      2.00000
     35     -10.6660      2.00000
     36     -10.5185      2.00000
     37      -9.8472      2.00000
     38      -9.8039      2.00000
     39      -9.6699      2.00000
     40      -9.5521      2.00000
     41      -9.3312      2.00000
     42      -9.1838      2.00000
     43      -8.5115      2.00000
     44      -8.4682      2.00000
     45      -8.3342      2.00000
     46      -8.2165      2.00000
     47      -7.9956      2.00000
     48      -7.8483      2.00000
     49      -7.1686      2.00000
     50      -7.1245      2.00000
     51      -6.9846      2.00000
     52      -6.8722      2.00000
     53      -6.6573      2.00000
     54      -6.5109      2.00000
     55      -5.7123      2.00000
     56      -5.6467      2.00000
     57      -5.3178      2.00000
     58      -5.2020      2.00000
     59      -5.0811      2.00000
     60      -5.0480      2.00000
     61      -4.7884      0.00000
     62      -4.6102      0.00000
     63      -4.2029      0.00000
     64      -4.0904      0.00000
     65      -3.1668      0.00000
     66      -3.0078      0.00000
     67      -3.0039      0.00000
     68      -2.5821      0.00000
     69      -2.4859      0.00000
     70      -2.3255      0.00000
     71      -2.0293      0.00000
     72      -1.8249      0.00000
     73      -1.7856      0.00000
     74      -1.6558      0.00000
     75      -1.3856      0.00000
     76      -1.2614      0.00000
     77      -1.1433      0.00000
     78      -0.9651      0.00000
     79      -0.8901      0.00000
     80      -0.4885      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.1853      2.00000
      2     -26.1446      2.00000
      3     -24.8009      2.00000
      4     -24.7605      2.00000
      5     -23.4673      2.00000
      6     -23.4270      2.00000
      7     -22.1318      2.00000
      8     -22.0914      2.00000
      9     -20.7965      2.00000
     10     -20.7562      2.00000
     11     -19.4999      2.00000
     12     -19.4639      2.00000
     13     -17.9142      2.00000
     14     -17.9110      2.00000
     15     -16.5654      2.00000
     16     -16.5470      2.00000
     17     -15.2359      2.00000
     18     -15.2174      2.00000
     19     -13.9010      2.00000
     20     -13.8826      2.00000
     21     -12.6503      2.00000
     22     -12.5687      2.00000
     23     -12.5574      2.00000
     24     -12.5459      2.00000
     25     -12.1458      2.00000
     26     -12.0271      2.00000
     27     -11.9672      2.00000
     28     -11.9008      2.00000
     29     -11.1862      2.00000
     30     -11.1820      2.00000
     31     -11.1555      2.00000
     32     -11.1086      2.00000
     33     -10.7565      2.00000
     34     -10.6264      2.00000
     35     -10.5810      2.00000
     36     -10.5026      2.00000
     37      -9.8440      2.00000
     38      -9.7713      2.00000
     39      -9.4215      2.00000
     40      -9.2927      2.00000
     41      -9.2461      2.00000
     42      -9.1690      2.00000
     43      -8.5082      2.00000
     44      -8.4356      2.00000
     45      -8.0859      2.00000
     46      -7.9572      2.00000
     47      -7.9105      2.00000
     48      -7.8335      2.00000
     49      -7.1580      2.00000
     50      -7.0880      2.00000
     51      -6.7448      2.00000
     52      -6.6209      2.00000
     53      -6.5719      2.00000
     54      -6.4974      2.00000
     55      -5.6111      2.00000
     56      -5.5120      2.00000
     57      -5.1934      2.00000
     58      -5.0782      2.00000
     59      -5.0676      2.00000
     60      -5.0225      2.00000
     61      -4.7757      0.00000
     62      -4.5290      0.00000
     63      -3.7610      0.00000
     64      -3.7037      0.00000
     65      -3.6419      0.00000
     66      -3.3558      0.00000
     67      -3.0743      0.00000
     68      -2.8973      0.00000
     69      -2.7629      0.00000
     70      -2.5882      0.00000
     71      -2.3629      0.00000
     72      -2.3456      0.00000
     73      -2.3355      0.00000
     74      -2.1829      0.00000
     75      -2.1827      0.00000
     76      -1.7872      0.00000
     77      -1.7722      0.00000
     78      -1.4999      0.00000
     79      -1.2957      0.00000
     80      -1.1818      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.1721      2.00000
      2     -26.1390      2.00000
      3     -24.7879      2.00000
      4     -24.7552      2.00000
      5     -23.4544      2.00000
      6     -23.4216      2.00000
      7     -22.1188      2.00000
      8     -22.0861      2.00000
      9     -20.7836      2.00000
     10     -20.7508      2.00000
     11     -19.4885      2.00000
     12     -19.4593      2.00000
     13     -17.8939      2.00000
     14     -17.8917      2.00000
     15     -16.5417      2.00000
     16     -16.5256      2.00000
     17     -15.2119      2.00000
     18     -15.1957      2.00000
     19     -13.8770      2.00000
     20     -13.8608      2.00000
     21     -12.6284      2.00000
     22     -12.5747      2.00000
     23     -12.5401      2.00000
     24     -12.5242      2.00000
     25     -12.3289      2.00000
     26     -12.1922      2.00000
     27     -11.9531      2.00000
     28     -11.8191      2.00000
     29     -11.1879      2.00000
     30     -11.1575      2.00000
     31     -11.1345      2.00000
     32     -11.1286      2.00000
     33     -10.9067      2.00000
     34     -10.7953      2.00000
     35     -10.5562      2.00000
     36     -10.4186      2.00000
     37      -9.8494      2.00000
     38      -9.7915      2.00000
     39      -9.5705      2.00000
     40      -9.4607      2.00000
     41      -9.2218      2.00000
     42      -9.0845      2.00000
     43      -8.5136      2.00000
     44      -8.4558      2.00000
     45      -8.2348      2.00000
     46      -8.1251      2.00000
     47      -7.8862      2.00000
     48      -7.7489      2.00000
     49      -7.1662      2.00000
     50      -7.1095      2.00000
     51      -6.8904      2.00000
     52      -6.7839      2.00000
     53      -6.5491      2.00000
     54      -6.4123      2.00000
     55      -5.6678      2.00000
     56      -5.5887      2.00000
     57      -5.2389      2.00000
     58      -5.1712      2.00000
     59      -5.0392      2.00000
     60      -4.9736      1.81962
     61      -4.6947      0.00000
     62      -4.4682      0.00000
     63      -4.1693      0.00000
     64      -4.0757      0.00000
     65      -3.3930      0.00000
     66      -3.0480      0.00000
     67      -2.9621      0.00000
     68      -2.7461      0.00000
     69      -2.6997      0.00000
     70      -2.4952      0.00000
     71      -2.4202      0.00000
     72      -2.3781      0.00000
     73      -1.9933      0.00000
     74      -1.9761      0.00000
     75      -1.8231      0.00000
     76      -1.6252      0.00000
     77      -1.4305      0.00000
     78      -1.4146      0.00000
     79      -1.3960      0.00000
     80      -1.1457      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.1466      2.00000
      2     -26.1339      2.00000
      3     -24.7630      2.00000
      4     -24.7504      2.00000
      5     -23.4294      2.00000
      6     -23.4168      2.00000
      7     -22.0938      2.00000
      8     -22.0813      2.00000
      9     -20.7586      2.00000
     10     -20.7460      2.00000
     11     -19.4665      2.00000
     12     -19.4552      2.00000
     13     -17.8604      2.00000
     14     -17.8598      2.00000
     15     -16.4998      2.00000
     16     -16.4929      2.00000
     17     -15.1695      2.00000
     18     -15.1624      2.00000
     19     -13.8346      2.00000
     20     -13.8275      2.00000
     21     -12.6628      2.00000
     22     -12.6547      2.00000
     23     -12.4983      2.00000
     24     -12.4915      2.00000
     25     -12.4539      2.00000
     26     -12.3906      2.00000
     27     -11.8820      2.00000
     28     -11.8265      2.00000
     29     -11.2442      2.00000
     30     -11.2201      2.00000
     31     -11.1114      2.00000
     32     -11.1022      2.00000
     33     -11.0106      2.00000
     34     -10.9734      2.00000
     35     -10.4828      2.00000
     36     -10.4246      2.00000
     37      -9.9076      2.00000
     38      -9.8821      2.00000
     39      -9.6727      2.00000
     40      -9.6372      2.00000
     41      -9.1484      2.00000
     42      -9.0903      2.00000
     43      -8.5720      2.00000
     44      -8.5464      2.00000
     45      -8.3369      2.00000
     46      -8.3014      2.00000
     47      -7.8129      2.00000
     48      -7.7548      2.00000
     49      -7.2318      2.00000
     50      -7.2059      2.00000
     51      -6.9838      2.00000
     52      -6.9507      2.00000
     53      -6.4757      2.00000
     54      -6.4179      2.00000
     55      -5.7826      2.00000
     56      -5.7536      2.00000
     57      -5.2236      2.00000
     58      -5.1980      2.00000
     59      -5.0215      2.00000
     60      -4.9928      1.99307
     61      -4.8693      0.00000
     62      -4.7944      0.00000
     63      -4.1655      0.00000
     64      -4.1288      0.00000
     65      -3.2805      0.00000
     66      -3.2078      0.00000
     67      -2.7565      0.00000
     68      -2.5154      0.00000
     69      -2.4569      0.00000
     70      -2.3773      0.00000
     71      -1.9279      0.00000
     72      -1.8542      0.00000
     73      -1.5976      0.00000
     74      -1.4482      0.00000
     75      -1.1616      0.00000
     76      -1.1437      0.00000
     77      -1.0483      0.00000
     78      -1.0400      0.00000
     79      -0.8316      0.00000
     80      -0.5950      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
 10.549  14.036   0.002  -0.002   0.000  -0.010   0.008  -0.000
 14.036  18.675   0.003  -0.002   0.000  -0.014   0.011  -0.000
  0.002   0.003  -4.633   0.017   0.000   9.054  -0.026  -0.000
 -0.002  -0.002   0.017  -4.637  -0.000  -0.026   9.062   0.000
  0.000   0.000   0.000  -0.000  -4.619  -0.000   0.000   9.033
 -0.010  -0.014   9.054  -0.026  -0.000 -19.850   0.040   0.000
  0.008   0.011  -0.026   9.062   0.000   0.040 -19.862  -0.000
 -0.000  -0.000  -0.000   0.000   9.033   0.000  -0.000 -19.819
 total augmentation occupancy for first ion, spin component:           1
  8.634  -3.885   0.807  -0.871   0.000   0.149  -0.164   0.000
 -3.885   1.869  -0.503   0.532   0.000  -0.090   0.099   0.000
  0.807  -0.503   1.717  -0.543   0.000   0.150  -0.086   0.000
 -0.871   0.532  -0.543   1.825   0.000  -0.087   0.170   0.000
  0.000   0.000   0.000   0.000   1.210   0.000   0.000   0.074
  0.149  -0.090   0.150  -0.087   0.000   0.016  -0.013   0.000
 -0.164   0.099  -0.086   0.170   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      1.4672: real time      1.4794
    FORLOC:  cpu time      0.1525: real time      0.1531
    FORNL :  cpu time      2.7411: real time      2.7627
    STRESS:  cpu time     12.4433: real time     12.5364
    FORCOR:  cpu time      0.8146: real time      0.8188
    FORHAR:  cpu time      0.3248: real time      0.3267
    MIXING:  cpu time      0.0267: real time      0.0268
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.24586

 E6    (eV) :    -1.6744
 E8    (eV) :    -0.5714
 % E8        : 25.44
    FORVDW:  cpu time      0.1473: real time      0.1479

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    41.82594    41.82594    41.82594
  Ewald  116732.48294118425.32208************    -0.00000 -1742.03453    -0.00000
  Hartree118690.46576119208.70029************     0.00000  -477.94631    -0.00000
  E(xc)    -469.32026  -461.36685  -459.51849     0.00000    -8.55488     0.00000
  Local  ************************235177.29524     0.00000  2014.09452     0.00000
  n-local  -165.41004  -194.71082  -202.15637    -0.19439    32.26290    -0.23034
  augment     6.63505     6.57985     6.51070     0.00000     0.16677     0.00000
  Kinetic  2096.86354  1938.77011  1897.32093     0.29304   179.58075     1.02669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.90802    -2.71545    -2.34373    -0.00000    -0.15780    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26751     2.30766     2.53457     0.00000    -2.58859     0.00000
  in kB      -0.27961     2.41208     2.64925     0.00000    -2.70571     0.00000
  external pressure =        1.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1532.82
      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
     0.000000000-53.402168633 59.820926802     0.000000000  0.000000000  0.016716558

  length of vectors
     4.018630062  6.376181981 80.189368985     0.248841019  0.210234001  0.016716558


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.775E-15 0.910E+02 -.110E+04   -.647E-14 -.946E+02 0.110E+04   0.304E-18 0.313E+01 -.264E+01   -.166E-13 0.218E-03 -.431E-02
   0.499E-13 0.896E+02 -.335E+03   -.579E-14 -.933E+02 0.340E+03   -.853E-18 0.393E+01 -.426E+01   -.228E-13 0.394E-04 -.387E-01
   -.181E-14 0.896E+02 0.502E+02   -.144E-14 -.933E+02 -.455E+02   0.121E-17 0.393E+01 -.426E+01   0.217E-15 0.116E-05 -.430E-01
   0.458E-13 0.896E+02 0.502E+02   -.695E-15 -.933E+02 -.455E+02   0.102E-17 0.393E+01 -.426E+01   -.134E-13 0.116E-05 -.430E-01
   -.375E-16 0.896E+02 -.335E+03   -.265E-14 -.933E+02 0.340E+03   0.693E-18 0.393E+01 -.426E+01   -.749E-14 0.394E-04 -.387E-01
   0.732E-15 0.896E+02 -.721E+03   -.442E-14 -.933E+02 0.725E+03   0.295E-18 0.393E+01 -.425E+01   -.111E-13 0.799E-04 -.286E-01
   0.612E-13 0.910E+02 -.110E+04   -.202E-14 -.946E+02 0.110E+04   0.396E-18 0.313E+01 -.264E+01   -.312E-13 0.218E-03 -.431E-02
   0.524E-15 0.896E+02 0.436E+03   -.559E-14 -.933E+02 -.431E+03   0.171E-18 0.393E+01 -.425E+01   0.439E-14 0.377E-04 -.428E-01
   0.372E-13 0.896E+02 -.721E+03   -.186E-14 -.933E+02 0.725E+03   0.206E-18 0.393E+01 -.425E+01   -.269E-13 0.799E-04 -.286E-01
   0.119E-14 0.892E+02 0.820E+03   0.166E-15 -.931E+02 -.814E+03   0.205E-17 0.341E+01 -.420E+01   0.436E-14 0.682E-02 -.322E-01
   0.446E-13 0.892E+02 0.820E+03   -.801E-14 -.931E+02 -.814E+03   0.221E-17 0.341E+01 -.420E+01   -.859E-14 0.682E-02 -.322E-01
   0.486E-13 0.896E+02 0.436E+03   -.854E-15 -.933E+02 -.431E+03   0.186E-19 0.393E+01 -.425E+01   -.920E-14 0.377E-04 -.428E-01
   0.483E-15 0.219E+02 -.108E+03   0.818E-15 -.257E+02 0.112E+03   -.105E-18 0.402E+01 -.445E+01   -.538E-15 -.188E-04 -.914E-02
   0.742E-14 0.219E+02 -.204E+03   0.183E-14 -.257E+02 0.209E+03   0.414E-19 0.402E+01 -.445E+01   -.422E-14 0.967E-04 -.625E-02
   0.654E-14 0.219E+02 -.108E+03   0.104E-14 -.257E+02 0.112E+03   -.931E-19 0.402E+01 -.445E+01   -.343E-14 -.188E-04 -.914E-02
   0.242E-15 0.219E+02 -.118E+02   -.351E-15 -.257E+02 0.160E+02   -.438E-19 0.402E+01 -.445E+01   0.150E-15 0.126E-04 -.107E-01
   -.227E-16 0.283E+02 -.299E+03   -.843E-15 -.318E+02 0.303E+03   0.904E-19 0.398E+01 -.439E+01   -.253E-14 -.592E-03 0.154E-02
   0.111E-15 0.219E+02 0.181E+03   0.597E-16 -.257E+02 -.177E+03   -.163E-18 0.402E+01 -.445E+01   0.814E-15 0.114E-02 -.990E-02
   0.563E-14 0.219E+02 -.118E+02   0.165E-15 -.257E+02 0.160E+02   -.332E-19 0.402E+01 -.445E+01   -.235E-14 0.126E-04 -.107E-01
   0.266E-15 0.219E+02 0.846E+02   -.224E-16 -.257E+02 -.803E+02   0.509E-19 0.402E+01 -.445E+01   0.338E-15 0.267E-04 -.108E-01
   0.579E-14 0.219E+02 0.181E+03   0.171E-15 -.257E+02 -.177E+03   -.133E-18 0.402E+01 -.445E+01   -.188E-14 0.114E-02 -.990E-02
   0.577E-14 0.283E+02 -.299E+03   -.615E-16 -.318E+02 0.303E+03   -.758E-19 0.398E+01 -.439E+01   -.458E-14 -.592E-03 0.154E-02
   -.219E-15 0.219E+02 -.204E+03   0.530E-15 -.257E+02 0.209E+03   -.482E-19 0.402E+01 -.445E+01   -.131E-14 0.967E-04 -.625E-02
   0.646E-14 0.219E+02 0.846E+02   -.211E-15 -.257E+02 -.803E+02   -.171E-19 0.402E+01 -.445E+01   -.217E-14 0.267E-04 -.108E-01
   -.348E-14 -.932E+02 -.540E+03   -.150E-14 0.119E+03 0.511E+03   0.951E-18 -.253E+02 0.291E+02   -.120E-13 0.349E-04 -.399E-01
   0.767E-13 -.932E+02 -.540E+03   -.323E-15 0.119E+03 0.511E+03   0.576E-18 -.253E+02 0.291E+02   -.375E-13 0.349E-04 -.399E-01
   0.668E-13 -.932E+02 0.424E+03   -.557E-14 0.119E+03 -.452E+03   -.192E-17 -.253E+02 0.291E+02   -.249E-13 0.413E-04 -.540E-01
   -.944E-15 -.932E+02 -.579E+02   -.554E-14 0.119E+03 0.295E+02   0.134E-17 -.253E+02 0.291E+02   -.119E-13 0.224E-03 -.509E-01
   -.686E-15 -.931E+02 -.102E+04   -.567E-14 0.119E+03 0.992E+03   -.603E-18 -.250E+02 0.295E+02   -.140E-13 0.221E-02 -.183E-01
   -.491E-14 -.932E+02 0.424E+03   0.409E-14 0.119E+03 -.452E+03   -.290E-17 -.253E+02 0.291E+02   -.193E-14 0.413E-04 -.540E-01
   0.725E-13 -.931E+02 0.906E+03   -.480E-14 0.119E+03 -.934E+03   -.109E-17 -.253E+02 0.291E+02   -.127E-13 0.187E-04 -.525E-01
   -.194E-14 -.931E+02 0.906E+03   0.437E-14 0.119E+03 -.934E+03   0.133E-17 -.253E+02 0.291E+02   0.103E-13 0.187E-04 -.525E-01
   0.859E-13 -.986E+02 0.138E+04   0.456E-14 0.126E+03 -.141E+04   -.559E-17 -.262E+02 0.320E+02   -.947E-14 -.423E-02 -.459E-02
   -.663E-15 -.986E+02 0.138E+04   0.111E-13 0.126E+03 -.141E+04   0.569E-17 -.262E+02 0.320E+02   0.124E-13 -.423E-02 -.459E-02
   0.563E-13 -.932E+02 -.579E+02   0.591E-14 0.119E+03 0.295E+02   0.116E-17 -.253E+02 0.291E+02   -.364E-13 0.224E-03 -.509E-01
   0.845E-13 -.931E+02 -.102E+04   -.297E-14 0.119E+03 0.992E+03   -.108E-18 -.250E+02 0.295E+02   -.386E-13 0.221E-02 -.183E-01
 -----------------------------------------------------------------------------------------------
   0.757E-12 0.224E+03 -.243E+03   -.328E-13 -.284E-13 0.125E-11   0.603E-17 -.212E+03 0.255E+03   -.337E-12 0.123E-01 -.910E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -34.82066     39.00599         0.000000     -0.818043      0.716987
      2.00932    -25.97702     32.67066         0.000000     -0.070659      0.159228
      0.00000    -26.33734     29.50299        -0.000000     -0.070795      0.159924
      2.00932    -23.14924     29.50299        -0.000000     -0.070795      0.159924
      0.00000    -29.16511     32.67066         0.000000     -0.070659      0.159228
      0.00000    -31.99289     35.83832        -0.000000     -0.075074      0.161145
      2.00932    -31.63257     39.00599         0.000000     -0.818043      0.716987
      0.00000    -23.50956     26.33533        -0.000000     -0.075135      0.163488
      2.00932    -28.80479     35.83832        -0.000000     -0.075074      0.161145
      0.00000    -20.68178     23.16766        -0.000000     -0.830556      0.955185
      2.00932    -17.49369     23.16766         0.000000     -0.830556      0.955185
      2.00932    -20.32147     26.33533        -0.000000     -0.075135      0.163488
      0.00000    -29.89261     33.48560        -0.000000     -0.085034     -0.491349
      2.00932    -29.53229     36.65326         0.000000     -0.080985     -0.488188
      2.00932    -26.70452     33.48560        -0.000000     -0.085034     -0.491349
      0.00000    -27.06483     30.31793        -0.000000     -0.084930     -0.491568
      0.00000    -35.54816     39.82093        -0.000000      0.140433     -0.567385
      0.00000    -21.40928     23.98261        -0.000000     -0.113751     -0.515902
      2.00932    -23.87674     30.31793        -0.000000     -0.084930     -0.491568
      0.00000    -24.23706     27.15027        -0.000000     -0.084773     -0.490799
      2.00932    -18.22119     23.98261        -0.000000     -0.113751     -0.515902
      2.00932    -32.36007     39.82093        -0.000000      0.140433     -0.567385
      0.00000    -32.72038     36.65326        -0.000000     -0.080985     -0.488188
      2.00932    -21.04897     27.15027        -0.000000     -0.084773     -0.490799
      0.00000    -31.22043     34.97302         0.000000      0.157041      0.330345
      2.00932    -28.03234     34.97302         0.000000      0.157041      0.330345
      2.00932    -22.37679     28.63770         0.000000      0.155783      0.332558
      0.00000    -28.39266     31.80536         0.000000      0.155568      0.332076
      0.00000    -34.04821     38.14069        -0.000000      0.609270      0.010513
      0.00000    -25.56488     28.63770        -0.000000      0.155783      0.332558
      2.00932    -19.54902     25.47003         0.000000      0.157959      0.332497
      0.00000    -22.73711     25.47003         0.000000      0.157959      0.332497
      2.00932    -16.72124     22.30237         0.000000      1.013681     -0.608754
      0.00000    -19.90933     22.30237         0.000000      1.013681     -0.608754
      2.00932    -25.20457     31.80536         0.000000      0.155568      0.332076
      2.00932    -30.86012     38.14069         0.000000      0.609270      0.010513
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     11.858622     10.588883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.84447922 eV

  energy  without entropy=     -238.83959938  energy(sigma->0) =     -238.84203930
 


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


    POTLOK:  cpu time      0.7297: real time      0.7344


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


 writing wavefunctions
     LOOP+:  cpu time    226.5030: real time    228.2731
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   287641. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54162. kBytes
   fftplans  :      49478. kBytes
   grid      :      86087. kBytes
   one-center:         27. kBytes
   wavefun   :      67887. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      273.986
                            User time (sec):      241.190
                          System time (sec):       32.796
                         Elapsed time (sec):      276.589
  
                   Maximum memory used (kb):      668332.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       189592
                          Major page faults:          127
                 Voluntary context switches:         1443
