 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:35:20
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.578-  15 1.09  19 1.16
   2  0.500  0.500  0.458-  14 1.09  21 1.16
   3  0.500  0.500  0.554-  11 1.09  17 1.16
   4  0.000  0.000  0.482-   9 1.09  20 1.16
   5  0.000  0.000  0.530-  12 1.09  23 1.16
   6  0.000  0.000  0.434-  10 1.09  22 1.16
   7  0.500  0.500  0.506-  16 1.09  18 1.16
   8  0.500  0.500  0.602-  13 1.09  24 1.16
   9  0.000  0.000  0.494-   4 1.09
  10  0.000  0.000  0.446-   6 1.09
  11  0.500  0.500  0.566-   3 1.09
  12  0.000  0.000  0.542-   5 1.09
  13  0.500  0.500  0.614-   8 1.09
  14  0.500  0.500  0.470-   2 1.09
  15  0.000  0.000  0.590-   1 1.09
  16  0.500  0.500  0.518-   7 1.09
  17  0.500  0.500  0.541-   3 1.16
  18  0.500  0.500  0.493-   7 1.16
  19  0.000  0.000  0.565-   1 1.16
  20  0.000  0.000  0.469-   4 1.16
  21  0.500  0.500  0.445-   2 1.16
  22  0.000  0.000  0.421-   6 1.16
  23  0.000  0.000  0.517-   5 1.16
  24  0.500  0.500  0.589-   8 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     1.0650974266
 C/A-ratio  =     8.9481307364
 COS(alpha) =     0.0294477974
 COS(beta)  =     0.1311638077
 COS(gamma) =     0.4436058200
  
  Lattice vectors:
  
 A1 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (  -2.7623029939,   5.5807128916,   0.0000000000)
 A3 = (  -6.8616897867,  -1.6774376383, -51.8348060988)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1691.2036

  direct lattice vectors                    reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors
     5.846349083  6.376181981 88.475052316     0.248841019  0.210234001  0.019292056

  position of ions in fractional coordinates (direct lattice)
     1.000000000  1.000000000  0.577814928
     0.500000000  0.500000000  0.457831302
     0.500000000  0.500000000  0.553818203
     1.000000000  1.000000000  0.481828028
     1.000000000  1.000000000  0.529821478
     1.000000000  1.000000000  0.433834577
     0.500000000  0.500000000  0.505824753
     0.500000000  0.500000000  0.601811654
     1.000000000  1.000000000  0.494175247
     1.000000000  1.000000000  0.446181797
     0.500000000  0.500000000  0.566165423
     1.000000000  1.000000000  0.542168698
     0.500000000  0.500000000  0.614158873
     0.500000000  0.500000000  0.470178522
     1.000000000  1.000000000  0.590162148
     0.500000000  0.500000000  0.518171972
     0.500000000  0.500000000  0.540708036
     0.500000000  0.500000000  0.492714585
     1.000000000  1.000000000  0.564704761
     1.000000000  1.000000000  0.468717860
     0.500000000  0.500000000  0.444721135
     1.000000000  1.000000000  0.420724410
     1.000000000  1.000000000  0.516711311
     0.500000000  0.500000000  0.588701486

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034209384 -0.018904989  0.030808985     0.200000000 -0.000000000 -0.000000000
     0.000000000  0.035837715  0.021990715     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019292056     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.019292056

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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000 -0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000 -0.000000      2.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000 -0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209 -0.018905  0.030809      2.000000
  0.068419 -0.037810  0.061618      2.000000
  0.000000  0.035838  0.021991      2.000000
  0.034209  0.016933  0.052800      2.000000
  0.068419 -0.001972  0.083609      2.000000
 -0.068419  0.073648 -0.039627      2.000000
 -0.034209  0.054743 -0.008818      2.000000
  0.000000  0.071675  0.043981      2.000000
  0.034209  0.052770  0.074790      2.000000
  0.068419  0.033865  0.105599      2.000000
 -0.068419  0.109485 -0.017637      2.000000
 -0.034209  0.090580  0.013172      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  24841
   dimension x,y,z NGX =    60 NGY =   64 NGZ =  882
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 1764
   support grid    NGXF=   120 NGYF=  128 NGZF= 1764
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.57 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 33.15 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 15.60216.42*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      70.47       475.53
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.592070  1.118850  4.769476  0.350547
  Thomas-Fermi vector in A             =   1.640742
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     1691.20
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors
     5.846349083  6.376181981 88.475052316     0.248841019  0.210234001  0.019292056


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1691.20
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938 -0.01890499  0.03080898       0.080
   0.06841877 -0.03780998  0.06161797       0.080
   0.00000000  0.03583772  0.02199072       0.080
   0.03420938  0.01693273  0.05279970       0.080
   0.06841877 -0.00197226  0.08360869       0.080
  -0.06841877  0.07364769 -0.03962725       0.080
  -0.03420938  0.05474270 -0.00881827       0.080
   0.00000000  0.07167543  0.04398143       0.080
   0.03420938  0.05277044  0.07479042       0.080
   0.06841877  0.03386545  0.10559940       0.080
  -0.06841877  0.10948541 -0.01763654       0.080
  -0.03420938  0.09058042  0.01317245       0.080
 
 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       0.080
   0.40000000  0.20000000 -0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000 -0.00000000       0.080
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000 -0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.57781493
   0.50000000  0.50000000  0.45783130
   0.50000000  0.50000000  0.55381820
   0.00000000  0.00000000  0.48182803
   0.00000000  0.00000000  0.52982148
   0.00000000  0.00000000  0.43383458
   0.50000000  0.50000000  0.50582475
   0.50000000  0.50000000  0.60181165
   0.00000000  0.00000000  0.49417525
   0.00000000  0.00000000  0.44618180
   0.50000000  0.50000000  0.56616542
   0.00000000  0.00000000  0.54216870
   0.50000000  0.50000000  0.61415887
   0.50000000  0.50000000  0.47017852
   0.00000000  0.00000000  0.59016215
   0.50000000  0.50000000  0.51817197
   0.50000000  0.50000000  0.54070804
   0.50000000  0.50000000  0.49271459
   0.00000000  0.00000000  0.56470476
   0.00000000  0.00000000  0.46871786
   0.50000000  0.50000000  0.44472114
   0.00000000  0.00000000  0.42072441
   0.00000000  0.00000000  0.51671131
   0.50000000  0.50000000  0.58870149
 
 position of ions in cartesian coordinates  (Angst):
 -37.13023042-18.37846681 29.95092477
 -24.95491761-11.77181041 23.73159679
 -31.12300979-14.82485037 28.70705918
 -30.96213824-15.32542684 24.97546239
 -34.04618433-16.85194683 27.46319358
 -27.87809215-13.79890686 22.48773119
 -28.03896370-13.29833039 26.21932798
 -34.20705588-16.35137035 31.19479037
 -31.75556721-15.71815288 25.61547812
 -28.67152112-14.19163289 23.12774692
 -31.91643876-15.21757640 29.34707491
 -34.83961330-17.24467286 28.10320931
 -35.00048485-16.74409639 31.83480610
 -25.74834658-12.16453644 24.37161252
 -37.92365939-18.77119284 30.59094050
 -28.83239267-13.69105642 26.85934371
 -30.28055399-14.40785738 28.02749619
 -27.19650790-12.88133740 25.53976500
 -36.28777462-17.96147382 29.27136179
 -30.11968245-14.90843385 24.29589940
 -24.11246182-11.35481742 23.05203381
 -27.03563636-13.38191387 21.80816821
 -33.20372854-16.43495384 26.78363060
 -33.36460008-15.93437736 30.51522739
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  103789
 k-point   2 :   0.2000-0.0000-0.0000  plane waves:  103731
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  103748
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  103727
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  103735
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  103689
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  103691
 k-point   8 :  -0.2000 0.2000-0.0000  plane waves:  103717
 k-point   9 :   0.0000 0.4000-0.0000  plane waves:  103705
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  103587
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  103654
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  103611
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  103653

 maximum and minimum number of plane-waves per node :     25983    25814

 maximum number of plane-waves:    103789
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  216
   IXMIN=  -14   IYMIN=  -15   IZMIN= -216


 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   414507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      74822. kBytes
   fftplans  :      84299. kBytes
   grid      :     149587. kBytes
   one-center:         18. kBytes
   wavefun   :      75781. kBytes
 
     INWAV:  cpu time      3.7471: real time      3.7872
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =433
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 389267 points

 initial charge density was supplied:
 number of electron      80.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1940 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.149
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 2x17

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      1.2597: real time      1.2680
    SETDIJ:  cpu time      0.0087: real time      0.0090
     EDDAV:  cpu time     22.5634: real time     22.7435
 BZINTS: Fermi energy:   -5.584528;   80.000000 electrons
         Band energy:-0.106825E+04;  BLOECHL correction:   -0.004874
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      2.1455: real time      2.1712
    MIXING:  cpu time      0.0455: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time     26.0322: real time     26.2473

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1573735E+03  (-0.1460513E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3238820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066866      0.528070     -0.860582 electrons x Angstroem
 Tr[quadrupol]      -672.462072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191245 eV
 added-field ion interaction         13.908441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84041E-03    rms(broyden)= 0.84040E-03
  rms(prec ) = 0.87937E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56561467
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.08720222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51908961
  PAW double counting   =      7191.22864872    -7207.76445909
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.24508251
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37348506 eV

  energy without entropy =     -157.37348506  energy(sigma->0) =     -157.37348506


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




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


    POTLOK:  cpu time      1.2520: real time      1.2637
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     22.5281: real time     22.7212
 BZINTS: Fermi energy:   -5.584080;   80.000000 electrons
         Band energy:-0.106825E+04;  BLOECHL correction:   -0.005040
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      2.1483: real time      2.1621
    MIXING:  cpu time      0.0466: real time      0.0468
    --------------------------------------------
      LOOP:  cpu time     25.9881: real time     26.2069

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2048867E-03  (-0.3623066E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3213840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066808      0.528041     -0.860535 electrons x Angstroem
 Tr[quadrupol]      -672.460485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191224 eV
 added-field ion interaction         13.907684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22148E-01    rms(broyden)= 0.22148E-01
  rms(prec ) = 0.25380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0121
  0.0121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56487851
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.08404489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51927956
  PAW double counting   =      7191.25314486    -7207.78897316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.24788058
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37368994 eV

  energy without entropy =     -157.37368994  energy(sigma->0) =     -157.37368994


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




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


    POTLOK:  cpu time      1.2553: real time      1.2619
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     16.5875: real time     16.7194
 BZINTS: Fermi energy:   -5.585258;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004704
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      2.1324: real time      2.1497
    MIXING:  cpu time      0.0506: real time      0.0509
    --------------------------------------------
      LOOP:  cpu time     20.0369: real time     20.1929

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4037691E-03  (-0.5483490E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3253427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066628      0.527952     -0.860391 electrons x Angstroem
 Tr[quadrupol]      -672.458381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191160 eV
 added-field ion interaction         13.905341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87304E-02    rms(broyden)= 0.87302E-02
  rms(prec ) = 0.10496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1327
  0.2565  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56260038
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07372250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51888128
  PAW double counting   =      7191.22803680    -7207.76383368
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.25515423
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37328617 eV

  energy without entropy =     -157.37328617  energy(sigma->0) =     -157.37328617


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




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


    POTLOK:  cpu time      1.2492: real time      1.2558
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     15.9464: real time     16.0976
 BZINTS: Fermi energy:   -5.584132;   80.000000 electrons
         Band energy:-0.106824E+04;  BLOECHL correction:   -0.005198
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      2.1438: real time      2.1607
    MIXING:  cpu time      0.0447: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time     19.3955: real time     19.5709

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.7309602E-03  (-0.1602733E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3198172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067532      0.528399     -0.861119 electrons x Angstroem
 Tr[quadrupol]      -672.471607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191484 eV
 added-field ion interaction         13.917120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27374E-01    rms(broyden)= 0.27374E-01
  rms(prec ) = 0.32037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2527
  0.6653  0.0081  0.0847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.57405491
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.10237578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51942849
  PAW double counting   =      7191.26313291    -7207.79901465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.23914879
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37401713 eV

  energy without entropy =     -157.37401713  energy(sigma->0) =     -157.37401713


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




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


    POTLOK:  cpu time      1.2363: real time      1.2450
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     17.7089: real time     17.8710
 BZINTS: Fermi energy:   -5.585005;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004985
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      2.1278: real time      2.1459
    MIXING:  cpu time      0.0475: real time      0.0479
    --------------------------------------------
      LOOP:  cpu time     21.1323: real time     21.3215

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3498246E-03  (-0.9303778E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3211356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067225      0.528248     -0.860872 electrons x Angstroem
 Tr[quadrupol]      -672.467130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191374 eV
 added-field ion interaction         13.913120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14613E-01    rms(broyden)= 0.14613E-01
  rms(prec ) = 0.17761E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2684
  0.7346  0.1654  0.1654  0.0081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.57016536
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07903480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51873240
  PAW double counting   =      7191.22715586    -7207.76295441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.25763748
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37366731 eV

  energy without entropy =     -157.37366731  energy(sigma->0) =     -157.37366731


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




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


    POTLOK:  cpu time      1.2328: real time      1.2411
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     15.9777: real time     16.1036
 BZINTS: Fermi energy:   -5.585137;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004876
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      2.1338: real time      2.1507
    MIXING:  cpu time      0.0501: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time     19.4074: real time     19.5588

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1766037E-03  (-0.1913429E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3245200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066918      0.528096     -0.860624 electrons x Angstroem
 Tr[quadrupol]      -672.462444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191264 eV
 added-field ion interaction         13.909123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26599E-02    rms(broyden)= 0.26596E-02
  rms(prec ) = 0.36112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4910
  1.5191  0.6808  0.0081  0.1236  0.1236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56627784
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07267572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51872803
  PAW double counting   =      7191.22540068    -7207.76119401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.25993331
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37349071 eV

  energy without entropy =     -157.37349071  energy(sigma->0) =     -157.37349071


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




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


    POTLOK:  cpu time      1.2449: real time      1.2524
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     15.7391: real time     15.8603
 BZINTS: Fermi energy:   -5.585298;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004872
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      2.1414: real time      2.1555
    MIXING:  cpu time      0.0499: real time      0.0501
    --------------------------------------------
      LOOP:  cpu time     19.1864: real time     19.3295

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2116824E-05  (-0.3526447E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066980      0.528126     -0.860674 electrons x Angstroem
 Tr[quadrupol]      -672.463389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191286 eV
 added-field ion interaction         13.909928 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15261E-02    rms(broyden)= 0.15261E-02
  rms(prec ) = 0.20329E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6017
  1.8420  0.7730  0.7381  0.0081  0.1245  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56706056
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07042874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51869751
  PAW double counting   =      7191.22092181    -7207.75671928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.26293045
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37349282 eV

  energy without entropy =     -157.37349282  energy(sigma->0) =     -157.37349282


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




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


    POTLOK:  cpu time      1.2316: real time      1.2381
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     15.9760: real time     16.0941
 BZINTS: Fermi energy:   -5.585393;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004856
       DOS:  cpu time      0.0071: real time      0.0072
    CHARGE:  cpu time      2.1479: real time      2.1618
    MIXING:  cpu time      0.0474: real time      0.0476
    --------------------------------------------
      LOOP:  cpu time     19.4184: real time     19.5572

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1337525E-04  (-0.1113651E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3240759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067011      0.528142     -0.860699 electrons x Angstroem
 Tr[quadrupol]      -672.463964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191297 eV
 added-field ion interaction         13.910328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13928E-02    rms(broyden)= 0.13928E-02
  rms(prec ) = 0.16574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6707
  1.6923  0.9831  0.9831  0.7789  0.0081  0.1245  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56744983
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.06938220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51868159
  PAW double counting   =      7191.21732314    -7207.75312216
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.26433542
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37347945 eV

  energy without entropy =     -157.37347945  energy(sigma->0) =     -157.37347945


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




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


    POTLOK:  cpu time      1.2322: real time      1.2387
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     15.8740: real time     16.0060
 BZINTS: Fermi energy:   -5.585350;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004869
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      2.1307: real time      2.1512
    MIXING:  cpu time      0.0513: real time      0.0515
    --------------------------------------------
      LOOP:  cpu time     19.3013: real time     19.4607

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1940144E-04  (-0.1587062E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3230034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067049      0.528161     -0.860730 electrons x Angstroem
 Tr[quadrupol]      -672.464643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191311 eV
 added-field ion interaction         13.910828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36482E-02    rms(broyden)= 0.36481E-02
  rms(prec ) = 0.47493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  1.4958  1.1116  1.1116  0.9631  0.6547  0.1245  0.1245  0.0081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56793612
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07093138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51873521
  PAW double counting   =      7191.22234693    -7207.75815548
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.26333602
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37349885 eV

  energy without entropy =     -157.37349885  energy(sigma->0) =     -157.37349885


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




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


    POTLOK:  cpu time      1.2341: real time      1.2406
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     15.6836: real time     15.8030
 BZINTS: Fermi energy:   -5.585317;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004863
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      2.1455: real time      2.1597
    MIXING:  cpu time      0.0498: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     19.1259: real time     19.2663

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1247318E-04  (-0.8824942E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3237997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067006      0.528139     -0.860695 electrons x Angstroem
 Tr[quadrupol]      -672.463949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191295 eV
 added-field ion interaction         13.910269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34484E-03    rms(broyden)= 0.34479E-03
  rms(prec ) = 0.47132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  1.8151  1.1896  1.1896  0.9016  0.8655  0.6990  0.0081  0.1245  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56739204
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07116445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51877500
  PAW double counting   =      7191.22507320    -7207.76088420
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.26258374
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37348638 eV

  energy without entropy =     -157.37348638  energy(sigma->0) =     -157.37348638


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




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


    POTLOK:  cpu time      1.2339: real time      1.2400
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     15.5893: real time     15.7141
 BZINTS: Fermi energy:   -5.585305;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004870
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      2.1481: real time      2.1653
    MIXING:  cpu time      0.0583: real time      0.0586
    --------------------------------------------
      LOOP:  cpu time     19.0416: real time     19.1900

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.9817676E-05  (-0.1864741E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3234152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067017      0.528145     -0.860704 electrons x Angstroem
 Tr[quadrupol]      -672.464103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191299 eV
 added-field ion interaction         13.910414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18259E-02    rms(broyden)= 0.18259E-02
  rms(prec ) = 0.23959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9105
  2.0553  1.6493  1.6493  1.3136  0.8125  0.8125  0.0081  0.1245  0.1245  0.5557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56753306
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07140039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51880413
  PAW double counting   =      7191.22774682    -7207.76356078
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.26252481
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37349619 eV

  energy without entropy =     -157.37349619  energy(sigma->0) =     -157.37349619


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




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


    POTLOK:  cpu time      1.2320: real time      1.2400
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time     15.2327: real time     15.3720
 BZINTS: Fermi energy:   -5.585292;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004872
       DOS:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time     16.4889: real time     16.6363

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5131578E-06  (-0.5070124E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3234152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.067004      0.528138     -0.860694 electrons x Angstroem
 Tr[quadrupol]      -672.463823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191295 eV
 added-field ion interaction         13.910240 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56736422
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.07120777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51882170
  PAW double counting   =      7191.22942614    -7207.76523926
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1068.26256750
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37349671 eV

  energy without entropy =     -157.37349671  energy(sigma->0) =     -157.37349671


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




 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 -63.7076       2 -57.6736       3 -62.3300       4 -58.9468       5 -61.1945
       6 -57.1503       7 -60.0843       8 -64.4180       9 -43.1348      10 -41.2133
      11 -46.4809      12 -45.4089      13 -48.7074      14 -41.9425      15 -48.0156
      16 -44.2870      17 -75.9290      18 -73.6649      19 -77.1738      20 -72.5218
      21 -71.2398      22 -70.7275      23 -74.7747      24 -77.9053
 
 
 
 E-fermi :  -5.5853     XC(G=0):  -1.9025     alpha+bet : -0.8442

 Fermi energy:        -5.5852922264

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.0299      2.00000
      2     -26.2900      2.00000
      3     -25.0534      2.00000
      4     -23.8998      2.00000
      5     -22.7924      2.00000
      6     -21.6365      2.00000
      7     -20.3890      2.00000
      8     -19.8443      2.00000
      9     -18.8508      2.00000
     10     -18.1527      2.00000
     11     -16.9201      2.00000
     12     -15.8570      2.00000
     13     -14.7426      2.00000
     14     -13.5954      2.00000
     15     -13.2432      2.00000
     16     -13.1747      2.00000
     17     -12.9807      2.00000
     18     -12.4288      2.00000
     19     -12.3835      2.00000
     20     -12.2539      2.00000
     21     -12.2414      2.00000
     22     -11.6460      2.00000
     23     -11.1898      2.00000
     24     -11.0693      2.00000
     25     -11.0202      2.00000
     26     -10.0409      2.00000
     27      -9.9175      2.00000
     28      -9.8543      2.00000
     29      -8.9190      2.00000
     30      -8.8009      2.00000
     31      -8.7557      2.00000
     32      -7.8300      2.00000
     33      -7.6497      2.00000
     34      -7.6130      2.00000
     35      -6.4523      2.00000
     36      -6.4172      2.00000
     37      -6.3253      2.00000
     38      -5.7433      2.00000
     39      -5.6776      2.00000
     40      -5.6384      2.00000
     41      -5.6144      1.30192
     42      -5.6139      0.25831
     43      -5.2279      0.00000
     44      -5.0437      0.00000
     45      -4.8181      0.00000
     46      -4.5263      0.00000
     47      -4.2712      0.00000
     48      -4.1878      0.00000
     49      -3.8308      0.00000
     50      -3.4487      0.00000
     51      -2.9195      0.00000
     52      -2.8681      0.00000
     53      -2.8154      0.00000
     54      -2.0853      0.00000
     55      -1.9647      0.00000
     56      -1.7705      0.00000

 k-point     2 :       0.2000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -27.0286      2.00000
      2     -26.2903      2.00000
      3     -25.0533      2.00000
      4     -23.8997      2.00000
      5     -22.7923      2.00000
      6     -21.6365      2.00000
      7     -20.3884      2.00000
      8     -19.8454      2.00000
      9     -18.8531      2.00000
     10     -18.1597      2.00000
     11     -16.9265      2.00000
     12     -15.8640      2.00000
     13     -14.7498      2.00000
     14     -13.6033      2.00000
     15     -13.2650      2.00000
     16     -13.1140      2.00000
     17     -12.9956      2.00000
     18     -12.4304      2.00000
     19     -12.3909      2.00000
     20     -12.2515      2.00000
     21     -12.2187      2.00000
     22     -11.6516      2.00000
     23     -11.2024      2.00000
     24     -11.0369      2.00000
     25     -11.0187      2.00000
     26     -10.0551      2.00000
     27      -9.8807      2.00000
     28      -9.8581      2.00000
     29      -8.9319      2.00000
     30      -8.7698      2.00000
     31      -8.7560      2.00000
     32      -7.8441      2.00000
     33      -7.6217      2.00000
     34      -7.6100      2.00000
     35      -6.4753      2.00000
     36      -6.3926      2.00000
     37      -6.3259      2.00000
     38      -5.7369      2.00000
     39      -5.6782      2.00000
     40      -5.6101      2.00000
     41      -5.5479     -0.03087
     42      -5.3865     -0.02743
     43      -5.2662      0.00000
     44      -4.9670      0.00000
     45      -4.6111      0.00000
     46      -4.4033      0.00000
     47      -4.2725      0.00000
     48      -4.0900      0.00000
     49      -3.6159      0.00000
     50      -3.3757      0.00000
     51      -2.9587      0.00000
     52      -2.8816      0.00000
     53      -2.6790      0.00000
     54      -2.1137      0.00000
     55      -1.9401      0.00000
     56      -1.9190      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -27.0265      2.00000
      2     -26.2908      2.00000
      3     -25.0531      2.00000
      4     -23.8995      2.00000
      5     -22.7923      2.00000
      6     -21.6364      2.00000
      7     -20.3875      2.00000
      8     -19.8473      2.00000
      9     -18.8569      2.00000
     10     -18.1708      2.00000
     11     -16.9367      2.00000
     12     -15.8753      2.00000
     13     -14.7616      2.00000
     14     -13.6167      2.00000
     15     -13.2669      2.00000
     16     -13.0477      2.00000
     17     -13.0159      2.00000
     18     -12.4294      2.00000
     19     -12.4031      2.00000
     20     -12.2488      2.00000
     21     -12.1898      2.00000
     22     -11.6612      2.00000
     23     -11.2076      2.00000
     24     -11.0310      2.00000
     25     -10.9846      2.00000
     26     -10.0627      2.00000
     27      -9.8650      2.00000
     28      -9.8347      2.00000
     29      -8.9386      2.00000
     30      -8.7698      2.00000
     31      -8.7200      2.00000
     32      -7.8570      2.00000
     33      -7.6195      2.00000
     34      -7.5716      2.00000
     35      -6.4897      2.00000
     36      -6.3845      2.00000
     37      -6.3206      2.00000
     38      -5.7223      2.00000
     39      -5.6796      2.00000
     40      -5.6020      2.00000
     41      -5.5677      0.00000
     42      -5.1041      0.00000
     43      -4.7915      0.00000
     44      -4.6972      0.00000
     45      -4.3833      0.00000
     46      -4.2065      0.00000
     47      -3.8555      0.00000
     48      -3.5703      0.00000
     49      -3.5478      0.00000
     50      -3.4794      0.00000
     51      -3.1827      0.00000
     52      -3.0683      0.00000
     53      -2.9411      0.00000
     54      -2.7253      0.00000
     55      -2.6695      0.00000
     56      -2.3437      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0288      2.00000
      2     -26.2905      2.00000
      3     -25.0534      2.00000
      4     -23.8999      2.00000
      5     -22.7925      2.00000
      6     -21.6366      2.00000
      7     -20.3885      2.00000
      8     -19.8455      2.00000
      9     -18.8509      2.00000
     10     -18.1574      2.00000
     11     -16.9259      2.00000
     12     -15.8638      2.00000
     13     -14.7502      2.00000
     14     -13.6035      2.00000
     15     -13.2699      2.00000
     16     -13.1158      2.00000
     17     -12.9900      2.00000
     18     -12.4278      2.00000
     19     -12.3908      2.00000
     20     -12.2480      2.00000
     21     -12.2214      2.00000
     22     -11.6528      2.00000
     23     -11.1963      2.00000
     24     -11.0472      2.00000
     25     -11.0119      2.00000
     26     -10.0492      2.00000
     27      -9.8903      2.00000
     28      -9.8510      2.00000
     29      -8.9260      2.00000
     30      -8.7814      2.00000
     31      -8.7475      2.00000
     32      -7.8408      2.00000
     33      -7.6286      2.00000
     34      -7.6039      2.00000
     35      -6.4574      2.00000
     36      -6.4080      2.00000
     37      -6.3288      2.00000
     38      -5.7331      2.00000
     39      -5.6784      2.00000
     40      -5.6060      2.00000
     41      -5.5737      0.12024
     42      -5.4231     -0.02062
     43      -5.2672      0.00000
     44      -4.9956      0.00000
     45      -4.6456      0.00000
     46      -4.4414      0.00000
     47      -4.2735      0.00000
     48      -4.1212      0.00000
     49      -3.6337      0.00000
     50      -3.3817      0.00000
     51      -2.9877      0.00000
     52      -2.8896      0.00000
     53      -2.7046      0.00000
     54      -2.5256      0.00000
     55      -2.2810      0.00000
     56      -1.9856      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0287      2.00000
      2     -26.2904      2.00000
      3     -25.0535      2.00000
      4     -23.8998      2.00000
      5     -22.7925      2.00000
      6     -21.6366      2.00000
      7     -20.3886      2.00000
      8     -19.8454      2.00000
      9     -18.8535      2.00000
     10     -18.1544      2.00000
     11     -16.9191      2.00000
     12     -15.8570      2.00000
     13     -14.7438      2.00000
     14     -13.5976      2.00000
     15     -13.2327      2.00000
     16     -13.1941      2.00000
     17     -13.0123      2.00000
     18     -12.4141      2.00000
     19     -12.3832      2.00000
     20     -12.2650      2.00000
     21     -12.2164      2.00000
     22     -11.6460      2.00000
     23     -11.1826      2.00000
     24     -11.0689      2.00000
     25     -11.0183      2.00000
     26     -10.0355      2.00000
     27      -9.9182      2.00000
     28      -9.8537      2.00000
     29      -8.9121      2.00000
     30      -8.8021      2.00000
     31      -8.7548      2.00000
     32      -7.8268      2.00000
     33      -7.6532      2.00000
     34      -7.6043      2.00000
     35      -6.4587      2.00000
     36      -6.4060      2.00000
     37      -6.3266      2.00000
     38      -5.7253      2.00000
     39      -5.6780      2.00000
     40      -5.6028      2.00000
     41      -5.5032     -0.11706
     42      -5.3968     -0.02574
     43      -5.2061      0.00000
     44      -5.0205      0.00000
     45      -4.6295      0.00000
     46      -4.4151      0.00000
     47      -4.1922      0.00000
     48      -4.1512      0.00000
     49      -3.7024      0.00000
     50      -3.4189      0.00000
     51      -2.9575      0.00000
     52      -2.8928      0.00000
     53      -2.6964      0.00000
     54      -2.1105      0.00000
     55      -2.0956      0.00000
     56      -1.8730      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0270      2.00000
      2     -26.2908      2.00000
      3     -25.0533      2.00000
      4     -23.8997      2.00000
      5     -22.7924      2.00000
      6     -21.6366      2.00000
      7     -20.3878      2.00000
      8     -19.8469      2.00000
      9     -18.8573      2.00000
     10     -18.1625      2.00000
     11     -16.9256      2.00000
     12     -15.8642      2.00000
     13     -14.7508      2.00000
     14     -13.6061      2.00000
     15     -13.2551      2.00000
     16     -13.1348      2.00000
     17     -13.0346      2.00000
     18     -12.4153      2.00000
     19     -12.3903      2.00000
     20     -12.2467      2.00000
     21     -12.2058      2.00000
     22     -11.6518      2.00000
     23     -11.1917      2.00000
     24     -11.0316      2.00000
     25     -11.0244      2.00000
     26     -10.0462      2.00000
     27      -9.8785      2.00000
     28      -9.8627      2.00000
     29      -8.9224      2.00000
     30      -8.7690      2.00000
     31      -8.7579      2.00000
     32      -7.8391      2.00000
     33      -7.6217      2.00000
     34      -7.6050      2.00000
     35      -6.4784      2.00000
     36      -6.3937      2.00000
     37      -6.3193      2.00000
     38      -5.7111      2.00000
     39      -5.6782      2.00000
     40      -5.5975      2.10530
     41      -5.4214      0.00000
     42      -5.1575      0.00000
     43      -4.9121      0.00000
     44      -4.8912      0.00000
     45      -4.3462      0.00000
     46      -4.2339      0.00000
     47      -4.0678      0.00000
     48      -3.7804      0.00000
     49      -3.5311      0.00000
     50      -3.2560      0.00000
     51      -3.0127      0.00000
     52      -2.9034      0.00000
     53      -2.8752      0.00000
     54      -2.7439      0.00000
     55      -2.6006      0.00000
     56      -2.3564      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -27.0260      2.00000
      2     -26.2911      2.00000
      3     -25.0532      2.00000
      4     -23.8996      2.00000
      5     -22.7924      2.00000
      6     -21.6366      2.00000
      7     -20.3873      2.00000
      8     -19.8479      2.00000
      9     -18.8570      2.00000
     10     -18.1705      2.00000
     11     -16.9362      2.00000
     12     -15.8755      2.00000
     13     -14.7616      2.00000
     14     -13.6170      2.00000
     15     -13.2648      2.00000
     16     -13.0590      2.00000
     17     -13.0278      2.00000
     18     -12.4243      2.00000
     19     -12.4038      2.00000
     20     -12.2412      2.00000
     21     -12.1858      2.00000
     22     -11.6622      2.00000
     23     -11.2009      2.00000
     24     -11.0364      2.00000
     25     -10.9820      2.00000
     26     -10.0564      2.00000
     27      -9.8696      2.00000
     28      -9.8318      2.00000
     29      -8.9330      2.00000
     30      -8.7727      2.00000
     31      -8.7173      2.00000
     32      -7.8533      2.00000
     33      -7.6215      2.00000
     34      -7.5686      2.00000
     35      -6.4846      2.00000
     36      -6.3963      2.00000
     37      -6.3136      2.00000
     38      -5.7110      2.00000
     39      -5.6801      2.00000
     40      -5.5937      2.06441
     41      -5.5281      0.00000
     42      -5.0801      0.00000
     43      -4.7576      0.00000
     44      -4.3710      0.00000
     45      -4.0966      0.00000
     46      -3.9669      0.00000
     47      -3.9237      0.00000
     48      -3.7498      0.00000
     49      -3.3860      0.00000
     50      -3.3206      0.00000
     51      -3.2371      0.00000
     52      -3.2124      0.00000
     53      -3.1141      0.00000
     54      -3.0618      0.00000
     55      -2.8637      0.00000
     56      -2.7066      0.00000

 k-point     8 :      -0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0271      2.00000
      2     -26.2909      2.00000
      3     -25.0533      2.00000
      4     -23.8997      2.00000
      5     -22.7924      2.00000
      6     -21.6366      2.00000
      7     -20.3877      2.00000
      8     -19.8470      2.00000
      9     -18.8531      2.00000
     10     -18.1673      2.00000
     11     -16.9365      2.00000
     12     -15.8751      2.00000
     13     -14.7610      2.00000
     14     -13.6149      2.00000
     15     -13.2769      2.00000
     16     -13.0455      2.00000
     17     -13.0013      2.00000
     18     -12.4328      2.00000
     19     -12.4039      2.00000
     20     -12.2452      2.00000
     21     -12.1890      2.00000
     22     -11.6624      2.00000
     23     -11.2074      2.00000
     24     -11.0340      2.00000
     25     -10.9833      2.00000
     26     -10.0618      2.00000
     27      -9.8647      2.00000
     28      -9.8337      2.00000
     29      -8.9384      2.00000
     30      -8.7689      2.00000
     31      -8.7195      2.00000
     32      -7.8561      2.00000
     33      -7.6207      2.00000
     34      -7.5715      2.00000
     35      -6.4778      2.00000
     36      -6.3921      2.00000
     37      -6.3249      2.00000
     38      -5.7269      2.00000
     39      -5.6793      2.00000
     40      -5.6007      2.00000
     41      -5.5659     -0.03364
     42      -5.1846      0.00000
     43      -4.9896      0.00000
     44      -4.8244      0.00000
     45      -4.4810      0.00000
     46      -4.3525      0.00000
     47      -4.1214      0.00000
     48      -3.7397      0.00000
     49      -3.4691      0.00000
     50      -3.2069      0.00000
     51      -3.1110      0.00000
     52      -3.0756      0.00000
     53      -2.9393      0.00000
     54      -2.6682      0.00000
     55      -2.5618      0.00000
     56      -2.3996      0.00000

 k-point     9 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -27.0270      2.00000
      2     -26.2913      2.00000
      3     -25.0535      2.00000
      4     -23.8999      2.00000
      5     -22.7927      2.00000
      6     -21.6368      2.00000
      7     -20.3877      2.00000
      8     -19.8474      2.00000
      9     -18.8510      2.00000
     10     -18.1650      2.00000
     11     -16.9352      2.00000
     12     -15.8746      2.00000
     13     -14.7623      2.00000
     14     -13.6162      2.00000
     15     -13.2789      2.00000
     16     -13.0615      2.00000
     17     -12.9978      2.00000
     18     -12.4287      2.00000
     19     -12.4024      2.00000
     20     -12.2431      2.00000
     21     -12.1827      2.00000
     22     -11.6637      2.00000
     23     -11.2029      2.00000
     24     -11.0341      2.00000
     25     -10.9790      2.00000
     26     -10.0587      2.00000
     27      -9.8670      2.00000
     28      -9.8285      2.00000
     29      -8.9345      2.00000
     30      -8.7713      2.00000
     31      -8.7151      2.00000
     32      -7.8552      2.00000
     33      -7.6185      2.00000
     34      -7.5678      2.00000
     35      -6.4685      2.00000
     36      -6.4022      2.00000
     37      -6.3209      2.00000
     38      -5.7143      2.00000
     39      -5.6824      2.00000
     40      -5.5935      2.00000
     41      -5.5913      0.58704
     42      -5.1529      0.00000
     43      -4.8540      0.00000
     44      -4.8424      0.00000
     45      -4.4611      0.00000
     46      -4.2954      0.00000
     47      -3.9970      0.00000
     48      -3.8780      0.00000
     49      -3.7435      0.00000
     50      -3.6154      0.00000
     51      -3.2408      0.00000
     52      -3.1289      0.00000
     53      -3.0551      0.00000
     54      -2.9321      0.00000
     55      -2.7476      0.00000
     56      -2.5034      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -27.0273      2.00000
      2     -26.2911      2.00000
      3     -25.0535      2.00000
      4     -23.8999      2.00000
      5     -22.7927      2.00000
      6     -21.6368      2.00000
      7     -20.3879      2.00000
      8     -19.8470      2.00000
      9     -18.8536      2.00000
     10     -18.1589      2.00000
     11     -16.9246      2.00000
     12     -15.8639      2.00000
     13     -14.7514      2.00000
     14     -13.6060      2.00000
     15     -13.2621      2.00000
     16     -13.1367      2.00000
     17     -13.0277      2.00000
     18     -12.4138      2.00000
     19     -12.3902      2.00000
     20     -12.2502      2.00000
     21     -12.1978      2.00000
     22     -11.6535      2.00000
     23     -11.1838      2.00000
     24     -11.0532      2.00000
     25     -11.0063      2.00000
     26     -10.0389      2.00000
     27      -9.8957      2.00000
     28      -9.8475      2.00000
     29      -8.9152      2.00000
     30      -8.7881      2.00000
     31      -8.7416      2.00000
     32      -7.8353      2.00000
     33      -7.6353      2.00000
     34      -7.5912      2.00000
     35      -6.4525      2.00000
     36      -6.4159      2.00000
     37      -6.3224      2.00000
     38      -5.7069      2.00000
     39      -5.6806      2.00000
     40      -5.5881      2.06976
     41      -5.4545     -0.06361
     42      -5.1676      0.00000
     43      -5.0215      0.00000
     44      -4.9471      0.00000
     45      -4.4262      0.00000
     46      -4.2469      0.00000
     47      -4.1704      0.00000
     48      -3.8594      0.00000
     49      -3.5296      0.00000
     50      -3.2941      0.00000
     51      -3.0557      0.00000
     52      -3.0363      0.00000
     53      -2.9176      0.00000
     54      -2.7122      0.00000
     55      -2.6469      0.00000
     56      -2.4589      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -27.0268      2.00000
      2     -26.2911      2.00000
      3     -25.0535      2.00000
      4     -23.8999      2.00000
      5     -22.7926      2.00000
      6     -21.6368      2.00000
      7     -20.3878      2.00000
      8     -19.8473      2.00000
      9     -18.8576      2.00000
     10     -18.1571      2.00000
     11     -16.9181      2.00000
     12     -15.8574      2.00000
     13     -14.7439      2.00000
     14     -13.5997      2.00000
     15     -13.2249      2.00000
     16     -13.2180      2.00000
     17     -13.0570      2.00000
     18     -12.4043      2.00000
     19     -12.3808      2.00000
     20     -12.2427      2.00000
     21     -12.2092      2.00000
     22     -11.6469      2.00000
     23     -11.1659      2.00000
     24     -11.0647      2.00000
     25     -11.0293      2.00000
     26     -10.0207      2.00000
     27      -9.9138      2.00000
     28      -9.8640      2.00000
     29      -8.8980      2.00000
     30      -8.7945      2.00000
     31      -8.7647      2.00000
     32      -7.8185      2.00000
     33      -7.6457      2.00000
     34      -7.6079      2.00000
     35      -6.4488      2.00000
     36      -6.4172      2.00000
     37      -6.3240      2.00000
     38      -5.6946      2.00000
     39      -5.6766      2.00000
     40      -5.5862      1.84726
     41      -5.2152      0.00000
     42      -5.1609      0.00000
     43      -4.9163      0.00000
     44      -4.7397      0.00000
     45      -4.3904      0.00000
     46      -4.1438      0.00000
     47      -4.0089      0.00000
     48      -3.7876      0.00000
     49      -3.6453      0.00000
     50      -3.6350      0.00000
     51      -3.2713      0.00000
     52      -3.0060      0.00000
     53      -2.9208      0.00000
     54      -2.8264      0.00000
     55      -2.6567      0.00000
     56      -2.3380      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -27.0262      2.00000
      2     -26.2913      2.00000
      3     -25.0535      2.00000
      4     -23.8999      2.00000
      5     -22.7926      2.00000
      6     -21.6368      2.00000
      7     -20.3875      2.00000
      8     -19.8479      2.00000
      9     -18.8575      2.00000
     10     -18.1620      2.00000
     11     -16.9248      2.00000
     12     -15.8644      2.00000
     13     -14.7507      2.00000
     14     -13.6067      2.00000
     15     -13.2552      2.00000
     16     -13.1470      2.00000
     17     -13.0535      2.00000
     18     -12.4120      2.00000
     19     -12.3887      2.00000
     20     -12.2308      2.00000
     21     -12.2030      2.00000
     22     -11.6535      2.00000
     23     -11.1786      2.00000
     24     -11.0460      2.00000
     25     -11.0172      2.00000
     26     -10.0340      2.00000
     27      -9.8863      2.00000
     28      -9.8598      2.00000
     29      -8.9114      2.00000
     30      -8.7784      2.00000
     31      -8.7511      2.00000
     32      -7.8322      2.00000
     33      -7.6265      2.00000
     34      -7.5995      2.00000
     35      -6.4611      2.00000
     36      -6.4147      2.00000
     37      -6.3158      2.00000
     38      -5.6923      2.00000
     39      -5.6800      2.00000
     40      -5.5836      0.91388
     41      -5.3412      0.00000
     42      -5.0942      0.00000
     43      -4.8445      0.00000
     44      -4.2900      0.00000
     45      -4.1816      0.00000
     46      -4.1084      0.00000
     47      -3.9985      0.00000
     48      -3.7404      0.00000
     49      -3.5425      0.00000
     50      -3.3693      0.00000
     51      -3.2260      0.00000
     52      -3.1156      0.00000
     53      -3.1081      0.00000
     54      -3.0373      0.00000
     55      -2.8725      0.00000
     56      -2.7368      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -27.0263      2.00000
      2     -26.2914      2.00000
      3     -25.0534      2.00000
      4     -23.8999      2.00000
      5     -22.7926      2.00000
      6     -21.6368      2.00000
      7     -20.3874      2.00000
      8     -19.8480      2.00000
      9     -18.8534      2.00000
     10     -18.1669      2.00000
     11     -16.9353      2.00000
     12     -15.8750      2.00000
     13     -14.7620      2.00000
     14     -13.6166      2.00000
     15     -13.2722      2.00000
     16     -13.0669      2.00000
     17     -13.0172      2.00000
     18     -12.4246      2.00000
     19     -12.4031      2.00000
     20     -12.2410      2.00000
     21     -12.1776      2.00000
     22     -11.6636      2.00000
     23     -11.1985      2.00000
     24     -11.0397      2.00000
     25     -10.9766      2.00000
     26     -10.0546      2.00000
     27      -9.8721      2.00000
     28      -9.8262      2.00000
     29      -8.9310      2.00000
     30      -8.7749      2.00000
     31      -8.7127      2.00000
     32      -7.8527      2.00000
     33      -7.6227      2.00000
     34      -7.5640      2.00000
     35      -6.4718      2.00000
     36      -6.4071      2.00000
     37      -6.3132      2.00000
     38      -5.7067      2.00000
     39      -5.6828      2.00000
     40      -5.5872      1.98489
     41      -5.5395     -0.15392
     42      -5.1172      0.00000
     43      -4.7858      0.00000
     44      -4.4095      0.00000
     45      -4.2595      0.00000
     46      -4.2064      0.00000
     47      -4.0638      0.00000
     48      -3.8899      0.00000
     49      -3.4920      0.00000
     50      -3.3941      0.00000
     51      -3.3001      0.00000
     52      -3.1865      0.00000
     53      -3.1301      0.00000
     54      -2.9226      0.00000
     55      -2.7984      0.00000
     56      -2.7841      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
 10.562  14.053   0.001  -0.001   0.001  -0.004   0.006  -0.008
 14.053  18.698   0.001  -0.001   0.002  -0.005   0.007  -0.011
  0.001   0.001  -4.633   0.007  -0.009   9.060  -0.011   0.014
 -0.001  -0.001   0.007  -4.641   0.015  -0.011   9.071  -0.023
  0.001   0.002  -0.009   0.015  -4.647   0.014  -0.023   9.081
 -0.004  -0.005   9.060  -0.011   0.014 -19.869   0.017  -0.021
  0.006   0.007  -0.011   9.071  -0.023   0.017 -19.887   0.035
 -0.008  -0.011   0.014  -0.023   9.081  -0.021   0.035 -19.901
 total augmentation occupancy for first ion, spin component:           1
  8.629  -3.883   0.434  -0.669   0.874   0.081  -0.126   0.163
 -3.883   1.867  -0.266   0.407  -0.534  -0.049   0.076  -0.098
  0.434  -0.266   1.362  -0.229   0.285   0.096  -0.037   0.045
 -0.669   0.407  -0.229   1.595  -0.463  -0.037   0.134  -0.074
  0.874  -0.534   0.285  -0.463   1.797   0.045  -0.074   0.165
  0.081  -0.049   0.096  -0.037   0.045   0.008  -0.005   0.007
 -0.126   0.076  -0.037   0.134  -0.074  -0.005   0.013  -0.011
  0.163  -0.098   0.045  -0.074   0.165   0.007  -0.011   0.018


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


    CHARGE:  cpu time      2.1455: real time      2.1599
    FORLOC:  cpu time      0.1891: real time      0.1898
    FORNL :  cpu time      2.1703: real time      2.1880
    STRESS:  cpu time     11.0145: real time     11.0995
    FORCOR:  cpu time      1.3275: real time      1.3341
    FORHAR:  cpu time      0.4923: real time      0.4947
    MIXING:  cpu time      0.0557: real time      0.0560
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.31382

 E6    (eV) :    -0.9750
 E8    (eV) :    -0.3388
 % E8        : 25.79
    FORVDW:  cpu time      0.0716: real time      0.0719

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.84842    16.84842    16.84842
  Ewald   49790.77979 48894.08881-50437.98255   622.19227  -493.17197 -1040.56938
  Hartree 50144.46212 49909.72864-49031.76464   176.34779  -137.80868  -305.39264
  E(xc)    -306.55618  -311.05057  -308.71709     3.01745    -2.37174    -4.90635
  Local  ************-99761.84463 98569.14999  -727.46795   572.47787  1227.25221
  n-local  -133.45639  -115.66675  -125.15936   -11.59998     9.13083    18.34544
  augment     4.31272     4.27203     4.23379     0.02194     0.02340     0.06151
  Kinetic  1272.59013  1366.32417  1314.40625   -61.76935    51.00606   103.69397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.57754    -1.65378    -1.28525     0.06134    -0.02858    -0.08973
  -------------------------------------------------------------------------------------
  Total       2.13472     1.04632    -0.27046     0.80350    -0.74280    -1.60496
  in kB       2.02234     0.99124    -0.25622     0.76120    -0.70370    -1.52048
  external pressure =        0.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1691.20
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors
     5.846349083  6.376181981 88.475052316     0.248841019  0.210234001  0.019292056


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E+03 0.529E+02 -.559E+03   -.107E+03 -.543E+02 0.562E+03   0.276E+01 0.138E+01 -.187E+01   -.253E-03 -.965E-04 -.292E-01
   0.984E+02 0.458E+02 0.325E+03   -.102E+03 -.476E+02 -.321E+03   0.353E+01 0.175E+01 -.243E+01   0.179E-02 0.506E-04 -.183E-01
   0.954E+02 0.437E+02 -.394E+03   -.992E+02 -.456E+02 0.398E+03   0.397E+01 0.196E+01 -.278E+01   -.642E-04 -.170E-03 -.276E-01
   0.975E+02 0.502E+02 0.155E+03   -.101E+03 -.521E+02 -.152E+03   0.390E+01 0.194E+01 -.272E+01   -.657E-03 0.513E-03 -.237E-01
   0.982E+02 0.492E+02 -.207E+03   -.102E+03 -.510E+02 0.210E+03   0.380E+01 0.186E+01 -.272E+01   0.294E-04 0.711E-04 -.270E-01
   0.103E+03 0.525E+02 0.468E+03   -.107E+03 -.545E+02 -.464E+03   0.374E+01 0.181E+01 -.276E+01   0.221E-01 0.106E-01 -.167E-01
   0.982E+02 0.485E+02 -.293E+02   -.102E+03 -.503E+02 0.329E+02   0.384E+01 0.189E+01 -.272E+01   0.184E-03 -.798E-04 -.275E-01
   0.107E+03 0.521E+02 -.678E+03   -.110E+03 -.535E+02 0.681E+03   0.272E+01 0.133E+01 -.195E+01   0.958E-03 0.678E-03 -.323E-01
   0.237E+02 0.119E+02 0.152E+02   -.277E+02 -.139E+02 -.121E+02   0.438E+01 0.217E+01 -.342E+01   -.160E-03 0.324E-04 -.648E-02
   0.269E+02 0.142E+02 0.101E+03   -.310E+02 -.162E+02 -.976E+02   0.438E+01 0.216E+01 -.346E+01   0.481E-02 0.250E-02 -.557E-02
   0.216E+02 0.957E+01 -.120E+03   -.256E+02 -.116E+02 0.123E+03   0.438E+01 0.217E+01 -.343E+01   -.201E-03 -.126E-03 -.694E-02
   0.240E+02 0.123E+02 -.744E+02   -.280E+02 -.142E+02 0.775E+02   0.437E+01 0.217E+01 -.342E+01   0.460E-04 0.531E-04 -.678E-02
   0.346E+02 0.167E+02 -.185E+03   -.384E+02 -.186E+02 0.189E+03   0.433E+01 0.214E+01 -.344E+01   0.513E-03 0.293E-03 -.852E-02
   0.242E+02 0.113E+02 0.589E+02   -.282E+02 -.133E+02 -.557E+02   0.437E+01 0.216E+01 -.342E+01   0.304E-03 -.129E-03 -.638E-02
   0.340E+02 0.166E+02 -.164E+03   -.377E+02 -.185E+02 0.167E+03   0.433E+01 0.215E+01 -.341E+01   -.226E-04 -.249E-04 -.762E-02
   0.241E+02 0.119E+02 -.302E+02   -.281E+02 -.139E+02 0.333E+02   0.438E+01 0.217E+01 -.342E+01   0.309E-04 0.647E-05 -.678E-02
   -.998E+02 -.515E+02 -.187E+03   0.128E+03 0.657E+02 0.164E+03   -.280E+02 -.138E+02 0.241E+02   0.678E-04 -.834E-04 -.340E-01
   -.101E+03 -.510E+02 0.265E+03   0.130E+03 0.652E+02 -.288E+03   -.280E+02 -.139E+02 0.241E+02   -.879E-04 -.748E-03 -.351E-01
   -.102E+03 -.468E+02 -.400E+03   0.131E+03 0.611E+02 0.377E+03   -.283E+02 -.140E+02 0.243E+02   0.127E-04 0.209E-03 -.353E-01
   -.970E+02 -.435E+02 0.499E+03   0.125E+03 0.575E+02 -.522E+03   -.278E+02 -.137E+02 0.240E+02   0.125E-02 0.174E-02 -.255E-01
   -.113E+03 -.577E+02 0.705E+03   0.144E+03 0.726E+02 -.729E+03   -.291E+02 -.144E+02 0.248E+02   -.423E-02 -.317E-02 -.519E-02
   -.117E+03 -.571E+02 0.845E+03   0.148E+03 0.723E+02 -.870E+03   -.297E+02 -.146E+02 0.249E+02   -.254E-01 -.583E-02 0.301E-01
   -.101E+03 -.500E+02 0.433E+02   0.130E+03 0.642E+02 -.662E+02   -.280E+02 -.139E+02 0.241E+02   -.213E-03 -.629E-04 -.337E-01
   -.110E+03 -.562E+02 -.584E+03   0.139E+03 0.706E+02 0.562E+03   -.282E+02 -.141E+02 0.237E+02   -.157E-02 -.453E-03 -.369E-01
 -----------------------------------------------------------------------------------------------
   0.173E+03 0.856E+02 -.132E+03   -.199E-12 0.711E-13 -.455E-12   -.164E+03 -.811E+02 0.147E+03   -.698E-03 0.576E-02 -.433E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -37.13023    -18.37847     29.95092        -0.463632     -0.229990      0.482723
    -24.95492    -11.77181     23.73160        -0.438031     -0.222341      0.454665
    -31.12301    -14.82485     28.70706        -0.204847     -0.099053      0.290322
    -30.96214    -15.32543     24.97546        -0.180599     -0.099644      0.209653
    -34.04618    -16.85195     27.46319        -0.217482     -0.108131      0.275456
    -27.87809    -13.79891     22.48773        -0.745385     -0.360501      0.699208
    -28.03896    -13.29833     26.21933        -0.215895     -0.106497      0.278061
    -34.20706    -16.35137     31.19479        -0.611138     -0.278728      0.628038
    -31.75557    -15.71815     25.61548        -0.014391     -0.014315     -0.874816
    -28.67152    -14.19163     23.12775        -0.072933     -0.039604     -0.768817
    -31.91644    -15.21758     29.34707        -0.063556     -0.032208     -0.809819
    -34.83961    -17.24467     28.10321         0.005233      0.000434     -0.888270
    -35.00048    -16.74410     31.83481         0.147889      0.062812     -0.859165
    -25.74835    -12.16454     24.37161         0.001669     -0.001463     -0.869180
    -37.92366    -18.77119     30.59094         0.159096      0.070978     -0.951211
    -28.83239    -13.69106     26.85934        -0.015779     -0.012877     -0.874859
    -30.28055    -14.40786     28.02750         0.247002      0.134715      0.596163
    -27.19651    -12.88134     25.53977         0.218720      0.110098      0.608770
    -36.28777    -17.96147     29.27136         0.165177      0.088598      0.616519
    -30.11968    -14.90843     24.29590         0.219528      0.113271      0.595231
    -24.11246    -11.35482     23.05203         0.602801      0.306267      0.262793
    -27.03564    -13.38191     21.80817         0.926730      0.449384     -0.112195
    -33.20373    -16.43495     26.78363         0.225255      0.115924      0.601856
    -33.36460    -15.93438     30.51523         0.324569      0.152871      0.408872
 -----------------------------------------------------------------------------------
    total drift:                                9.133642      4.520805     14.092635


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.68731486 eV

  energy  without entropy=     -158.68731486  energy(sigma->0) =     -158.68731486
 


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


    POTLOK:  cpu time      1.2400: real time      1.2471


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


 writing wavefunctions
     LOOP+:  cpu time    302.4927: real time    304.8210
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.585292;   80.000000 electrons
         Band energy:-0.106826E+04;  BLOECHL correction:   -0.004872

 total amount of memory used by VASP MPI-rank0   414507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      74822. kBytes
   fftplans  :      84299. kBytes
   grid      :     149587. kBytes
   one-center:         18. kBytes
   wavefun   :      75781. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      378.975
                            User time (sec):      325.255
                          System time (sec):       53.720
                         Elapsed time (sec):      382.243
  
                   Maximum memory used (kb):      821556.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       177687
                          Major page faults:          126
                 Voluntary context switches:         1417
