 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:29:09
 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  0.644-  17 1.09  29 1.16
   2  0.500  0.500  0.544-  15 1.09  35 1.16
   3  0.000  0.000  0.494-  16 1.09  30 1.16
   4  0.500  0.500  0.494-  19 1.09  27 1.16
   5  0.000  0.000  0.544-  13 1.09  28 1.16
   6  0.000  0.000  0.594-  23 1.09  25 1.16
   7  0.500  0.500  0.644-  22 1.09  36 1.16
   8  0.000  0.000  0.443-  20 1.09  32 1.16
   9  0.500  0.500  0.594-  14 1.09  26 1.16
  10  0.000  0.000  0.393-  18 1.09  34 1.16
  11  0.500  0.500  0.393-  21 1.09  33 1.16
  12  0.500  0.500  0.443-  24 1.09  31 1.16
  13  0.000  0.000  0.557-   5 1.09
  14  0.500  0.500  0.607-   9 1.09
  15  0.500  0.500  0.557-   2 1.09
  16  0.000  0.000  0.506-   3 1.09
  17  0.000  0.000  0.657-   1 1.09
  18  0.000  0.000  0.406-  10 1.09
  19  0.500  0.500  0.506-   4 1.09
  20  0.000  0.000  0.456-   8 1.09
  21  0.500  0.500  0.406-  11 1.09
  22  0.500  0.500  0.657-   7 1.09
  23  0.000  0.000  0.607-   6 1.09
  24  0.500  0.500  0.456-  12 1.09
  25  0.000  0.000  0.580-   6 1.16
  26  0.500  0.500  0.580-   9 1.16
  27  0.500  0.500  0.480-   4 1.16
  28  0.000  0.000  0.530-   5 1.16
  29  0.000  0.000  0.630-   1 1.16
  30  0.000  0.000  0.480-   3 1.16
  31  0.500  0.500  0.430-  12 1.16
  32  0.000  0.000  0.430-   8 1.16
  33  0.500  0.500  0.380-  11 1.16
  34  0.000  0.000  0.380-  10 1.16
  35  0.500  0.500  0.530-   2 1.16
  36  0.500  0.500  0.630-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     9.9768383314
 COS(beta)  =    -0.0470914827
  
  Lattice vectors:
  
 A1 = (   5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.7467557543,   0.0000000000, -58.2633693361)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     9.9768383314
 COS(beta)  =    -0.0470914827
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   2.7467557543,  -0.0000000000,  58.2633693361)
 
   2 primitive cells build up your supercell.
 

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


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


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     0.8136025509
 C/A-ratio  =     9.9768383314
 COS(beta)  =    -0.0470914827
  
  Lattice vectors:
  
 A1 = (  -2.9231745416,   2.3783022638,   0.0000000000)
 A2 = (  -2.9231745416,  -2.3783022638,   0.0000000000)
 A3 = (   2.7467557543,  -0.0000000000,  58.2633693361)
 
   2 primitive cells build up your supercell.
 

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :     810.1163

  direct lattice vectors                    reciprocal lattice vectors
    -2.923174542  2.378302264  0.000000000    -0.171046919  0.210234001  0.008063799
    -2.923174542 -2.378302264  0.000000000    -0.171046919 -0.210234001  0.008063799
     2.746755754 -0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  length of vectors
     3.768457384  3.768457384 58.328079632     0.271146471  0.271146471  0.017163443

  position of ions in fractional coordinates (direct lattice)
     0.082273905  0.082273905  0.643843082
     0.980168400  0.980168400  0.543651673
     0.429115647  0.429115647  0.493555968
     0.531221153  0.531221153  0.593747378
     0.878062895  0.878062895  0.443460263
     0.327010142  0.327010142  0.393364558
     0.121937105  0.121937105  0.556539737
     0.672989858  0.672989858  0.606635442
     0.570884353  0.570884353  0.506444032
     0.224042610  0.224042610  0.656731146
     0.468778847  0.468778847  0.406252622
     0.019831600  0.019831600  0.456348327
     0.380692409  0.380692409  0.580062946
     0.278586904  0.278586904  0.479871537
     0.829639656  0.829639656  0.529967241
     0.931745161  0.931745161  0.630158651
     0.727534151  0.727534151  0.429775832
     0.176481399  0.176481399  0.379680127

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034209384  0.000000000  0.036146814     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017163443     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.017163443

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209  0.000000  0.036147      2.000000
  0.068419  0.000000  0.072294      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.034209  0.042047  0.036147      4.000000
  0.068419  0.042047  0.072294      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.034209  0.084094  0.036147      4.000000
  0.068419  0.084094  0.072294      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18571
   dimension x,y,z NGX =    60 NGY =   48 NGZ =  840
   dimension x,y,z NGXF=   120 NGYF=   96 NGZF= 1680
   support grid    NGXF=   120 NGYF=   96 NGZF= 1680
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.78, 16.48 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.55, 32.95 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 11.64207.34*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 =     120.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -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 =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      45.01       303.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.687505  1.299197  6.430980  0.472664
  Thomas-Fermi vector in A             =   1.768039
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     1620.23
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -61.563084161  0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  length of vectors
     5.846349083  4.756604528 84.762217631     0.248841019  0.210234001  0.017163443


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1620.23
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -61.563084161  0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938  0.00000000  0.03614681       0.080
   0.06841877  0.00000000  0.07229363       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.03420938  0.04204680  0.03614681       0.160
   0.06841877  0.04204680  0.07229363       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.03420938  0.08409360  0.03614681       0.160
   0.06841877  0.08409360  0.07229363       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000 -0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.64384308
   0.50000000  0.50000000  0.54365167
   0.00000000  0.00000000  0.49355597
   0.50000000  0.50000000  0.49355597
   0.00000000  0.00000000  0.54365167
   0.00000000  0.00000000  0.59374738
   0.50000000  0.50000000  0.64384308
   0.00000000  0.00000000  0.44346026
   0.50000000  0.50000000  0.59374738
   0.00000000  0.00000000  0.39336456
   0.50000000  0.50000000  0.39336456
   0.50000000  0.50000000  0.44346026
   0.00000000  0.00000000  0.55653974
   0.50000000  0.50000000  0.60663544
   0.50000000  0.50000000  0.55653974
   0.00000000  0.00000000  0.50644403
   0.00000000  0.00000000  0.65673115
   0.00000000  0.00000000  0.40625262
   0.50000000  0.50000000  0.50644403
   0.00000000  0.00000000  0.45634833
   0.50000000  0.50000000  0.40625262
   0.50000000  0.50000000  0.65673115
   0.00000000  0.00000000  0.60663544
   0.50000000  0.50000000  0.45634833
   0.00000000  0.00000000  0.58006295
   0.50000000  0.50000000  0.58006295
   0.50000000  0.50000000  0.47987154
   0.00000000  0.00000000  0.52996724
   0.00000000  0.00000000  0.63015865
   0.00000000  0.00000000  0.47987154
   0.50000000  0.50000000  0.42977583
   0.00000000  0.00000000  0.42977583
   0.50000000  0.50000000  0.37968013
   0.00000000  0.00000000  0.37968013
   0.50000000  0.50000000  0.52996724
   0.50000000  0.50000000  0.63015865
 
 position of ions in cartesian coordinates  (Angst):
 -39.63696586  0.00000000 37.51246730
 -30.54569914  2.37830226 31.67497820
 -30.38482759  0.00000000 28.75623365
 -27.46165305  2.37830226 28.75623365
 -33.46887368  0.00000000 31.67497820
 -36.55291977  0.00000000 34.59372275
 -36.71379132  2.37830226 37.51246730
 -27.30078150  0.00000000 25.83748910
 -33.62974523  2.37830226 34.59372275
 -24.21673541  0.00000000 22.91874455
 -21.29356087  2.37830226 22.91874455
 -24.37760696  2.37830226 25.83748910
 -34.26230266  0.00000000 32.42588024
 -34.42317420  2.37830226 35.34462479
 -31.33912812  2.37830226 32.42588024
 -31.17825657  0.00000000 29.50713569
 -40.43039484  0.00000000 38.26336934
 -25.01016439  0.00000000 23.66964659
 -28.25508203  2.37830226 29.50713569
 -28.09421048  0.00000000 26.58839114
 -22.08698985  2.37830226 23.66964659
 -37.50722029  2.37830226 38.26336934
 -37.34634875  0.00000000 35.34462479
 -25.17103594  2.37830226 26.58839114
 -35.71046398  0.00000000 33.79642168
 -32.78728944  2.37830226 33.79642168
 -26.61919726  2.37830226 27.95893258
 -32.62641789  0.00000000 30.87767713
 -38.79451007  0.00000000 36.71516623
 -29.54237180  0.00000000 27.95893258
 -23.53515117  2.37830226 25.04018803
 -26.45832571  0.00000000 25.04018803
 -20.45110508  2.37830226 22.12144348
 -23.37427962  0.00000000 22.12144348
 -29.70324335  2.37830226 30.87767713
 -35.87133553  2.37830226 36.71516623
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   99513
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:   99474
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   99297
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   99429
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:   99353
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   99330
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   99220
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:   99266
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   99319

 maximum and minimum number of plane-waves per node :     24914    24786

 maximum number of plane-waves:     99513
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   11   IZMAX=  207
   IXMIN=  -14   IYMIN=  -12   IZMIN= -207


 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   326456. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      57305. kBytes
   fftplans  :      60457. kBytes
   grid      :     106852. kBytes
   one-center:         27. kBytes
   wavefun   :      71815. kBytes
 
     INWAV:  cpu time      3.4070: real time      3.4352
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 23   NGZ =415
  (NGX  =120   NGY  = 96   NGZ  =***)
  gives a total of 276805 points

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


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


 Maximum index for augmentation-charges         1450 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.151
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 1x17

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.8842: real time      0.8900
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time     21.3430: real time     21.5313
 BZINTS: Fermi energy:   -4.988341;  120.000000 electrons
         Band energy:-0.153736E+04;  BLOECHL correction:   -0.010399
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      1.9020: real time      1.9166
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     24.1803: real time     24.3893

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2366732E+03  (-0.2552137E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5062019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988317      0.000000     -0.935345 electrons x Angstroem
 Tr[quadrupol]      -797.779832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157944 eV
 added-field ion interaction         20.173194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42266E-02    rms(broyden)= 0.42266E-02
  rms(prec ) = 0.56300E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.58471586
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.10329347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11966646
  PAW double counting   =     10798.79859483   -10823.67687301
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.36236748
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67315311 eV

  energy without entropy =     -236.67315311  energy(sigma->0) =     -236.67315311


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




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


    POTLOK:  cpu time      0.8770: real time      0.8826
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time     22.0830: real time     22.2702
 BZINTS: Fermi energy:   -5.001372;  120.000000 electrons
         Band energy:-0.153752E+04;  BLOECHL correction:   -0.006848
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.8795: real time      1.8920
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     24.8895: real time     25.0951

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1139858E-02  (-0.2070225E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5150003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.986290      0.000000     -0.933426 electrons x Angstroem
 Tr[quadrupol]      -797.767383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157297 eV
 added-field ion interaction         20.131819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47502E-01    rms(broyden)= 0.47502E-01
  rms(prec ) = 0.62894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0802
  0.0802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.54398749
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113595.89786616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11120374
  PAW double counting   =     10798.26621049   -10823.14372655
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.51822595
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67201325 eV

  energy without entropy =     -236.67201325  energy(sigma->0) =     -236.67201325


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




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


    POTLOK:  cpu time      0.8756: real time      0.8814
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time     21.8752: real time     22.0655
 BZINTS: Fermi energy:   -4.989726;  120.000000 electrons
         Band energy:-0.153737E+04;  BLOECHL correction:   -0.010231
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.9076: real time      1.9221
    MIXING:  cpu time      0.0306: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time     24.7062: real time     24.9170

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8475868E-03  (-0.9588637E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988124      0.000000     -0.935161 electrons x Angstroem
 Tr[quadrupol]      -797.778863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157882 eV
 added-field ion interaction         20.169240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23784E-02    rms(broyden)= 0.23758E-02
  rms(prec ) = 0.32469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2677
  0.4577  0.0778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.58082311
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.09553012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11940572
  PAW double counting   =     10798.76065079   -10823.63888060
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.36573343
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67286084 eV

  energy without entropy =     -236.67286084  energy(sigma->0) =     -236.67286084


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




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


    POTLOK:  cpu time      0.8747: real time      0.8813
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     20.5044: real time     20.6895
 BZINTS: Fermi energy:   -4.990120;  120.000000 electrons
         Band energy:-0.153736E+04;  BLOECHL correction:   -0.010119
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.8761: real time      1.8901
    MIXING:  cpu time      0.0316: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     23.3029: real time     23.5088

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1042837E-03  (-0.4753474E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5102376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988003      0.000000     -0.935047 electrons x Angstroem
 Tr[quadrupol]      -797.778037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157844 eV
 added-field ion interaction         20.166778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22412E-01    rms(broyden)= 0.22412E-01
  rms(prec ) = 0.29580E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2544
  0.6106  0.0940  0.0585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57840005
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.09544462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11965396
  PAW double counting   =     10798.72100543   -10823.59930116
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.36347390
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67275656 eV

  energy without entropy =     -236.67275656  energy(sigma->0) =     -236.67275656


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




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


    POTLOK:  cpu time      0.8770: real time      0.8824
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time     16.6510: real time     16.7890
 BZINTS: Fermi energy:   -4.989802;  120.000000 electrons
         Band energy:-0.153736E+04;  BLOECHL correction:   -0.010201
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      1.8839: real time      1.8971
    MIXING:  cpu time      0.0312: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     19.4685: real time     19.6256

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.6247092E-04  (-0.2358402E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5065699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988064      0.000000     -0.935105 electrons x Angstroem
 Tr[quadrupol]      -797.778268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157864 eV
 added-field ion interaction         20.168029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24729E-02    rms(broyden)= 0.24719E-02
  rms(prec ) = 0.32064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4156
  1.0282  0.4802  0.0944  0.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57963171
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.09794315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11979528
  PAW double counting   =     10798.72687904   -10823.60515839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.36242721
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67281903 eV

  energy without entropy =     -236.67281903  energy(sigma->0) =     -236.67281903


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




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


    POTLOK:  cpu time      0.8743: real time      0.8807
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time     17.6185: real time     17.7838
 BZINTS: Fermi energy:   -4.989906;  120.000000 electrons
         Band energy:-0.153736E+04;  BLOECHL correction:   -0.010195
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.8713: real time      1.8840
    MIXING:  cpu time      0.0326: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     20.4166: real time     20.6015

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1412794E-04  (-0.2137670E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988051      0.000000     -0.935093 electrons x Angstroem
 Tr[quadrupol]      -797.778387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157859 eV
 added-field ion interaction         20.167765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22401E-02    rms(broyden)= 0.22401E-02
  rms(prec ) = 0.29582E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6341
  1.6219  0.6970  0.6970  0.0948  0.0598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57937139
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.10026520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11979223
  PAW double counting   =     10798.74160874   -10823.61988903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.35982672
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67280490 eV

  energy without entropy =     -236.67280490  energy(sigma->0) =     -236.67280490


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




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


    POTLOK:  cpu time      0.8767: real time      0.8822
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     15.1207: real time     15.2566
 BZINTS: Fermi energy:   -4.989998;  120.000000 electrons
         Band energy:-0.153736E+04;  BLOECHL correction:   -0.010174
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      1.8849: real time      1.9016
    MIXING:  cpu time      0.0336: real time      0.0338
    --------------------------------------------
      LOOP:  cpu time     17.9347: real time     18.0931

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1949509E-04  (-0.9488609E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5102033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988026      0.000000     -0.935068 electrons x Angstroem
 Tr[quadrupol]      -797.778450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157851 eV
 added-field ion interaction         20.167239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22015E-01    rms(broyden)= 0.22015E-01
  rms(prec ) = 0.29028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  1.6555  0.9337  0.9337  0.6075  0.0953  0.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57885419
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.10312066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11987394
  PAW double counting   =     10798.77408197   -10823.65238658
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.35649196
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67278540 eV

  energy without entropy =     -236.67278540  energy(sigma->0) =     -236.67278540


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




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


    POTLOK:  cpu time      0.8735: real time      0.8800
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     15.2557: real time     15.4150
 BZINTS: Fermi energy:   -4.989830;  120.000000 electrons
         Band energy:-0.153736E+04;  BLOECHL correction:   -0.010204
       DOS:  cpu time      0.0084: real time      0.0086
    CHARGE:  cpu time      1.8673: real time      1.8814
    MIXING:  cpu time      0.0320: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     18.0455: real time     18.2258

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3644921E-04  (-0.2557779E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988059      0.000000     -0.935100 electrons x Angstroem
 Tr[quadrupol]      -797.778580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157862 eV
 added-field ion interaction         20.167929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23798E-02    rms(broyden)= 0.23789E-02
  rms(prec ) = 0.31394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  1.5715  1.0106  1.0106  0.6097  0.0953  0.0599  0.3576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57953248
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.10353683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11989915
  PAW double counting   =     10798.76805237   -10823.64634361
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.35682911
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67282185 eV

  energy without entropy =     -236.67282185  energy(sigma->0) =     -236.67282185


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




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


    POTLOK:  cpu time      0.8753: real time      0.8818
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     14.8605: real time     14.9878
 BZINTS: Fermi energy:   -4.989842;  120.000000 electrons
         Band energy:-0.153735E+04;  BLOECHL correction:   -0.010203
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.8881: real time      1.9048
    MIXING:  cpu time      0.0349: real time      0.0351
    --------------------------------------------
      LOOP:  cpu time     17.6762: real time     17.8270

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.2335582E-05  (-0.2131434E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988053      0.000000     -0.935094 electrons x Angstroem
 Tr[quadrupol]      -797.778674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157860 eV
 added-field ion interaction         20.167790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23621E-02    rms(broyden)= 0.23620E-02
  rms(prec ) = 0.31175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8382
  1.7584  1.7584  0.8513  0.8513  0.7415  0.5894  0.0953  0.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57939649
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.10566044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11995686
  PAW double counting   =     10798.78466263   -10823.66294835
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.35463040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67281952 eV

  energy without entropy =     -236.67281952  energy(sigma->0) =     -236.67281952


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




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


    POTLOK:  cpu time      0.8750: real time      0.8813
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     15.8294: real time     15.9654
 BZINTS: Fermi energy:   -4.989861;  120.000000 electrons
         Band energy:-0.153735E+04;  BLOECHL correction:   -0.010201
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      1.8702: real time      1.8836
    MIXING:  cpu time      0.0324: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     18.6252: real time     18.7812

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4241145E-05  (-0.7574716E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066205 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988044      0.000000     -0.935086 electrons x Angstroem
 Tr[quadrupol]      -797.778833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157857 eV
 added-field ion interaction         20.167607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23314E-02    rms(broyden)= 0.23314E-02
  rms(prec ) = 0.30806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8992
  2.0180  2.0180  0.0599  0.0953  0.8805  0.8805  0.7866  0.7866  0.5673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57921601
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.10866287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12001535
  PAW double counting   =     10798.79674354   -10823.67502947
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.35150152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67281528 eV

  energy without entropy =     -236.67281528  energy(sigma->0) =     -236.67281528


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




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


    POTLOK:  cpu time      0.8747: real time      0.8816
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     14.6999: real time     14.8395
 BZINTS: Fermi energy:   -4.989891;  120.000000 electrons
         Band energy:-0.153735E+04;  BLOECHL correction:   -0.010198
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      1.8811: real time      1.8971
    MIXING:  cpu time      0.0341: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     17.5066: real time     17.6693

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.6525876E-05  (-0.2448426E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988035      0.000000     -0.935077 electrons x Angstroem
 Tr[quadrupol]      -797.778955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157854 eV
 added-field ion interaction         20.167426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22893E-02    rms(broyden)= 0.22893E-02
  rms(prec ) = 0.30255E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0051
  2.3380  2.3380  1.2991  0.0599  0.0953  0.8266  0.8266  0.5797  0.8438  0.8438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57903790
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11067194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12002990
  PAW double counting   =     10798.80044922   -10823.67873083
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34932670
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67280875 eV

  energy without entropy =     -236.67280875  energy(sigma->0) =     -236.67280875


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




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


    POTLOK:  cpu time      0.8750: real time      0.8811
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     15.1350: real time     15.2750
 BZINTS: Fermi energy:   -4.989932;  120.000000 electrons
         Band energy:-0.153735E+04;  BLOECHL correction:   -0.010193
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      1.8722: real time      1.8856
    MIXING:  cpu time      0.0355: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time     17.9339: real time     18.0937

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.9879044E-05  (-0.4948475E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988022      0.000000     -0.935066 electrons x Angstroem
 Tr[quadrupol]      -797.779100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157850 eV
 added-field ion interaction         20.167175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21954E-02    rms(broyden)= 0.21954E-02
  rms(prec ) = 0.29010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0017
  2.3368  2.3368  1.5919  0.0599  0.0953  0.8543  0.8543  0.8212  0.8212  0.5790
  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57879093
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11329109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12004823
  PAW double counting   =     10798.80039555   -10823.67867493
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34647125
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67279887 eV

  energy without entropy =     -236.67279887  energy(sigma->0) =     -236.67279887


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




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


    POTLOK:  cpu time      0.8767: real time      0.8822
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     14.9766: real time     15.1066
 BZINTS: Fermi energy:   -4.989961;  120.000000 electrons
         Band energy:-0.153734E+04;  BLOECHL correction:   -0.010189
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      1.8835: real time      1.8972
    MIXING:  cpu time      0.0347: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     17.7867: real time     17.9360

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.7326969E-05  (-0.1002173E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5071895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988014      0.000000     -0.935057 electrons x Angstroem
 Tr[quadrupol]      -797.779198

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157847 eV
 added-field ion interaction         20.166994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15296E-02    rms(broyden)= 0.15296E-02
  rms(prec ) = 0.20125E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0064
  2.4081  2.4081  1.5763  0.0599  0.0953  0.9512  0.9512  0.8020  0.8020  0.5778
  0.7222  0.7222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57861260
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11513933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12005501
  PAW double counting   =     10798.80009179   -10823.67837055
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34444475
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67279154 eV

  energy without entropy =     -236.67279154  energy(sigma->0) =     -236.67279154


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




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


    POTLOK:  cpu time      0.8756: real time      0.8809
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     15.1427: real time     15.2785
 BZINTS: Fermi energy:   -4.989940;  120.000000 electrons
         Band energy:-0.153734E+04;  BLOECHL correction:   -0.010192
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      1.8682: real time      1.8817
    MIXING:  cpu time      0.0385: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     17.9400: real time     18.0948

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4327487E-05  (-0.4753478E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066526 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988018      0.000000     -0.935061 electrons x Angstroem
 Tr[quadrupol]      -797.779215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157849 eV
 added-field ion interaction         20.167079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21213E-02    rms(broyden)= 0.21213E-02
  rms(prec ) = 0.28015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0230
  2.5125  2.5125  1.4677  0.0599  0.0953  1.0443  1.0443  1.1019  0.7828  0.7828
  0.7637  0.5944  0.5364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57869578
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11525977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12005204
  PAW double counting   =     10798.79675715   -10823.67503584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34440893
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67279587 eV

  energy without entropy =     -236.67279587  energy(sigma->0) =     -236.67279587


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




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


    POTLOK:  cpu time      0.8745: real time      0.8807
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     14.6936: real time     14.8260
 BZINTS: Fermi energy:   -4.989967;  120.000000 electrons
         Band energy:-0.153734E+04;  BLOECHL correction:   -0.010186
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      1.8831: real time      1.8970
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time     17.5042: real time     17.6571

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.6825410E-05  (-0.1711646E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5100909 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988008      0.000000     -0.935052 electrons x Angstroem
 Tr[quadrupol]      -797.779344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157846 eV
 added-field ion interaction         20.166884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21291E-01    rms(broyden)= 0.21291E-01
  rms(prec ) = 0.28077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9467
  2.5068  2.5068  1.4852  0.0953  0.0599  1.0274  1.0274  1.0953  0.7866  0.7866
  0.7690  0.5865  0.4934  0.0271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57850464
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11765885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12006797
  PAW double counting   =     10798.79752895   -10823.67580752
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34182793
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67278905 eV

  energy without entropy =     -236.67278905  energy(sigma->0) =     -236.67278905


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




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


    POTLOK:  cpu time      0.8770: real time      0.8823
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     15.0025: real time     15.1315
 BZINTS: Fermi energy:   -4.989793;  120.000000 electrons
         Band energy:-0.153735E+04;  BLOECHL correction:   -0.010209
       DOS:  cpu time      0.0091: real time      0.0094
    CHARGE:  cpu time      1.8697: real time      1.8827
    MIXING:  cpu time      0.0398: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     17.8064: real time     17.9541

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4045556E-04  (-0.3197047E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988052      0.000000     -0.935094 electrons x Angstroem
 Tr[quadrupol]      -797.779162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157860 eV
 added-field ion interaction         20.167784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24400E-02    rms(broyden)= 0.24392E-02
  rms(prec ) = 0.32168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9164
  2.5180  2.5180  1.4458  1.0523  1.0523  1.1210  0.7968  0.7968  0.7675  0.5916
  0.5371  0.0599  0.0953  0.2576  0.1368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57939003
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11324735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12003842
  PAW double counting   =     10798.78772543   -10823.66599539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34714433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67282950 eV

  energy without entropy =     -236.67282950  energy(sigma->0) =     -236.67282950


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




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


    POTLOK:  cpu time      0.8744: real time      0.8798
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     14.8505: real time     14.9771
 BZINTS: Fermi energy:   -4.989866;  120.000000 electrons
         Band energy:-0.153734E+04;  BLOECHL correction:   -0.010201
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      1.8939: real time      1.9083
    MIXING:  cpu time      0.0386: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     17.6731: real time     17.8197

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1647814E-04  (-0.2023064E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988030      0.000000     -0.935073 electrons x Angstroem
 Tr[quadrupol]      -797.779464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157853 eV
 added-field ion interaction         20.167332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23409E-02    rms(broyden)= 0.23408E-02
  rms(prec ) = 0.30858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0575
  3.0079  2.0478  1.8795  1.8795  1.0705  1.0705  0.0599  0.0953  0.9043  0.9043
  0.8649  0.8545  0.8545  0.5789  0.5789  0.2684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57894542
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11881505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12008550
  PAW double counting   =     10798.79328933   -10823.67155566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34116626
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67281302 eV

  energy without entropy =     -236.67281302  energy(sigma->0) =     -236.67281302


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




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


    POTLOK:  cpu time      0.8741: real time      0.8795
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     15.5736: real time     15.7064
 BZINTS: Fermi energy:   -4.989872;  120.000000 electrons
         Band energy:-0.153734E+04;  BLOECHL correction:   -0.010200
       DOS:  cpu time      0.0089: real time      0.0089
    --------------------------------------------
      LOOP:  cpu time     16.4645: real time     16.6028

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.8453462E-06  (-0.1702428E-08)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5066177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988029      0.000000     -0.935072 electrons x Angstroem
 Tr[quadrupol]      -797.779487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157852 eV
 added-field ion interaction         20.167318 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.57893101
  Ewald energy   TEWEN  =    109344.68621550
  -Hartree energ DENC   =   -113596.11919721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12008515
  PAW double counting   =     10798.79431002   -10823.67257797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1537.34076685
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.67281218 eV

  energy without entropy =     -236.67281218  energy(sigma->0) =     -236.67281218


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




 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 -63.6282       2 -60.7732       3 -59.4155       4 -59.4155       5 -60.7732
       6 -62.1335       7 -63.6282       8 -58.0584       9 -62.1335      10 -56.7959
      11 -56.7959      12 -58.0584      13 -44.7774      14 -46.1403      15 -44.7774
      16 -43.4197      17 -47.7809      18 -40.6946      19 -43.4197      20 -42.0622
      21 -40.6946      22 -47.7809      23 -46.1403      24 -42.0622      25 -75.7152
      26 -75.7152      27 -72.9979      28 -74.3556      29 -77.1090      30 -72.9979
      31 -71.6421      32 -71.6421      33 -70.3840      34 -70.3840      35 -74.3556
      36 -77.1090
 
 
 
 E-fermi :  -4.9899     XC(G=0):  -2.5153     alpha+bet : -1.4235

 Fermi energy:        -4.9898721434

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3350      2.00000
      2     -26.2025      2.00000
      3     -24.9189      2.00000
      4     -24.7880      2.00000
      5     -23.5594      2.00000
      6     -23.4286      2.00000
      7     -22.2017      2.00000
      8     -22.0709      2.00000
      9     -20.8443      2.00000
     10     -20.7135      2.00000
     11     -19.5566      2.00000
     12     -19.4403      2.00000
     13     -18.0056      2.00000
     14     -17.9940      2.00000
     15     -16.6503      2.00000
     16     -16.5866      2.00000
     17     -15.2896      2.00000
     18     -15.2259      2.00000
     19     -13.9320      2.00000
     20     -13.8683      2.00000
     21     -12.7217      2.00000
     22     -12.5880      2.00000
     23     -12.5742      2.00000
     24     -12.5102      2.00000
     25     -12.5015      2.00000
     26     -12.3664      2.00000
     27     -12.0169      2.00000
     28     -11.9133      2.00000
     29     -11.2852      2.00000
     30     -11.1956      2.00000
     31     -11.1358      2.00000
     32     -11.1133      2.00000
     33     -11.0715      2.00000
     34     -10.9227      2.00000
     35     -10.5718      2.00000
     36     -10.4781      2.00000
     37      -9.9240      2.00000
     38      -9.7747      2.00000
     39      -9.7112      2.00000
     40      -9.5601      2.00000
     41      -9.2113      2.00000
     42      -9.1183      2.00000
     43      -8.5660      2.00000
     44      -8.4169      2.00000
     45      -8.3535      2.00000
     46      -8.2022      2.00000
     47      -7.8536      2.00000
     48      -7.7606      2.00000
     49      -7.1923      2.00000
     50      -7.0583      2.00000
     51      -6.9874      2.00000
     52      -6.8361      2.00000
     53      -6.4942      2.00000
     54      -6.4029      2.00000
     55      -5.6669      2.00000
     56      -5.6131      2.00000
     57      -5.4593      2.00000
     58      -5.1589      2.00000
     59      -5.1328      2.00000
     60      -5.0709      2.00000
     61      -5.0068      1.73702
     62      -4.6446      0.00000
     63      -4.4617      0.00000
     64      -4.2955      0.00000
     65      -4.1059      0.00000
     66      -3.8981      0.00000
     67      -3.6300      0.00000
     68      -3.2212      0.00000
     69      -3.0605      0.00000
     70      -3.0349      0.00000
     71      -2.7619      0.00000
     72      -2.4837      0.00000
     73      -2.4659      0.00000
     74      -2.2733      0.00000
     75      -1.8200      0.00000
     76      -1.6751      0.00000
     77      -1.6595      0.00000
     78      -1.3209      0.00000
     79      -1.0161      0.00000
     80      -0.8901      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.3224      2.00000
      2     -26.2152      2.00000
      3     -24.9066      2.00000
      4     -24.8007      2.00000
      5     -23.5470      2.00000
      6     -23.4412      2.00000
      7     -22.1893      2.00000
      8     -22.0835      2.00000
      9     -20.8320      2.00000
     10     -20.7262      2.00000
     11     -19.5457      2.00000
     12     -19.4516      2.00000
     13     -18.0054      2.00000
     14     -17.9958      2.00000
     15     -16.6442      2.00000
     16     -16.5925      2.00000
     17     -15.2841      2.00000
     18     -15.2321      2.00000
     19     -13.9265      2.00000
     20     -13.8746      2.00000
     21     -12.7230      2.00000
     22     -12.5691      2.00000
     23     -12.5407      2.00000
     24     -12.5304      2.00000
     25     -12.5164      2.00000
     26     -12.3181      2.00000
     27     -12.0391      2.00000
     28     -11.9858      2.00000
     29     -11.2716      2.00000
     30     -11.1878      2.00000
     31     -11.1202      2.00000
     32     -11.0937      2.00000
     33     -11.0797      2.00000
     34     -10.8872      2.00000
     35     -10.6088      2.00000
     36     -10.5489      2.00000
     37      -9.9095      2.00000
     38      -9.7331      2.00000
     39      -9.7187      2.00000
     40      -9.5254      2.00000
     41      -9.2479      2.00000
     42      -9.1890      2.00000
     43      -8.5516      2.00000
     44      -8.3754      2.00000
     45      -8.3609      2.00000
     46      -8.1675      2.00000
     47      -7.8902      2.00000
     48      -7.8313      2.00000
     49      -7.1792      2.00000
     50      -7.0106      2.00000
     51      -7.0024      2.00000
     52      -6.8021      2.00000
     53      -6.5305      2.00000
     54      -6.4735      2.00000
     55      -5.6463      2.00000
     56      -5.5611      2.00000
     57      -5.4727      2.00000
     58      -5.1275      2.00000
     59      -5.0818      2.00000
     60      -5.0716      2.00000
     61      -5.0316      1.28216
     62      -4.5799      0.00000
     63      -4.3781      0.00000
     64      -4.1344      0.00000
     65      -3.9303      0.00000
     66      -3.9237      0.00000
     67      -3.4671      0.00000
     68      -3.1070      0.00000
     69      -2.9418      0.00000
     70      -2.9383      0.00000
     71      -2.8854      0.00000
     72      -2.5851      0.00000
     73      -2.3588      0.00000
     74      -2.3250      0.00000
     75      -1.7498      0.00000
     76      -1.5818      0.00000
     77      -1.5814      0.00000
     78      -1.3761      0.00000
     79      -1.2968      0.00000
     80      -1.2365      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2894      2.00000
      2     -26.2484      2.00000
      3     -24.8741      2.00000
      4     -24.8336      2.00000
      5     -23.5146      2.00000
      6     -23.4741      2.00000
      7     -22.1569      2.00000
      8     -22.1164      2.00000
      9     -20.7995      2.00000
     10     -20.7591      2.00000
     11     -19.5169      2.00000
     12     -19.4810      2.00000
     13     -18.0039      2.00000
     14     -18.0000      2.00000
     15     -16.6281      2.00000
     16     -16.6083      2.00000
     17     -15.2688      2.00000
     18     -15.2487      2.00000
     19     -13.9113      2.00000
     20     -13.8912      2.00000
     21     -12.6984      2.00000
     22     -12.6273      2.00000
     23     -12.5529      2.00000
     24     -12.5329      2.00000
     25     -12.3737      2.00000
     26     -12.2115      2.00000
     27     -12.1665      2.00000
     28     -12.1067      2.00000
     29     -11.2264      2.00000
     30     -11.1688      2.00000
     31     -11.1529      2.00000
     32     -11.1398      2.00000
     33     -10.9271      2.00000
     34     -10.7999      2.00000
     35     -10.7251      2.00000
     36     -10.6969      2.00000
     37      -9.8625      2.00000
     38      -9.7925      2.00000
     39      -9.5664      2.00000
     40      -9.4395      2.00000
     41      -9.3648      2.00000
     42      -9.3364      2.00000
     43      -8.5047      2.00000
     44      -8.4348      2.00000
     45      -8.2086      2.00000
     46      -8.0817      2.00000
     47      -8.0071      2.00000
     48      -7.9787      2.00000
     49      -7.1362      2.00000
     50      -7.0700      2.00000
     51      -6.8504      2.00000
     52      -6.7182      2.00000
     53      -6.6491      2.00000
     54      -6.6175      2.00000
     55      -5.5906      2.00000
     56      -5.5209      2.00000
     57      -5.4197      2.00000
     58      -5.2334      2.00000
     59      -5.1151      2.00000
     60      -5.1002      2.00000
     61      -4.7275     -0.07564
     62      -4.5207      0.00000
     63      -4.1898      0.00000
     64      -4.0173      0.00000
     65      -3.7428      0.00000
     66      -3.4037      0.00000
     67      -3.3244      0.00000
     68      -3.0371      0.00000
     69      -2.8637      0.00000
     70      -2.7179      0.00000
     71      -2.7142      0.00000
     72      -2.5498      0.00000
     73      -2.5252      0.00000
     74      -2.4819      0.00000
     75      -2.2310      0.00000
     76      -1.9925      0.00000
     77      -1.8583      0.00000
     78      -1.5348      0.00000
     79      -1.3873      0.00000
     80      -1.3554      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3207      2.00000
      2     -26.2133      2.00000
      3     -24.9050      2.00000
      4     -24.7990      2.00000
      5     -23.5454      2.00000
      6     -23.4396      2.00000
      7     -22.1877      2.00000
      8     -22.0819      2.00000
      9     -20.8304      2.00000
     10     -20.7245      2.00000
     11     -19.5445      2.00000
     12     -19.4504      2.00000
     13     -17.9987      2.00000
     14     -17.9899      2.00000
     15     -16.6428      2.00000
     16     -16.5904      2.00000
     17     -15.2824      2.00000
     18     -15.2303      2.00000
     19     -13.9247      2.00000
     20     -13.8728      2.00000
     21     -12.7703      2.00000
     22     -12.5677      2.00000
     23     -12.5512      2.00000
     24     -12.5148      2.00000
     25     -12.5005      2.00000
     26     -12.3523      2.00000
     27     -12.0881      2.00000
     28     -11.9763      2.00000
     29     -11.2860      2.00000
     30     -11.1879      2.00000
     31     -11.1208      2.00000
     32     -11.1022      2.00000
     33     -11.0735      2.00000
     34     -10.9142      2.00000
     35     -10.6429      2.00000
     36     -10.5419      2.00000
     37      -9.9206      2.00000
     38      -9.7416      2.00000
     39      -9.7126      2.00000
     40      -9.5532      2.00000
     41      -9.2819      2.00000
     42      -9.1817      2.00000
     43      -8.5625      2.00000
     44      -8.3839      2.00000
     45      -8.3548      2.00000
     46      -8.1954      2.00000
     47      -7.9242      2.00000
     48      -7.8240      2.00000
     49      -7.1911      2.00000
     50      -7.0179      2.00000
     51      -6.9955      2.00000
     52      -6.8294      2.00000
     53      -6.5644      2.00000
     54      -6.4664      2.00000
     55      -5.6808      2.00000
     56      -5.5359      2.00000
     57      -5.4839      2.00000
     58      -5.1461      2.00000
     59      -5.1293      2.00000
     60      -5.0159      2.00000
     61      -5.0157      1.11138
     62      -4.5322      0.00000
     63      -4.4745      0.00000
     64      -4.0712      0.00000
     65      -4.0689      0.00000
     66      -3.8401      0.00000
     67      -3.3651      0.00000
     68      -3.0713      0.00000
     69      -2.9909      0.00000
     70      -2.8625      0.00000
     71      -2.6958      0.00000
     72      -2.4804      0.00000
     73      -2.4158      0.00000
     74      -2.2241      0.00000
     75      -1.7327      0.00000
     76      -1.6280      0.00000
     77      -1.4132      0.00000
     78      -1.3089      0.00000
     79      -1.0382      0.00000
     80      -0.9737      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3103      2.00000
      2     -26.2235      2.00000
      3     -24.8949      2.00000
      4     -24.8091      2.00000
      5     -23.5353      2.00000
      6     -23.4497      2.00000
      7     -22.1776      2.00000
      8     -22.0920      2.00000
      9     -20.8203      2.00000
     10     -20.7346      2.00000
     11     -19.5356      2.00000
     12     -19.4595      2.00000
     13     -18.0005      2.00000
     14     -17.9930      2.00000
     15     -16.6379      2.00000
     16     -16.5956      2.00000
     17     -15.2780      2.00000
     18     -15.2354      2.00000
     19     -13.9204      2.00000
     20     -13.8779      2.00000
     21     -12.7377      2.00000
     22     -12.5861      2.00000
     23     -12.5618      2.00000
     24     -12.5591      2.00000
     25     -12.5197      2.00000
     26     -12.2338      2.00000
     27     -12.1989      2.00000
     28     -11.9295      2.00000
     29     -11.2778      2.00000
     30     -11.1808      2.00000
     31     -11.1254      2.00000
     32     -11.1233      2.00000
     33     -11.0869      2.00000
     34     -10.8175      2.00000
     35     -10.7674      2.00000
     36     -10.4927      2.00000
     37      -9.9155      2.00000
     38      -9.7618      2.00000
     39      -9.7230      2.00000
     40      -9.4572      2.00000
     41      -9.4062      2.00000
     42      -9.1327      2.00000
     43      -8.5576      2.00000
     44      -8.4041      2.00000
     45      -8.3650      2.00000
     46      -8.0994      2.00000
     47      -8.0484      2.00000
     48      -7.7750      2.00000
     49      -7.1887      2.00000
     50      -7.0392      2.00000
     51      -7.0010      2.00000
     52      -6.7368      2.00000
     53      -6.6884      2.00000
     54      -6.4168      2.00000
     55      -5.7046      2.00000
     56      -5.5184      2.00000
     57      -5.4590      2.00000
     58      -5.1892      2.00000
     59      -5.1172      2.00000
     60      -5.0041      1.97752
     61      -4.9441      0.03006
     62      -4.4953      0.00000
     63      -4.4396      0.00000
     64      -4.1342      0.00000
     65      -3.8931      0.00000
     66      -3.6643      0.00000
     67      -3.2144      0.00000
     68      -3.1097      0.00000
     69      -2.8244      0.00000
     70      -2.7422      0.00000
     71      -2.7073      0.00000
     72      -2.6492      0.00000
     73      -2.4072      0.00000
     74      -2.0993      0.00000
     75      -1.7833      0.00000
     76      -1.4720      0.00000
     77      -1.3528      0.00000
     78      -1.3484      0.00000
     79      -1.1463      0.00000
     80      -1.0424      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.2834      2.00000
      2     -26.2502      2.00000
      3     -24.8684      2.00000
      4     -24.8356      2.00000
      5     -23.5089      2.00000
      6     -23.4762      2.00000
      7     -22.1512      2.00000
      8     -22.1185      2.00000
      9     -20.7938      2.00000
     10     -20.7611      2.00000
     11     -19.5122      2.00000
     12     -19.4832      2.00000
     13     -18.0022      2.00000
     14     -17.9991      2.00000
     15     -16.6251      2.00000
     16     -16.6089      2.00000
     17     -15.2656      2.00000
     18     -15.2491      2.00000
     19     -13.9081      2.00000
     20     -13.8916      2.00000
     21     -12.6993      2.00000
     22     -12.6542      2.00000
     23     -12.5498      2.00000
     24     -12.5334      2.00000
     25     -12.5167      2.00000
     26     -12.3653      2.00000
     27     -12.0664      2.00000
     28     -11.9498      2.00000
     29     -11.2473      2.00000
     30     -11.1845      2.00000
     31     -11.1605      2.00000
     32     -11.1399      2.00000
     33     -11.0397      2.00000
     34     -10.9266      2.00000
     35     -10.6533      2.00000
     36     -10.5250      2.00000
     37      -9.8850      2.00000
     38      -9.8195      2.00000
     39      -9.6762      2.00000
     40      -9.5656      2.00000
     41      -9.2933      2.00000
     42      -9.1651      2.00000
     43      -8.5272      2.00000
     44      -8.4618      2.00000
     45      -8.3183      2.00000
     46      -8.2078      2.00000
     47      -7.9356      2.00000
     48      -7.8073      2.00000
     49      -7.1617      2.00000
     50      -7.0977      2.00000
     51      -6.9524      2.00000
     52      -6.8449      2.00000
     53      -6.5755      2.00000
     54      -6.4487      2.00000
     55      -5.6892      2.00000
     56      -5.6091      2.00000
     57      -5.3370      2.00000
     58      -5.2503      2.00000
     59      -5.0806      2.00000
     60      -5.0284      2.06642
     61      -4.7555     -0.03561
     62      -4.5427      0.00000
     63      -4.3040      0.00000
     64      -4.2111      0.00000
     65      -3.5182      0.00000
     66      -3.1382      0.00000
     67      -3.0924      0.00000
     68      -3.0578      0.00000
     69      -2.8309      0.00000
     70      -2.7044      0.00000
     71      -2.6062      0.00000
     72      -2.4851      0.00000
     73      -2.2953      0.00000
     74      -2.2595      0.00000
     75      -1.9749      0.00000
     76      -1.7438      0.00000
     77      -1.6892      0.00000
     78      -1.6035      0.00000
     79      -1.5052      0.00000
     80      -1.2373      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2847      2.00000
      2     -26.2437      2.00000
      3     -24.8698      2.00000
      4     -24.8293      2.00000
      5     -23.5103      2.00000
      6     -23.4699      2.00000
      7     -22.1526      2.00000
      8     -22.1122      2.00000
      9     -20.7953      2.00000
     10     -20.7548      2.00000
     11     -19.5139      2.00000
     12     -19.4779      2.00000
     13     -17.9870      2.00000
     14     -17.9840      2.00000
     15     -16.6240      2.00000
     16     -16.6035      2.00000
     17     -15.2642      2.00000
     18     -15.2440      2.00000
     19     -13.9067      2.00000
     20     -13.8866      2.00000
     21     -12.7686      2.00000
     22     -12.6714      2.00000
     23     -12.5486      2.00000
     24     -12.5285      2.00000
     25     -12.3627      2.00000
     26     -12.2863      2.00000
     27     -12.2301      2.00000
     28     -12.1313      2.00000
     29     -11.2499      2.00000
     30     -11.1780      2.00000
     31     -11.1647      2.00000
     32     -11.1411      2.00000
     33     -10.9444      2.00000
     34     -10.8490      2.00000
     35     -10.7970      2.00000
     36     -10.6951      2.00000
     37      -9.8832      2.00000
     38      -9.8130      2.00000
     39      -9.5832      2.00000
     40      -9.4884      2.00000
     41      -9.4347      2.00000
     42      -9.3350      2.00000
     43      -8.5254      2.00000
     44      -8.4553      2.00000
     45      -8.2255      2.00000
     46      -8.1306      2.00000
     47      -8.0770      2.00000
     48      -7.9772      2.00000
     49      -7.1572      2.00000
     50      -7.0892      2.00000
     51      -6.8658      2.00000
     52      -6.7674      2.00000
     53      -6.7169      2.00000
     54      -6.6178      2.00000
     55      -5.6381      2.00000
     56      -5.5538      2.00000
     57      -5.4122      2.00000
     58      -5.2799      2.00000
     59      -5.1101      2.00000
     60      -5.0642      2.00000
     61      -4.7198     -0.06169
     62      -4.4190      0.00000
     63      -4.3712      0.00000
     64      -4.3358      0.00000
     65      -3.5080      0.00000
     66      -3.0439      0.00000
     67      -2.9492      0.00000
     68      -2.8270      0.00000
     69      -2.7786      0.00000
     70      -2.7091      0.00000
     71      -2.5716      0.00000
     72      -2.5358      0.00000
     73      -2.1533      0.00000
     74      -1.7377      0.00000
     75      -1.6909      0.00000
     76      -1.6152      0.00000
     77      -1.5711      0.00000
     78      -1.4341      0.00000
     79      -1.3808      0.00000
     80      -1.2518      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.2805      2.00000
      2     -26.2473      2.00000
      3     -24.8658      2.00000
      4     -24.8330      2.00000
      5     -23.5063      2.00000
      6     -23.4735      2.00000
      7     -22.1486      2.00000
      8     -22.1158      2.00000
      9     -20.7912      2.00000
     10     -20.7584      2.00000
     11     -19.5104      2.00000
     12     -19.4813      2.00000
     13     -17.9919      2.00000
     14     -17.9892      2.00000
     15     -16.6224      2.00000
     16     -16.6059      2.00000
     17     -15.2628      2.00000
     18     -15.2462      2.00000
     19     -13.9053      2.00000
     20     -13.8887      2.00000
     21     -12.7529      2.00000
     22     -12.6876      2.00000
     23     -12.5472      2.00000
     24     -12.5310      2.00000
     25     -12.5114      2.00000
     26     -12.3836      2.00000
     27     -12.1004      2.00000
     28     -11.9798      2.00000
     29     -11.2591      2.00000
     30     -11.1950      2.00000
     31     -11.1614      2.00000
     32     -11.1407      2.00000
     33     -11.0606      2.00000
     34     -10.9527      2.00000
     35     -10.6761      2.00000
     36     -10.5439      2.00000
     37      -9.8939      2.00000
     38      -9.8301      2.00000
     39      -9.6987      2.00000
     40      -9.5914      2.00000
     41      -9.3155      2.00000
     42      -9.1836      2.00000
     43      -8.5360      2.00000
     44      -8.4723      2.00000
     45      -8.3409      2.00000
     46      -8.2336      2.00000
     47      -7.9578      2.00000
     48      -7.8258      2.00000
     49      -7.1707      2.00000
     50      -7.1076      2.00000
     51      -6.9745      2.00000
     52      -6.8707      2.00000
     53      -6.5977      2.00000
     54      -6.4670      2.00000
     55      -5.7059      2.00000
     56      -5.6250      2.00000
     57      -5.3461      2.00000
     58      -5.2715      2.00000
     59      -5.0767      2.00000
     60      -5.0175      2.01986
     61      -4.7993     -0.02622
     62      -4.5659      0.00000
     63      -4.3188      0.00000
     64      -4.2759      0.00000
     65      -3.3714      0.00000
     66      -3.1004      0.00000
     67      -2.9281      0.00000
     68      -2.8679      0.00000
     69      -2.6705      0.00000
     70      -2.6192      0.00000
     71      -2.4944      0.00000
     72      -2.4124      0.00000
     73      -2.0166      0.00000
     74      -1.7444      0.00000
     75      -1.6327      0.00000
     76      -1.5496      0.00000
     77      -1.5314      0.00000
     78      -1.4896      0.00000
     79      -1.2730      0.00000
     80      -1.1538      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.2698      2.00000
      2     -26.2571      2.00000
      3     -24.8553      2.00000
      4     -24.8428      2.00000
      5     -23.4959      2.00000
      6     -23.4833      2.00000
      7     -22.1382      2.00000
      8     -22.1256      2.00000
      9     -20.7808      2.00000
     10     -20.7682      2.00000
     11     -19.5013      2.00000
     12     -19.4902      2.00000
     13     -17.9993      2.00000
     14     -17.9982      2.00000
     15     -16.6181      2.00000
     16     -16.6118      2.00000
     17     -15.2583      2.00000
     18     -15.2518      2.00000
     19     -13.9007      2.00000
     20     -13.8942      2.00000
     21     -12.7389      2.00000
     22     -12.7244      2.00000
     23     -12.5722      2.00000
     24     -12.5428      2.00000
     25     -12.5359      2.00000
     26     -12.5122      2.00000
     27     -11.9304      2.00000
     28     -11.8827      2.00000
     29     -11.2823      2.00000
     30     -11.2527      2.00000
     31     -11.1509      2.00000
     32     -11.1425      2.00000
     33     -11.0951      2.00000
     34     -11.0607      2.00000
     35     -10.5049      2.00000
     36     -10.4518      2.00000
     37      -9.9192      2.00000
     38      -9.8880      2.00000
     39      -9.7314      2.00000
     40      -9.6985      2.00000
     41      -9.1448      2.00000
     42      -9.0918      2.00000
     43      -8.5614      2.00000
     44      -8.5301      2.00000
     45      -8.3733      2.00000
     46      -8.3406      2.00000
     47      -7.7871      2.00000
     48      -7.7341      2.00000
     49      -7.2000      2.00000
     50      -7.1686      2.00000
     51      -7.0015      2.00000
     52      -6.9712      2.00000
     53      -6.4283      2.00000
     54      -6.3757      2.00000
     55      -5.7653      2.00000
     56      -5.7317      2.00000
     57      -5.2832      2.00000
     58      -5.2651      2.00000
     59      -5.0023      2.00000
     60      -4.9705      0.40560
     61      -4.8760      0.00000
     62      -4.7859      0.00000
     63      -4.2315      0.00000
     64      -4.2145      0.00000
     65      -3.2205      0.00000
     66      -3.1269      0.00000
     67      -2.9900      0.00000
     68      -2.6491      0.00000
     69      -2.4994      0.00000
     70      -2.4902      0.00000
     71      -2.3405      0.00000
     72      -1.9775      0.00000
     73      -1.8300      0.00000
     74      -1.7562      0.00000
     75      -1.6401      0.00000
     76      -1.5929      0.00000
     77      -1.4573      0.00000
     78      -1.1824      0.00000
     79      -1.0997      0.00000
     80      -1.0959      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
 10.557  14.046   0.000  -0.001   0.002  -0.000   0.008  -0.011
 14.046  18.689   0.000  -0.002   0.003  -0.000   0.010  -0.014
  0.000   0.000  -4.625   0.000   0.000   9.046  -0.000  -0.000
 -0.001  -0.002   0.000  -4.641   0.017  -0.000   9.070  -0.027
  0.002   0.003   0.000   0.017  -4.642  -0.000  -0.027   9.072
 -0.000  -0.000   9.046  -0.000  -0.000 -19.845   0.000   0.000
  0.008   0.010  -0.000   9.070  -0.027   0.000 -19.881   0.040
 -0.011  -0.014  -0.000  -0.027   9.072   0.000   0.040 -19.883
 total augmentation occupancy for first ion, spin component:           1
  8.625  -3.879   0.000  -0.801   0.876   0.000  -0.151   0.162
 -3.879   1.864   0.000   0.489  -0.544   0.000   0.091  -0.098
  0.000   0.000   1.208   0.000   0.000   0.073   0.000   0.000
 -0.801   0.489   0.000   1.733  -0.545   0.000   0.156  -0.087
  0.876  -0.544   0.000  -0.545   1.807   0.000  -0.087   0.164
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.151   0.091   0.000   0.156  -0.087   0.000   0.016  -0.013
  0.162  -0.098   0.000  -0.087   0.164   0.000  -0.013   0.018


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


    CHARGE:  cpu time      1.8747: real time      1.8881
    FORLOC:  cpu time      0.1868: real time      0.1877
    FORNL :  cpu time      3.0588: real time      3.0846
    STRESS:  cpu time     13.9861: real time     14.0981
    FORCOR:  cpu time      0.9758: real time      0.9815
    FORHAR:  cpu time      0.4023: real time      0.4045
    MIXING:  cpu time      0.0448: real time      0.0450
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.21931

 E6    (eV) :    -1.6540
 E8    (eV) :    -0.5653
 % E8        : 25.47
    FORVDW:  cpu time      0.1390: real time      0.1397

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    39.56947    39.56947    39.56947
  Ewald  111820.44083109993.68557************     0.00000    -0.00000 -1807.12925
  Hartree112401.80994111905.05931************     0.00000    -0.00000  -516.81387
  E(xc)    -460.04108  -469.07893  -461.08513     0.00000     0.00000    -8.71493
  Local  ************************221870.55719     0.00000    -0.00000  2116.11360
  n-local  -200.40082  -165.16069  -196.82746    -0.38725    -0.39555    32.22956
  augment     6.57731     6.62132     6.54332     0.00000     0.00000     0.19353
  Kinetic  1909.21777  2095.11510  1928.23603     1.01981     1.74037   181.68947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.67561    -2.80830    -2.35490     0.00000     0.00000    -0.18217
  -------------------------------------------------------------------------------------
  Total       2.41816    -0.03832     1.82327     0.00000     0.00000    -2.61406
  in kB       2.39121    -0.03789     1.80295     0.00000     0.00000    -2.58492
  external pressure =        1.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1620.23
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919  0.000000000  0.180734070
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -61.563084161  0.000000000 58.263369336     0.000000000  0.000000000  0.017163443

  length of vectors
     5.846349083  4.756604528 84.762217631     0.248841019  0.210234001  0.017163443


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.197E-13 -.103E+04   -.105E+03 0.336E-14 0.104E+04   0.328E+01 0.109E-17 -.240E+01   -.810E-03 -.185E-14 -.691E-01
   0.978E+02 -.323E-12 -.314E+03   -.102E+03 0.210E-14 0.319E+03   0.428E+01 0.729E-18 -.388E+01   0.293E-05 -.143E-13 -.129E+00
   0.978E+02 -.294E-13 0.499E+02   -.102E+03 -.562E-15 -.454E+02   0.428E+01 0.222E-18 -.388E+01   0.146E-04 -.504E-14 -.129E+00
   0.978E+02 0.438E-12 0.499E+02   -.102E+03 -.190E-14 -.454E+02   0.428E+01 -.460E-18 -.388E+01   0.146E-04 -.738E-14 -.129E+00
   0.978E+02 -.119E-12 -.314E+03   -.102E+03 0.470E-15 0.319E+03   0.428E+01 -.239E-18 -.388E+01   0.293E-05 -.118E-13 -.129E+00
   0.977E+02 0.177E-12 -.678E+03   -.102E+03 -.236E-14 0.683E+03   0.427E+01 0.119E-17 -.385E+01   0.198E-03 -.125E-13 -.125E+00
   0.101E+03 0.461E-12 -.103E+04   -.105E+03 0.136E-14 0.104E+04   0.328E+01 -.127E-17 -.240E+01   -.810E-03 -.288E-14 -.691E-01
   0.978E+02 -.218E-13 0.414E+03   -.102E+03 0.274E-14 -.410E+03   0.428E+01 0.857E-18 -.388E+01   0.340E-04 -.144E-14 -.128E+00
   0.977E+02 0.775E-12 -.678E+03   -.102E+03 -.428E-14 0.683E+03   0.427E+01 0.929E-18 -.385E+01   0.198E-03 -.108E-13 -.125E+00
   0.974E+02 0.598E-13 0.774E+03   -.102E+03 0.848E-15 -.769E+03   0.387E+01 0.904E-17 -.385E+01   0.288E-01 -.121E-13 -.933E-01
   0.974E+02 0.974E-12 0.774E+03   -.102E+03 0.442E-16 -.769E+03   0.387E+01 -.123E-16 -.385E+01   0.288E-01 -.162E-13 -.933E-01
   0.978E+02 0.435E-12 0.414E+03   -.102E+03 0.104E-14 -.410E+03   0.428E+01 0.171E-18 -.388E+01   0.340E-04 -.342E-14 -.128E+00
   0.239E+02 0.896E-14 -.102E+03   -.280E+02 -.916E-15 0.106E+03   0.438E+01 0.923E-19 -.409E+01   0.664E-05 -.653E-14 -.321E-01
   0.238E+02 0.203E-12 -.193E+03   -.279E+02 -.797E-15 0.197E+03   0.438E+01 0.584E-19 -.409E+01   0.777E-03 -.221E-14 -.305E-01
   0.239E+02 0.807E-13 -.102E+03   -.280E+02 -.105E-14 0.106E+03   0.438E+01 -.716E-19 -.409E+01   0.664E-05 -.675E-14 -.321E-01
   0.239E+02 0.314E-13 -.105E+02   -.280E+02 -.600E-15 0.145E+02   0.438E+01 0.643E-19 -.409E+01   -.388E-05 -.144E-14 -.322E-01
   0.318E+02 -.299E-13 -.279E+03   -.356E+02 -.703E-15 0.283E+03   0.433E+01 0.165E-18 -.405E+01   -.230E-02 -.935E-15 -.102E-01
   0.240E+02 -.105E-13 0.171E+03   -.281E+02 -.105E-14 -.167E+03   0.439E+01 0.731E-19 -.410E+01   0.477E-02 -.180E-14 -.291E-01
   0.239E+02 0.312E-12 -.105E+02   -.280E+02 -.761E-15 0.145E+02   0.438E+01 -.107E-18 -.409E+01   -.388E-05 -.203E-14 -.322E-01
   0.239E+02 -.373E-14 0.805E+02   -.280E+02 -.667E-16 -.765E+02   0.438E+01 -.481E-19 -.409E+01   0.187E-04 0.262E-15 -.322E-01
   0.240E+02 0.956E-13 0.171E+03   -.281E+02 -.125E-14 -.167E+03   0.439E+01 0.892E-20 -.410E+01   0.477E-02 -.261E-14 -.291E-01
   0.318E+02 0.125E-12 -.279E+03   -.356E+02 -.788E-15 0.283E+03   0.433E+01 0.172E-18 -.405E+01   -.230E-02 -.113E-14 -.102E-01
   0.238E+02 0.418E-13 -.193E+03   -.279E+02 -.886E-15 0.197E+03   0.438E+01 0.864E-19 -.409E+01   0.777E-03 -.273E-14 -.305E-01
   0.239E+02 0.152E-12 0.805E+02   -.280E+02 -.257E-15 -.765E+02   0.438E+01 0.203E-19 -.409E+01   0.187E-04 0.152E-15 -.322E-01
   -.102E+03 0.140E-12 -.512E+03   0.130E+03 0.192E-14 0.486E+03   -.276E+02 0.137E-17 0.270E+02   -.231E-04 -.209E-13 -.159E+00
   -.102E+03 0.126E-11 -.512E+03   0.130E+03 0.313E-14 0.486E+03   -.276E+02 0.952E-19 0.270E+02   -.231E-04 -.211E-13 -.159E+00
   -.102E+03 0.443E-12 0.398E+03   0.130E+03 0.317E-14 -.424E+03   -.276E+02 -.104E-17 0.270E+02   0.190E-04 0.151E-13 -.161E+00
   -.102E+03 0.238E-13 -.569E+02   0.130E+03 -.230E-14 0.309E+02   -.276E+02 -.156E-17 0.270E+02   -.570E-05 0.210E-13 -.161E+00
   -.102E+03 0.113E-12 -.964E+03   0.130E+03 0.985E-15 0.937E+03   -.274E+02 0.427E-17 0.273E+02   0.795E-02 0.841E-14 -.122E+00
   -.102E+03 0.473E-13 0.398E+03   0.130E+03 0.430E-14 -.424E+03   -.276E+02 0.357E-18 0.270E+02   0.190E-04 0.173E-13 -.161E+00
   -.101E+03 0.789E-12 0.853E+03   0.130E+03 -.823E-15 -.879E+03   -.276E+02 -.143E-17 0.270E+02   0.215E-03 0.109E-13 -.156E+00
   -.101E+03 0.953E-13 0.853E+03   0.130E+03 0.592E-15 -.879E+03   -.276E+02 -.199E-17 0.270E+02   0.215E-03 0.166E-13 -.156E+00
   -.110E+03 -.384E-12 0.129E+04   0.140E+03 -.351E-14 -.132E+04   -.288E+02 -.837E-17 0.294E+02   -.178E-01 0.270E-14 -.941E-02
   -.110E+03 0.164E-12 0.129E+04   0.140E+03 -.164E-14 -.132E+04   -.288E+02 0.295E-17 0.294E+02   -.178E-01 0.790E-14 -.941E-02
   -.102E+03 -.957E-13 -.569E+02   0.130E+03 -.100E-14 0.309E+02   -.276E+02 0.540E-19 0.270E+02   -.570E-05 0.155E-13 -.161E+00
   -.102E+03 0.269E-12 -.964E+03   0.130E+03 0.226E-14 0.937E+03   -.274E+02 0.550E-17 0.273E+02   0.795E-02 0.825E-14 -.122E+00
 -----------------------------------------------------------------------------------------------
   0.246E+03 0.668E-11 -.219E+03   0.512E-12 0.823E-15 0.568E-12   -.232E+03 0.680E-18 0.237E+03   0.439E-01 -.460E-13 -.322E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -39.63697      0.00000     37.51247        -0.823073      0.000000      0.690560
    -30.54570      2.37830     31.67498        -0.078026      0.000000      0.166751
    -30.38483      0.00000     28.75623        -0.077865     -0.000000      0.167285
    -27.46165      2.37830     28.75623        -0.077865     -0.000000      0.167285
    -33.46887      0.00000     31.67498        -0.078026      0.000000      0.166751
    -36.55292      0.00000     34.59372        -0.087901     -0.000000      0.172926
    -36.71379      2.37830     37.51247        -0.823073      0.000000      0.690560
    -27.30078      0.00000     25.83749        -0.081809     -0.000000      0.172131
    -33.62975      2.37830     34.59372        -0.087901      0.000000      0.172926
    -24.21674      0.00000     22.91874        -0.884726      0.000000      0.873664
    -21.29356      2.37830     22.91874        -0.884726     -0.000000      0.873664
    -24.37761      2.37830     25.83749        -0.081809     -0.000000      0.172131
    -34.26230      0.00000     32.42588        -0.093382      0.000000     -0.556817
    -34.42317      2.37830     35.34462        -0.089887     -0.000000     -0.558569
    -31.33913      2.37830     32.42588        -0.093382     -0.000000     -0.556817
    -31.17826      0.00000     29.50714        -0.093632     -0.000000     -0.556633
    -40.43039      0.00000     38.26337         0.159011      0.000000     -0.629228
    -25.01016      0.00000     23.66965        -0.128517     -0.000000     -0.575564
    -28.25508      2.37830     29.50714        -0.093632     -0.000000     -0.556633
    -28.09421      0.00000     26.58839        -0.093930     -0.000000     -0.556171
    -22.08699      2.37830     23.66965        -0.128517     -0.000000     -0.575564
    -37.50722      2.37830     38.26337         0.159011      0.000000     -0.629228
    -37.34635      0.00000     35.34462        -0.089887      0.000000     -0.558569
    -25.17104      2.37830     26.58839        -0.093930      0.000000     -0.556171
    -35.71046      0.00000     33.79642         0.178362     -0.000000      0.383652
    -32.78729      2.37830     33.79642         0.178362     -0.000000      0.383652
    -26.61920      2.37830     27.95893         0.171807     -0.000000      0.390230
    -32.62642      0.00000     30.87768         0.171827      0.000000      0.389445
    -38.79451      0.00000     36.71517         0.580825     -0.000000      0.097509
    -29.54237      0.00000     27.95893         0.171807      0.000000      0.390230
    -23.53515      2.37830     25.04019         0.178829      0.000000      0.389699
    -26.45833      0.00000     25.04019         0.178829      0.000000      0.389699
    -20.45111      2.37830     22.12144         1.092088     -0.000000     -0.460870
    -23.37428      0.00000     22.12144         1.092088     -0.000000     -0.460870
    -29.70324      2.37830     30.87768         0.171827     -0.000000      0.389445
    -35.87134      2.37830     36.71517         0.580825      0.000000      0.097509
 -----------------------------------------------------------------------------------
    total drift:                               13.239442      0.000000     13.991470


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.89211840 eV

  energy  without entropy=     -238.89211840  energy(sigma->0) =     -238.89211840
 


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


    POTLOK:  cpu time      0.8851: real time      0.8913


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


 writing wavefunctions
     LOOP+:  cpu time    399.7418: real time    403.0695
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -4.989872;  120.000000 electrons
         Band energy:-0.153734E+04;  BLOECHL correction:   -0.010200

 total amount of memory used by VASP MPI-rank0   326456. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      57305. kBytes
   fftplans  :      60457. kBytes
   grid      :     106852. kBytes
   one-center:         27. kBytes
   wavefun   :      71815. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      453.843
                            User time (sec):      411.683
                          System time (sec):       42.160
                         Elapsed time (sec):      458.105
  
                   Maximum memory used (kb):      750568.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       191395
                          Major page faults:          114
                 Voluntary context switches:         1450
