 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  15:19:46
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.370  0.000  0.015-  15 1.09  22 1.16
   2  0.407  0.500  0.515-  14 1.09  21 1.16
   3  0.556  0.500  0.515-  11 1.09  17 1.16
   4  0.519  0.000  0.015-   9 1.09  23 1.16
   5  0.593  0.000  0.015-  12 1.09  19 1.16
   6  0.444  0.000  0.015-  10 1.09  20 1.16
   7  0.481  0.500  0.515-  16 1.09  18 1.16
   8  0.630  0.500  0.515-  13 1.09  24 1.16
   9  0.519  0.000  0.272-   4 1.09
  10  0.444  0.000  0.272-   6 1.09
  11  0.556  0.500  0.772-   3 1.09
  12  0.593  0.000  0.272-   5 1.09
  13  0.630  0.500  0.772-   8 1.09
  14  0.407  0.500  0.772-   2 1.09
  15  0.370  0.000  0.272-   1 1.09
  16  0.481  0.500  0.772-   7 1.09
  17  0.556  0.500  0.241-   3 1.16
  18  0.481  0.500  0.241-   7 1.16
  19  0.593  0.000  0.741-   5 1.16
  20  0.444  0.000  0.741-   6 1.16
  21  0.407  0.500  0.241-   2 1.16
  22  0.370  0.000  0.741-   1 1.16
  23  0.519  0.000  0.741-   4 1.16
  24  0.630  0.500  0.241-   8 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    12.7325401483
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  54.0652052173,   0.0000000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1091.9876

  direct lattice vectors                    reciprocal lattice vectors
    54.065205217  0.000000000  0.000000000     0.018496184  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    54.065205217  4.756604528  4.246223031     0.018496184  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.369923686  0.000000000  0.014532289
     0.407088347  0.500000000  0.514532289
     0.555746992  0.500000000  0.514532289
     0.518582331  0.000000000  0.014532289
     0.592911653  0.000000000  0.014532289
     0.444253008  0.000000000  0.014532289
     0.481417669  0.500000000  0.514532289
     0.630076314  0.500000000  0.514532289
     0.518582331  0.000000000  0.271801134
     0.444253008  0.000000000  0.271801134
     0.555746992  0.500000000  0.771801134
     0.592911653  0.000000000  0.271801134
     0.630076314  0.500000000  0.771801134
     0.407088347  0.500000000  0.771801134
     0.369923686  0.000000000  0.271801134
     0.481417669  0.500000000  0.771801134
     0.555746992  0.500000000  0.241366530
     0.481417669  0.500000000  0.241366530
     0.592911653  0.000000000  0.741366530
     0.444253008  0.000000000  0.741366530
     0.407088347  0.500000000  0.241366530
     0.369923686  0.000000000  0.741366530
     0.518582331  0.000000000  0.741366530
     0.630076314  0.500000000  0.241366530

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.018496184  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.018496184  0.042046800  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12466
   dimension x,y,z NGX =   540 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  1080 NGYF=   96 NGZF=   84
   support grid    NGXF=  1080 NGYF=   96 NGZF=   84
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.60, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.21, 33.55, 32.89 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. 132.25 11.64 10.39*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=  -0.668E-25a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      45.50       307.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.685013  1.294487  6.384439  0.469243
  Thomas-Fermi vector in A             =   1.764832
 
 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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           16
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1091.99
      direct lattice vectors                 reciprocal lattice vectors
    54.065205217  0.000000000  0.000000000     0.018496184  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    54.065205217  4.756604528  4.246223031     0.018496184  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1091.99
      direct lattice vectors                 reciprocal lattice vectors
    54.065205217  0.000000000  0.000000000     0.018496184  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.36992369  0.00000000  0.01453229
   0.40708835  0.50000000  0.51453229
   0.55574699  0.50000000  0.51453229
   0.51858233  0.00000000  0.01453229
   0.59291165  0.00000000  0.01453229
   0.44425301  0.00000000  0.01453229
   0.48141767  0.50000000  0.51453229
   0.63007631  0.50000000  0.51453229
   0.51858233  0.00000000  0.27180113
   0.44425301  0.00000000  0.27180113
   0.55574699  0.50000000  0.77180113
   0.59291165  0.00000000  0.27180113
   0.63007631  0.50000000  0.77180113
   0.40708835  0.50000000  0.77180113
   0.36992369  0.00000000  0.27180113
   0.48141767  0.50000000  0.77180113
   0.55574699  0.50000000  0.24136653
   0.48141767  0.50000000  0.24136653
   0.59291165  0.00000000  0.74136653
   0.44425301  0.00000000  0.74136653
   0.40708835  0.50000000  0.24136653
   0.36992369  0.00000000  0.74136653
   0.51858233  0.00000000  0.74136653
   0.63007631  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  22.00931503  2.37830226  2.18481886
  30.04657516  2.37830226  2.18481886
  28.03726012  0.00000000  0.06170734
  32.05589019  0.00000000  0.06170734
  24.01863006  0.00000000  0.06170734
  26.02794509  2.37830226  2.18481886
  34.06520522  2.37830226  2.18481886
  28.03726012  0.00000000  1.15412824
  24.01863006  0.00000000  1.15412824
  30.04657516  2.37830226  3.27723975
  32.05589019  0.00000000  1.15412824
  34.06520522  2.37830226  3.27723975
  22.00931503  2.37830226  3.27723975
  20.00000000  0.00000000  1.15412824
  26.02794509  2.37830226  3.27723975
  30.04657516  2.37830226  1.02489612
  26.02794509  2.37830226  1.02489612
  32.05589019  0.00000000  3.14800763
  24.01863006  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  28.03726012  0.00000000  3.14800763
  34.06520522  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   67151
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:   66993
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:   66918
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   67103
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:   66974
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:   66915
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   66808
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:   66915
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:   66868

 maximum and minimum number of plane-waves per node :     17058    16549

 maximum number of plane-waves:     67151
 maximum index in each direction: 
   IXMAX=  132   IYMAX=   11   IZMAX=   10
   IXMIN= -132   IYMIN=  -12   IZMIN=  -10


 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   172860. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      35380. kBytes
   fftplans  :      26891. kBytes
   grid      :      46711. kBytes
   one-center:         18. kBytes
   wavefun   :      33860. kBytes
 
     INWAV:  cpu time      1.3751: real time      1.3811
 Broyden mixing: mesh for mixing (old mesh)
   NGX =265   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 127995 points

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


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


 Maximum index for augmentation-charges          857 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.172
 Maximum number of real-space cells 1x 5x 6
 Maximum number of reciprocal cells12x 2x 1

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      0.3557: real time      0.3583
    SETDIJ:  cpu time      0.0065: real time      0.0068
     EDDAV:  cpu time      5.7684: real time      5.8106
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.5004: real time      0.5036
    MIXING:  cpu time      0.0175: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      6.6504: real time      6.6987

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1745961E+03  (-0.5486368E+01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.7357360 magnetization 

 Broyden mixing:
  rms(total) = 0.23553E+01    rms(broyden)= 0.23553E+01
  rms(prec ) = 0.23779E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65016.24112543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       270.83803943
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1222.69656779
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.59613639 eV

  energy without entropy =     -174.59613639  energy(sigma->0) =     -174.59613639


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




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


    POTLOK:  cpu time      0.3652: real time      0.3675
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.6891: real time      5.7365
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4969: real time      0.5005
    MIXING:  cpu time      0.0136: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time      6.5675: real time      6.6208

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1210778E+02  (-0.2287482E+01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4702740 magnetization 

 Broyden mixing:
  rms(total) = 0.12932E+01    rms(broyden)= 0.12932E+01
  rms(prec ) = 0.13012E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4097
  1.4097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65144.78071885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.13214022
  PAW double counting   =      4002.17042892    -4017.88068825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1088.78718204
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.48836112 eV

  energy without entropy =     -162.48836112  energy(sigma->0) =     -162.48836112


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




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


    POTLOK:  cpu time      0.3620: real time      0.3644
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.7263: real time      5.7695
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4965: real time      0.4996
    MIXING:  cpu time      0.0137: real time      0.0137
    --------------------------------------------
      LOOP:  cpu time      6.6014: real time      6.6503

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.2381156E+01  (-0.7755715E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4707429 magnetization 

 Broyden mixing:
  rms(total) = 0.58942E+00    rms(broyden)= 0.58942E+00
  rms(prec ) = 0.59167E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4853
  0.9217  2.0489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65209.04631919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.43270298
  PAW double counting   =      5687.12153374    -5703.68798283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1025.58479865
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -160.10720506 eV

  energy without entropy =     -160.10720506  energy(sigma->0) =     -160.10720506


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




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


    POTLOK:  cpu time      0.3560: real time      0.3603
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      6.1556: real time      6.2015
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4994: real time      0.5025
    MIXING:  cpu time      0.0136: real time      0.0137
    --------------------------------------------
      LOOP:  cpu time      7.0282: real time      7.0817

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1125122E+00  (-0.1437042E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3665791 magnetization 

 Broyden mixing:
  rms(total) = 0.19508E+00    rms(broyden)= 0.19508E+00
  rms(prec ) = 0.19621E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4604
  2.0862  1.4568  0.8382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65236.37965158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.34758168
  PAW double counting   =      6890.98311749    -6907.91332395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -999.69007537
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.99469285 eV

  energy without entropy =     -159.99469285  energy(sigma->0) =     -159.99469285


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




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


    POTLOK:  cpu time      0.3591: real time      0.3618
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.7740: real time      5.8308
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4954: real time      0.4986
    MIXING:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      6.6460: real time      6.7088

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2851726E-01  (-0.1536262E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3631406 magnetization 

 Broyden mixing:
  rms(total) = 0.56368E-01    rms(broyden)= 0.56368E-01
  rms(prec ) = 0.57329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4661
  2.2838  0.9038  1.1040  1.5725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65232.09001019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.08398077
  PAW double counting   =      7157.32797733    -7174.09198634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1003.85379604
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96617559 eV

  energy without entropy =     -159.96617559  energy(sigma->0) =     -159.96617559


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




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


    POTLOK:  cpu time      0.3569: real time      0.3593
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      6.2617: real time      6.3084
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4939: real time      0.4970
    MIXING:  cpu time      0.0148: real time      0.0149
    --------------------------------------------
      LOOP:  cpu time      7.1301: real time      7.1825

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2520770E-03  (-0.1547055E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3716512 magnetization 

 Broyden mixing:
  rms(total) = 0.22459E-01    rms(broyden)= 0.22459E-01
  rms(prec ) = 0.24024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4168
  2.2384  1.5663  1.5663  0.8565  0.8565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65233.61701220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.13821831
  PAW double counting   =      7248.07545116    -7264.78461444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1002.43562522
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96592352 eV

  energy without entropy =     -159.96592352  energy(sigma->0) =     -159.96592352


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




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


    POTLOK:  cpu time      0.3604: real time      0.3633
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.9516: real time      5.9968
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4957: real time      0.4988
    MIXING:  cpu time      0.0145: real time      0.0145
    --------------------------------------------
      LOOP:  cpu time      6.8247: real time      6.8761

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.6242501E-03  (-0.1271629E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3696855 magnetization 

 Broyden mixing:
  rms(total) = 0.12445E-01    rms(broyden)= 0.12445E-01
  rms(prec ) = 0.14770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5661
  2.6954  2.2759  1.4443  0.9238  0.9238  1.1331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65235.59977640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.19918316
  PAW double counting   =      7233.41385509    -7250.11459014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1000.52162985
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96529927 eV

  energy without entropy =     -159.96529927  energy(sigma->0) =     -159.96529927


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




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


    POTLOK:  cpu time      0.3581: real time      0.3610
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.8989: real time      5.9412
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4922: real time      0.4958
    MIXING:  cpu time      0.0138: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time      6.7659: real time      6.8147

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1179218E-02  (-0.6079269E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3693732 magnetization 

 Broyden mixing:
  rms(total) = 0.38250E-02    rms(broyden)= 0.38250E-02
  rms(prec ) = 0.81943E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5236
  2.6613  2.3216  1.4617  1.4617  0.9183  0.9183  0.9224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65238.08743339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.23660199
  PAW double counting   =      7229.90265653    -7246.58017597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -998.09342809
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96412005 eV

  energy without entropy =     -159.96412005  energy(sigma->0) =     -159.96412005


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




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


    POTLOK:  cpu time      0.3619: real time      0.3643
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.3804: real time      6.4322
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4952: real time      0.4983
    MIXING:  cpu time      0.0154: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time      7.2555: real time      7.3129

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.6977312E-03  (-0.1728125E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3695885 magnetization 

 Broyden mixing:
  rms(total) = 0.32729E-02    rms(broyden)= 0.32729E-02
  rms(prec ) = 0.75685E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6223
  3.0646  2.5629  2.0996  1.5300  0.9445  0.9445  0.9822  0.8502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65239.65473374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.23975880
  PAW double counting   =      7227.62518302    -7244.30367841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -996.52761088
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96342232 eV

  energy without entropy =     -159.96342232  energy(sigma->0) =     -159.96342232


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




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


    POTLOK:  cpu time      0.3620: real time      0.3648
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.7462: real time      5.7888
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4910: real time      0.4947
    MIXING:  cpu time      0.0143: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      6.6163: real time      6.6654

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.2117904E-02  (-0.6379318E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3693394 magnetization 

 Broyden mixing:
  rms(total) = 0.32679E-02    rms(broyden)= 0.32679E-02
  rms(prec ) = 0.65804E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6860
  4.0490  2.5768  2.2564  1.3522  1.3522  0.8827  0.8827  0.9293  0.8924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65244.94595297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.26496736
  PAW double counting   =      7221.22920549    -7237.91147039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -991.25571278
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96130441 eV

  energy without entropy =     -159.96130441  energy(sigma->0) =     -159.96130441


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




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


    POTLOK:  cpu time      0.3629: real time      0.3660
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.0657: real time      6.1105
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4940: real time      0.4979
    MIXING:  cpu time      0.0160: real time      0.0161
    --------------------------------------------
      LOOP:  cpu time      6.9410: real time      6.9930

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1377033E-02  (-0.7055000E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3690052 magnetization 

 Broyden mixing:
  rms(total) = 0.31971E-02    rms(broyden)= 0.31971E-02
  rms(prec ) = 0.59253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8513
  5.5756  2.6797  2.3124  1.8835  1.5315  0.9408  0.9408  0.9946  0.9331  0.7213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65248.44472752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27840732
  PAW double counting   =      7221.78255449    -7238.46653218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -987.76728837
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95992738 eV

  energy without entropy =     -159.95992738  energy(sigma->0) =     -159.95992738


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




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


    POTLOK:  cpu time      0.3599: real time      0.3625
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      6.2838: real time      6.3308
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4974: real time      0.5011
    MIXING:  cpu time      0.0160: real time      0.0161
    --------------------------------------------
      LOOP:  cpu time      7.1595: real time      7.2130

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.2262121E-02  (-0.5722291E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689637 magnetization 

 Broyden mixing:
  rms(total) = 0.21877E-02    rms(broyden)= 0.21877E-02
  rms(prec ) = 0.45136E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1298
  8.5444  2.8711  2.6224  2.2627  1.4165  1.2048  0.9122  0.9122  1.0031  0.9207
  0.7580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65254.59020070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27814858
  PAW double counting   =      7225.91600263    -7242.59747876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -981.62179588
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95766526 eV

  energy without entropy =     -159.95766526  energy(sigma->0) =     -159.95766526


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




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


    POTLOK:  cpu time      0.3588: real time      0.3619
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      6.2189: real time      6.2692
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4932: real time      0.4971
    MIXING:  cpu time      0.0174: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      7.0911: real time      7.1485

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.6694393E-03  (-0.1085813E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3692954 magnetization 

 Broyden mixing:
  rms(total) = 0.26638E-02    rms(broyden)= 0.26638E-02
  rms(prec ) = 0.42324E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0238
  8.8250  2.9594  2.6288  2.2491  1.3697  1.3320  1.0600  0.9201  0.9201  0.9094
  0.7718  0.3404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65258.23349910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27571907
  PAW double counting   =      7227.28303991    -7243.96098096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -977.97893362
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95699582 eV

  energy without entropy =     -159.95699582  energy(sigma->0) =     -159.95699582


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




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


    POTLOK:  cpu time      0.3597: real time      0.3629
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.4949: real time      6.5423
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4917: real time      0.4953
    MIXING:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      7.3650: real time      7.4193

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2926620E-03  (-0.3806088E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3690747 magnetization 

 Broyden mixing:
  rms(total) = 0.16702E-02    rms(broyden)= 0.16701E-02
  rms(prec ) = 0.32577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3516
 11.4004  3.9030  2.6610  2.4757  1.9537  1.5748  1.1541  1.1541  0.9347  0.9347
  0.8517  0.8517  0.7218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65261.09764324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28080183
  PAW double counting   =      7227.11299451    -7243.79123061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.11986986
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95728848 eV

  energy without entropy =     -159.95728848  energy(sigma->0) =     -159.95728848


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




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


    POTLOK:  cpu time      0.3583: real time      0.3609
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      6.9109: real time      6.9653
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4908: real time      0.4946
    MIXING:  cpu time      0.0162: real time      0.0163
    --------------------------------------------
      LOOP:  cpu time      7.7787: real time      7.8396

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1511492E-03  (-0.2375419E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688975 magnetization 

 Broyden mixing:
  rms(total) = 0.15750E-02    rms(broyden)= 0.15750E-02
  rms(prec ) = 0.28471E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5514
 14.8206  4.4054  2.5937  2.5937  1.9998  1.6893  1.2679  1.2679  0.9478  0.9478
  0.8734  0.8734  0.7192  0.7192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65264.47892345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28345502
  PAW double counting   =      7224.59668097    -7241.27457218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -971.74173887
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95743963 eV

  energy without entropy =     -159.95743963  energy(sigma->0) =     -159.95743963


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




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


    POTLOK:  cpu time      0.3589: real time      0.3614
    SETDIJ:  cpu time      0.0022: real time      0.0023
     EDDAV:  cpu time      6.1764: real time      6.2242
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4958: real time      0.4994
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      7.0512: real time      7.1052

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1642138E-03  (-0.5101141E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688436 magnetization 

 Broyden mixing:
  rms(total) = 0.17646E-02    rms(broyden)= 0.17645E-02
  rms(prec ) = 0.28177E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4557
 14.9212  4.8044  2.8393  2.5608  2.1065  1.5743  1.2528  1.2528  0.9686  0.9686
  0.8929  0.8929  0.6848  0.5915  0.5240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65265.90326327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28473836
  PAW double counting   =      7224.52730570    -7241.20617135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -970.31787217
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95760384 eV

  energy without entropy =     -159.95760384  energy(sigma->0) =     -159.95760384


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




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


    POTLOK:  cpu time      0.3613: real time      0.3638
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      6.1736: real time      6.2230
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4937: real time      0.4990
    MIXING:  cpu time      0.0173: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time      7.0488: real time      7.1061

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1361488E-03  (-0.4534971E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688583 magnetization 

 Broyden mixing:
  rms(total) = 0.16325E-02    rms(broyden)= 0.16325E-02
  rms(prec ) = 0.26674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6393
 17.8366  5.6685  2.8411  2.5398  2.1841  1.4433  1.3478  1.0686  1.0686  1.1225
  0.9084  0.9084  0.8997  0.8997  0.7938  0.6985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65266.50567805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28580835
  PAW double counting   =      7223.79878414    -7240.47799942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -969.71631390
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95773999 eV

  energy without entropy =     -159.95773999  energy(sigma->0) =     -159.95773999


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




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


    POTLOK:  cpu time      0.3591: real time      0.3626
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.8916: real time      5.9396
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4894: real time      0.4981
    MIXING:  cpu time      0.0165: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      6.7591: real time      6.8193

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.8584071E-04  (-0.8591785E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688578 magnetization 

 Broyden mixing:
  rms(total) = 0.11718E-02    rms(broyden)= 0.11718E-02
  rms(prec ) = 0.22997E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0074
 22.8140  6.8484  3.2596  2.5347  2.5347  2.2145  1.5364  1.3896  1.1618  0.9749
  0.9749  0.9469  0.9469  0.8295  0.6965  0.7314  0.7314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65267.64262116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28611705
  PAW double counting   =      7224.19103822    -7240.87059640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -968.57942242
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95782583 eV

  energy without entropy =     -159.95782583  energy(sigma->0) =     -159.95782583


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




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


    POTLOK:  cpu time      0.3591: real time      0.3624
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      6.1329: real time      6.1804
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4975: real time      0.5010
    MIXING:  cpu time      0.0183: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time      7.0103: real time      7.0648

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1998829E-03  (-0.7940200E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3690915 magnetization 

 Broyden mixing:
  rms(total) = 0.18585E-02    rms(broyden)= 0.18585E-02
  rms(prec ) = 0.24713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8953
 23.0667  6.9459  3.3641  2.6123  2.6123  2.1888  1.5136  1.2459  1.2459  0.9864
  0.9864  0.9153  0.9153  0.7211  0.7211  0.8075  0.7126  0.5547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65270.29036457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28395421
  PAW double counting   =      7224.91952525    -7241.59908485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -965.92971465
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95802572 eV

  energy without entropy =     -159.95802572  energy(sigma->0) =     -159.95802572


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




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


    POTLOK:  cpu time      0.3616: real time      0.3641
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.0667: real time      6.1120
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4939: real time      0.4975
    MIXING:  cpu time      0.0170: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time      6.9419: real time      6.9938

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3646007E-04  (-0.2906425E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3690317 magnetization 

 Broyden mixing:
  rms(total) = 0.16951E-02    rms(broyden)= 0.16951E-02
  rms(prec ) = 0.22601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8707
 23.1971  7.2866  3.4334  2.5518  2.5518  2.2106  1.3172  1.3172  1.4335  1.4335
  0.9535  0.9535  0.9771  0.9771  0.8642  0.8642  0.7036  0.7584  0.7584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65271.11311041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28551455
  PAW double counting   =      7225.60280989    -7242.28259443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -965.10834066
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95806218 eV

  energy without entropy =     -159.95806218  energy(sigma->0) =     -159.95806218


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




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


    POTLOK:  cpu time      0.3636: real time      0.3670
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.1853: real time      6.2312
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4955: real time      0.4991
    MIXING:  cpu time      0.0193: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time      7.0663: real time      7.1193

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5237811E-04  (-0.2365142E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689007 magnetization 

 Broyden mixing:
  rms(total) = 0.13369E-02    rms(broyden)= 0.13369E-02
  rms(prec ) = 0.18783E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0207
 24.9587  8.3615  4.6605  2.6963  2.6963  2.3739  1.9849  1.5442  1.2565  1.2565
  1.0074  1.0074  0.9397  0.9397  0.8097  0.8097  0.7913  0.6886  0.8157  0.8157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65272.46811432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28726498
  PAW double counting   =      7225.54427775    -7242.22317668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -963.75602517
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95811455 eV

  energy without entropy =     -159.95811455  energy(sigma->0) =     -159.95811455


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




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


    POTLOK:  cpu time      0.3661: real time      0.3686
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.7675: real time      5.8115
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.4931: real time      0.4964
    MIXING:  cpu time      0.0181: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time      6.6473: real time      6.6973

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.6426875E-04  (-0.8824064E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688589 magnetization 

 Broyden mixing:
  rms(total) = 0.13908E-02    rms(broyden)= 0.13908E-02
  rms(prec ) = 0.18025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2114
 27.8739 10.2396  5.5903  2.8594  2.4453  2.4453  2.0126  1.5083  1.3007  1.3007
  1.1184  1.1184  0.9732  0.9732  0.9395  0.9395  0.7904  0.7904  0.8087  0.7053
  0.7053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65274.22649666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28856677
  PAW double counting   =      7225.22020318    -7241.89845184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -961.99953062
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95805029 eV

  energy without entropy =     -159.95805029  energy(sigma->0) =     -159.95805029


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




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


    POTLOK:  cpu time      0.3622: real time      0.3654
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.1259: real time      6.1749
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4996: real time      0.5029
    MIXING:  cpu time      0.0202: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time      7.0105: real time      7.0660

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.8120238E-05  (-0.1966324E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688719 magnetization 

 Broyden mixing:
  rms(total) = 0.69467E-03    rms(broyden)= 0.69467E-03
  rms(prec ) = 0.12674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3313
 29.9806 11.8764  5.8801  2.7557  2.7557  2.3275  1.8720  1.8720  1.4174  1.4174
  1.3292  1.3292  0.9574  0.9574  0.9624  0.9624  0.7775  0.7775  0.7979  0.7979
  0.6905  0.7950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65275.18804628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28825081
  PAW double counting   =      7224.81103287    -7241.48956171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -961.03737674
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95804217 eV

  energy without entropy =     -159.95804217  energy(sigma->0) =     -159.95804217


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.3591: real time      0.3615
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      5.8601: real time      5.9093
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4939: real time      0.4971
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time      6.7345: real time      6.7895

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.8070493E-04  (-0.1422594E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689235 magnetization 

 Broyden mixing:
  rms(total) = 0.51830E-03    rms(broyden)= 0.51829E-03
  rms(prec ) = 0.11048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5289
 33.2875 14.3712  6.1897  3.1803  2.4729  2.2570  2.2292  2.2292  1.4102  1.4102
  1.4649  1.0480  1.0480  1.1088  0.7904  0.7904  0.9374  0.9374  0.9228  0.8024
  0.8024  0.6950  0.7787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65276.02948086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28732450
  PAW double counting   =      7224.77895158    -7241.45749942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -960.19507755
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95812287 eV

  energy without entropy =     -159.95812287  energy(sigma->0) =     -159.95812287


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.3557: real time      0.3587
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      5.5490: real time      5.5941
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4945: real time      0.4980
    MIXING:  cpu time      0.0210: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time      6.4226: real time      6.4743

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.6592751E-05  (-0.4527771E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688804 magnetization 

 Broyden mixing:
  rms(total) = 0.51849E-03    rms(broyden)= 0.51849E-03
  rms(prec ) = 0.10560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6784
 35.6530 16.3023  6.6350  3.6106  2.7709  2.3864  2.3864  2.1983  1.4369  1.4369
  1.4302  1.4302  1.0621  1.0621  0.7864  0.7864  1.0329  0.9332  0.9332  0.9173
  0.6940  0.8028  0.7970  0.7970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65276.59307975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28799105
  PAW double counting   =      7224.78881520    -7241.46770346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -959.63181139
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95812946 eV

  energy without entropy =     -159.95812946  energy(sigma->0) =     -159.95812946


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.3532: real time      0.3561
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.0803: real time      5.1223
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4956: real time      0.5003
    MIXING:  cpu time      0.0217: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time      5.9532: real time      6.0030

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2154192E-04  (-0.3001043E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688668 magnetization 

 Broyden mixing:
  rms(total) = 0.65854E-03    rms(broyden)= 0.65854E-03
  rms(prec ) = 0.10456E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8852
 39.8129 17.9624  6.9811  4.8854  3.0311  2.4007  2.2273  2.0277  2.0277  1.3977
  1.3977  1.4817  1.1127  1.0083  1.0083  0.7895  0.7895  1.0117  0.9245  0.9245
  0.8489  0.8489  0.6930  0.7683  0.7683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65277.45332428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28841192
  PAW double counting   =      7224.45218370    -7241.13115055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -958.77193067
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95815101 eV

  energy without entropy =     -159.95815101  energy(sigma->0) =     -159.95815101


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.3512: real time      0.3539
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.8657: real time      5.9103
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      6.2195: real time      6.2669

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.4186713E-06  (-0.3830665E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688668 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.09380134
  Ewald energy   TEWEN  =     62388.04373208
  -Hartree energ DENC   =    -65278.08922793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28813558
  PAW double counting   =      7224.25829007    -7240.93724052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -958.13576665
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95815059 eV

  energy without entropy =     -159.95815059  energy(sigma->0) =     -159.95815059


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




 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 -59.2373       2 -59.2639       3 -59.2641       4 -59.2649       5 -59.2639
       6 -59.2641       7 -59.2649       8 -59.2373       9 -42.9362      10 -42.9351
      11 -42.9351      12 -42.9278      13 -42.9637      14 -42.9278      15 -42.9637
      16 -42.9362      17 -72.8545      18 -72.8551      19 -72.8526      20 -72.8545
      21 -72.8526      22 -72.8548      23 -72.8551      24 -72.8548
 
 
 
 E-fermi :  -7.2926     XC(G=0):  -2.4540     alpha+bet : -1.5731

 Fermi energy:        -7.2926076154

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1587      2.00000
      2     -22.1254      2.00000
      3     -22.0792      2.00000
      4     -22.0284      2.00000
      5     -21.9823      2.00000
      6     -21.9469      2.00000
      7     -21.9237      2.00000
      8     -21.9130      2.00000
      9     -13.1725      2.00000
     10     -13.1592      2.00000
     11     -13.1446      2.00000
     12     -13.1289      2.00000
     13     -13.1171      2.00000
     14     -13.1132      2.00000
     15     -13.1069      2.00000
     16     -13.1043      2.00000
     17      -9.2189      2.00000
     18      -9.2188      2.00000
     19      -9.2056      2.00000
     20      -9.1713      2.00000
     21      -9.1182      2.00000
     22      -9.0591      2.00000
     23      -9.0071      2.00000
     24      -8.9742      2.00000
     25      -8.6207      2.00000
     26      -8.5019      2.00000
     27      -8.3230      2.00000
     28      -8.2448      2.00000
     29      -8.2446      2.00000
     30      -8.2076      2.00000
     31      -8.1258      2.00000
     32      -8.1061      2.00000
     33      -7.9923      2.00000
     34      -7.8798      2.00000
     35      -7.8200      2.00000
     36      -7.6730      2.00000
     37      -7.6389      2.00000
     38      -7.5098      2.00000
     39      -7.4979      2.00000
     40      -7.4078      2.00000
     41      -0.0235      0.00000
     42       0.1153      0.00000
     43       0.2801      0.00000
     44       0.3072      0.00000
     45       0.3285      0.00000
     46       0.3444      0.00000
     47       0.3833      0.00000
     48       0.5129      0.00000
     49       0.5952      0.00000
     50       0.7547      0.00000
     51       0.8869      0.00000
     52       0.9061      0.00000
     53       0.9453      0.00000
     54       0.9642      0.00000
     55       1.1522      0.00000
     56       1.1688      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.1341      2.00000
      2     -22.1050      2.00000
      3     -22.0653      2.00000
      4     -22.0227      2.00000
      5     -21.9851      2.00000
      6     -21.9577      2.00000
      7     -21.9410      2.00000
      8     -21.9348      2.00000
      9     -13.1718      2.00000
     10     -13.1558      2.00000
     11     -13.1386      2.00000
     12     -13.1277      2.00000
     13     -13.1179      2.00000
     14     -13.1108      2.00000
     15     -13.1023      2.00000
     16     -13.0993      2.00000
     17      -9.2662      2.00000
     18      -9.2129      2.00000
     19      -9.1729      2.00000
     20      -9.1508      2.00000
     21      -9.1178      2.00000
     22      -9.0809      2.00000
     23      -9.0514      2.00000
     24      -9.0367      2.00000
     25      -8.6278      2.00000
     26      -8.6275      2.00000
     27      -8.5095      2.00000
     28      -8.4758      2.00000
     29      -8.3049      2.00000
     30      -8.1815      2.00000
     31      -8.0506      2.00000
     32      -8.0475      2.00000
     33      -7.8745      2.00000
     34      -7.8665      2.00000
     35      -7.6956      2.00000
     36      -7.6905      2.00000
     37      -7.5524      2.00000
     38      -7.5202      2.00000
     39      -7.4314      2.00000
     40      -7.4284      2.00000
     41      -0.0744      0.00000
     42      -0.0662      0.00000
     43       0.0048      0.00000
     44       0.0678      0.00000
     45       0.2402      0.00000
     46       0.4028      0.00000
     47       0.5292      0.00000
     48       0.5610      0.00000
     49       0.7544      0.00000
     50       0.7682      0.00000
     51       0.9981      0.00000
     52       1.0291      0.00000
     53       1.1521      0.00000
     54       1.2194      0.00000
     55       1.2833      0.00000
     56       1.3575      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -22.0710      2.00000
      2     -22.0533      2.00000
      3     -22.0313      2.00000
      4     -22.0109      2.00000
      5     -21.9983      2.00000
      6     -21.9964      2.00000
      7     -21.9829      2.00000
      8     -21.9827      2.00000
      9     -13.1652      2.00000
     10     -13.1511      2.00000
     11     -13.1401      2.00000
     12     -13.1328      2.00000
     13     -13.1110      2.00000
     14     -13.1084      2.00000
     15     -13.0898      2.00000
     16     -13.0894      2.00000
     17      -9.2818      2.00000
     18      -9.2166      2.00000
     19      -9.1823      2.00000
     20      -9.1637      2.00000
     21      -9.1325      2.00000
     22      -9.1259      2.00000
     23      -9.0825      2.00000
     24      -9.0553      2.00000
     25      -8.8097      2.00000
     26      -8.7831      2.00000
     27      -8.6010      2.00000
     28      -8.5693      2.00000
     29      -8.3308      2.00000
     30      -8.3094      2.00000
     31      -8.0697      2.00000
     32      -8.0081      2.00000
     33      -7.7965      2.00000
     34      -7.7902      2.00000
     35      -7.6107      2.00000
     36      -7.6053      2.00000
     37      -7.4832      2.00000
     38      -7.4802      2.00000
     39      -7.4101      2.00000
     40      -7.4094      2.00000
     41      -0.2760      0.00000
     42      -0.2722      0.00000
     43      -0.0819      0.00000
     44      -0.0687      0.00000
     45       0.1872      0.00000
     46       0.2100      0.00000
     47       0.4511      0.00000
     48       0.6169      0.00000
     49       0.8465      0.00000
     50       0.9033      0.00000
     51       1.1112      0.00000
     52       1.1399      0.00000
     53       1.3196      0.00000
     54       1.3321      0.00000
     55       1.4608      0.00000
     56       1.4664      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -22.1182      2.00000
      2     -22.0889      2.00000
      3     -22.0490      2.00000
      4     -22.0060      2.00000
      5     -21.9681      2.00000
      6     -21.9405      2.00000
      7     -21.9236      2.00000
      8     -21.9173      2.00000
      9     -13.4158      2.00000
     10     -13.4063      2.00000
     11     -13.3972      2.00000
     12     -13.3947      2.00000
     13     -13.3850      2.00000
     14     -13.3806      2.00000
     15     -13.3752      2.00000
     16     -13.3729      2.00000
     17      -8.7833      2.00000
     18      -8.7816      2.00000
     19      -8.7493      2.00000
     20      -8.7435      2.00000
     21      -8.7015      2.00000
     22      -8.6513      2.00000
     23      -8.6059      2.00000
     24      -8.5761      2.00000
     25      -8.4891      2.00000
     26      -8.3834      2.00000
     27      -8.2266      2.00000
     28      -8.1422      2.00000
     29      -8.1399      2.00000
     30      -8.1064      2.00000
     31      -8.0411      2.00000
     32      -8.0386      2.00000
     33      -7.9318      2.00000
     34      -7.8538      2.00000
     35      -7.7937      2.00000
     36      -7.6899      2.00000
     37      -7.6460      2.00000
     38      -7.5667      2.00000
     39      -7.5294      2.00000
     40      -7.4934      2.00000
     41      -0.1677      0.00000
     42      -0.1610      0.00000
     43      -0.1506      0.00000
     44      -0.0656      0.00000
     45      -0.0137      0.00000
     46      -0.0113      0.00000
     47       0.0741      0.00000
     48       0.1769      0.00000
     49       0.2654      0.00000
     50       0.2683      0.00000
     51       0.4945      0.00000
     52       0.6313      0.00000
     53       0.7336      0.00000
     54       0.9447      0.00000
     55       0.9681      0.00000
     56       1.0883      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -22.0976      2.00000
      2     -22.0719      2.00000
      3     -22.0374      2.00000
      4     -22.0012      2.00000
      5     -21.9704      2.00000
      6     -21.9493      2.00000
      7     -21.9371      2.00000
      8     -21.9342      2.00000
      9     -13.4197      2.00000
     10     -13.4078      2.00000
     11     -13.3996      2.00000
     12     -13.3949      2.00000
     13     -13.3788      2.00000
     14     -13.3781      2.00000
     15     -13.3655      2.00000
     16     -13.3651      2.00000
     17      -8.8282      2.00000
     18      -8.7679      2.00000
     19      -8.7586      2.00000
     20      -8.7521      2.00000
     21      -8.7079      2.00000
     22      -8.6841      2.00000
     23      -8.6515      2.00000
     24      -8.6383      2.00000
     25      -8.4832      2.00000
     26      -8.4696      2.00000
     27      -8.3532      2.00000
     28      -8.3378      2.00000
     29      -8.1830      2.00000
     30      -8.0831      2.00000
     31      -7.9754      2.00000
     32      -7.9748      2.00000
     33      -7.8401      2.00000
     34      -7.8316      2.00000
     35      -7.7049      2.00000
     36      -7.6985      2.00000
     37      -7.5939      2.00000
     38      -7.5767      2.00000
     39      -7.5058      2.00000
     40      -7.5056      2.00000
     41      -0.3172      0.00000
     42      -0.2914      0.00000
     43      -0.2192      0.00000
     44      -0.1994      0.00000
     45      -0.0837      0.00000
     46       0.0543      0.00000
     47       0.1502      0.00000
     48       0.2641      0.00000
     49       0.2928      0.00000
     50       0.3284      0.00000
     51       0.5364      0.00000
     52       0.5766      0.00000
     53       0.7814      0.00000
     54       0.8123      0.00000
     55       0.9565      0.00000
     56       1.0070      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -22.0452      2.00000
      2     -22.0291      2.00000
      3     -22.0096      2.00000
      4     -21.9923      2.00000
      5     -21.9842      2.00000
      6     -21.9834      2.00000
      7     -21.9675      2.00000
      8     -21.9672      2.00000
      9     -13.4241      2.00000
     10     -13.4182      2.00000
     11     -13.4004      2.00000
     12     -13.3960      2.00000
     13     -13.3717      2.00000
     14     -13.3695      2.00000
     15     -13.3504      2.00000
     16     -13.3498      2.00000
     17      -8.8622      2.00000
     18      -8.8107      2.00000
     19      -8.7770      2.00000
     20      -8.7761      2.00000
     21      -8.7698      2.00000
     22      -8.7563      2.00000
     23      -8.6938      2.00000
     24      -8.6369      2.00000
     25      -8.6149      2.00000
     26      -8.5433      2.00000
     27      -8.4350      2.00000
     28      -8.3878      2.00000
     29      -8.2042      2.00000
     30      -8.1785      2.00000
     31      -7.9798      2.00000
     32      -7.9389      2.00000
     33      -7.7699      2.00000
     34      -7.7628      2.00000
     35      -7.6347      2.00000
     36      -7.6316      2.00000
     37      -7.5548      2.00000
     38      -7.5532      2.00000
     39      -7.5115      2.00000
     40      -7.5112      2.00000
     41      -0.4374      0.00000
     42      -0.4324      0.00000
     43      -0.2958      0.00000
     44      -0.2794      0.00000
     45      -0.1429      0.00000
     46      -0.1071      0.00000
     47       0.0227      0.00000
     48       0.1746      0.00000
     49       0.4654      0.00000
     50       0.4686      0.00000
     51       0.5802      0.00000
     52       0.6779      0.00000
     53       0.7918      0.00000
     54       0.8150      0.00000
     55       0.9125      0.00000
     56       0.9175      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -22.0276      2.00000
      2     -22.0097      2.00000
      3     -21.9874      2.00000
      4     -21.9667      2.00000
      5     -21.9537      2.00000
      6     -21.9515      2.00000
      7     -21.9377      2.00000
      8     -21.9375      2.00000
      9     -13.7591      2.00000
     10     -13.7572      2.00000
     11     -13.7488      2.00000
     12     -13.7481      2.00000
     13     -13.7369      2.00000
     14     -13.7366      2.00000
     15     -13.7295      2.00000
     16     -13.7293      2.00000
     17      -8.2257      2.00000
     18      -8.2210      2.00000
     19      -8.1508      2.00000
     20      -8.1505      2.00000
     21      -8.1355      2.00000
     22      -8.0867      2.00000
     23      -8.0613      2.00000
     24      -8.0385      2.00000
     25      -7.9997      2.00000
     26      -7.9880      2.00000
     27      -7.9752      2.00000
     28      -7.9091      2.00000
     29      -7.8758      2.00000
     30      -7.8570      2.00000
     31      -7.8367      2.00000
     32      -7.8344      2.00000
     33      -7.8103      2.00000
     34      -7.7864      2.00000
     35      -7.7767      2.00000
     36      -7.7632      2.00000
     37      -7.7593      2.00000
     38      -7.7384      2.00000
     39      -7.6947      2.00000
     40      -7.6522      2.00000
     41      -0.7750      0.00000
     42      -0.7440      0.00000
     43      -0.5842      0.00000
     44      -0.4720      0.00000
     45      -0.2958      0.00000
     46      -0.2037      0.00000
     47      -0.1995      0.00000
     48      -0.1741      0.00000
     49      -0.1616      0.00000
     50      -0.0865      0.00000
     51      -0.0774      0.00000
     52       0.0165      0.00000
     53       0.0494      0.00000
     54       0.1842      0.00000
     55       0.2850      0.00000
     56       0.3022      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -22.0181      2.00000
      2     -22.0019      2.00000
      3     -21.9822      2.00000
      4     -21.9647      2.00000
      5     -21.9563      2.00000
      6     -21.9557      2.00000
      7     -21.9394      2.00000
      8     -21.9392      2.00000
      9     -13.7664      2.00000
     10     -13.7648      2.00000
     11     -13.7500      2.00000
     12     -13.7495      2.00000
     13     -13.7317      2.00000
     14     -13.7316      2.00000
     15     -13.7194      2.00000
     16     -13.7194      2.00000
     17      -8.2543      2.00000
     18      -8.2493      2.00000
     19      -8.2260      2.00000
     20      -8.1919      2.00000
     21      -8.1564      2.00000
     22      -8.1391      2.00000
     23      -8.0796      2.00000
     24      -8.0753      2.00000
     25      -8.0627      2.00000
     26      -7.9978      2.00000
     27      -7.9782      2.00000
     28      -7.9333      2.00000
     29      -7.8774      2.00000
     30      -7.8526      2.00000
     31      -7.8140      2.00000
     32      -7.7992      2.00000
     33      -7.7838      2.00000
     34      -7.7822      2.00000
     35      -7.7731      2.00000
     36      -7.7680      2.00000
     37      -7.7390      2.00000
     38      -7.7310      2.00000
     39      -7.6980      2.00000
     40      -7.6748      2.00000
     41      -0.6689      0.00000
     42      -0.6591      0.00000
     43      -0.4961      0.00000
     44      -0.4711      0.00000
     45      -0.3589      0.00000
     46      -0.3319      0.00000
     47      -0.2831      0.00000
     48      -0.2382      0.00000
     49      -0.2100      0.00000
     50      -0.1273      0.00000
     51      -0.0953      0.00000
     52      -0.0050      0.00000
     53       0.0347      0.00000
     54       0.0583      0.00000
     55       0.1667      0.00000
     56       0.3140      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.9954      2.00000
      2     -21.9836      2.00000
      3     -21.9717      2.00000
      4     -21.9712      2.00000
      5     -21.9648      2.00000
      6     -21.9631      2.00000
      7     -21.9424      2.00000
      8     -21.9421      2.00000
      9     -13.7782      2.00000
     10     -13.7776      2.00000
     11     -13.7525      2.00000
     12     -13.7524      2.00000
     13     -13.7234      2.00000
     14     -13.7232      2.00000
     15     -13.7025      2.00000
     16     -13.7024      2.00000
     17      -8.3264      2.00000
     18      -8.3226      2.00000
     19      -8.2661      2.00000
     20      -8.2641      2.00000
     21      -8.2394      2.00000
     22      -8.2026      2.00000
     23      -8.1481      2.00000
     24      -8.1402      2.00000
     25      -8.0151      2.00000
     26      -7.9880      2.00000
     27      -7.9628      2.00000
     28      -7.9225      2.00000
     29      -7.8974      2.00000
     30      -7.8841      2.00000
     31      -7.8421      2.00000
     32      -7.8116      2.00000
     33      -7.8007      2.00000
     34      -7.7746      2.00000
     35      -7.7720      2.00000
     36      -7.7400      2.00000
     37      -7.7162      2.00000
     38      -7.7154      2.00000
     39      -7.7048      2.00000
     40      -7.6758      2.00000
     41      -0.5768      0.00000
     42      -0.5451      0.00000
     43      -0.5297      0.00000
     44      -0.5191      0.00000
     45      -0.4653      0.00000
     46      -0.4374      0.00000
     47      -0.4270      0.00000
     48      -0.4213      0.00000
     49      -0.1742      0.00000
     50      -0.1047      0.00000
     51      -0.0880      0.00000
     52       0.0052      0.00000
     53       0.0649      0.00000
     54       0.0781      0.00000
     55       0.1007      0.00000
     56       0.1945      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
 10.288  13.684   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.684  18.198   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.392  -0.000  -0.000   8.590   0.000   0.000
 -0.005  -0.006  -0.000  -4.422   0.000   0.000   8.636  -0.000
 -0.000  -0.000  -0.000   0.000  -4.392   0.000  -0.000   8.590
 -0.000  -0.000   8.590   0.000   0.000 -18.941  -0.000  -0.000
  0.019   0.025   0.000   8.636  -0.000  -0.000 -19.007   0.000
  0.000   0.000   0.000  -0.000   8.590  -0.000   0.000 -18.941
 total augmentation occupancy for first ion, spin component:           1
  8.585  -3.839   0.000  -1.187  -0.002   0.000  -0.224  -0.000
 -3.839   1.840   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.187   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time      0.4937: real time      0.4977
    FORLOC:  cpu time      0.0602: real time      0.0605
    FORNL :  cpu time      0.9024: real time      0.9075
    STRESS:  cpu time      4.1104: real time      4.1384
    FORCOR:  cpu time      0.3966: real time      0.3987
    FORHAR:  cpu time      0.1479: real time      0.1486
    MIXING:  cpu time      0.0389: real time      0.0390
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.46104

 E6    (eV) :    -1.0884
 E8    (eV) :    -0.3726
 % E8        : 25.50
    FORVDW:  cpu time      0.0597: real time      0.0599

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.09380    26.09380    26.09380
  Ewald  -65570.85690 62742.38803 65216.50785    -0.00000    -0.00000    -0.00000
  Hartree-63642.43874 64093.88825 64830.67048    -0.00000    -0.00000    -0.00000
  E(xc)    -313.44356  -313.27260  -301.47687     0.00000    -0.00000    -0.00000
  Local  128208.84248************************     0.00000    -0.00000     0.00000
  n-local  -111.46328  -111.50527  -154.35889    -0.00000     0.00622    -0.00000
  augment     4.76851     4.78499     4.26927     0.00000    -0.00000    -0.00000
  Kinetic  1400.24575  1400.10991  1155.76387     0.00000     0.07977     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.64364    -1.82215    -1.64025    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10441     0.00192     0.03726     0.00000     0.00000     0.00000
  in kB       0.15319     0.00282     0.05467     0.00000     0.00000     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1091.99
      direct lattice vectors                 reciprocal lattice vectors
    54.065205217  0.000000000  0.000000000     0.018496184  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    54.065205217  4.756604528  4.246223031     0.018496184  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.858E+03 -.412E-13 -.137E+03   -.858E+03 -.208E-14 0.143E+03   -.441E-01 -.297E-19 -.672E+01   -.117E-01 0.900E-15 -.221E-02
   0.632E+03 -.415E-11 -.133E+03   -.632E+03 0.593E-14 0.140E+03   -.189E-02 -.154E-18 -.687E+01   -.106E-01 -.285E-14 0.101E-02
   -.378E+03 0.216E-11 -.133E+03   0.378E+03 0.346E-14 0.140E+03   -.486E-03 0.911E-20 -.686E+01   0.522E-02 0.542E-14 0.139E-02
   -.126E+03 -.131E-12 -.133E+03   0.126E+03 0.135E-14 0.140E+03   0.163E-04 -.203E-18 -.686E+01   0.123E-02 -.344E-13 0.318E-03
   -.632E+03 0.102E-12 -.133E+03   0.632E+03 -.748E-15 0.140E+03   0.189E-02 -.890E-21 -.687E+01   0.106E-01 -.269E-13 0.101E-02
   0.378E+03 -.490E-13 -.133E+03   -.378E+03 -.827E-16 0.140E+03   0.486E-03 -.127E-18 -.686E+01   -.522E-02 0.864E-14 0.139E-02
   0.126E+03 -.142E-10 -.133E+03   -.126E+03 0.929E-14 0.140E+03   -.163E-04 -.333E-19 -.686E+01   -.123E-02 0.490E-13 0.318E-03
   -.858E+03 -.161E-10 -.137E+03   0.858E+03 0.747E-14 0.143E+03   0.441E-01 -.847E-20 -.672E+01   0.117E-01 0.116E-13 -.221E-02
   -.315E+02 -.164E-13 -.325E+02   0.315E+02 -.519E-15 0.385E+02   -.337E-04 -.214E-20 -.603E+01   0.448E-03 -.799E-14 0.205E-03
   0.944E+02 0.896E-14 -.325E+02   -.944E+02 -.260E-15 0.385E+02   0.882E-04 -.281E-21 -.603E+01   -.149E-02 0.117E-14 0.394E-03
   -.944E+02 0.275E-12 -.325E+02   0.944E+02 0.155E-14 0.385E+02   -.882E-04 -.293E-20 -.603E+01   0.149E-02 0.257E-14 0.394E-03
   -.158E+03 0.896E-14 -.324E+02   0.158E+03 0.147E-14 0.384E+02   -.294E-02 0.353E-21 -.603E+01   0.269E-02 -.299E-14 0.167E-03
   -.215E+03 -.195E-11 -.331E+02   0.215E+03 0.213E-14 0.391E+02   0.149E-01 -.678E-20 -.602E+01   0.283E-02 0.433E-14 -.724E-03
   0.158E+03 -.236E-11 -.324E+02   -.158E+03 -.203E-15 0.384E+02   0.294E-02 0.492E-20 -.603E+01   -.269E-02 0.956E-15 0.167E-03
   0.215E+03 0.224E-13 -.331E+02   -.215E+03 -.316E-15 0.391E+02   -.149E-01 0.105E-19 -.602E+01   -.283E-02 0.113E-14 -.724E-03
   0.315E+02 -.360E-11 -.325E+02   -.315E+02 0.106E-14 0.385E+02   0.337E-04 -.474E-21 -.603E+01   -.448E-03 0.919E-14 0.205E-03
   -.472E+03 0.427E-12 0.141E+03   0.472E+03 -.107E-13 -.179E+03   -.206E-02 0.629E-19 0.372E+02   0.592E-02 -.200E-14 -.143E-02
   0.157E+03 -.139E-10 0.141E+03   -.157E+03 -.681E-14 -.179E+03   0.182E-03 0.168E-21 0.372E+02   -.104E-02 0.787E-13 -.669E-04
   -.790E+03 -.476E-13 0.141E+03   0.790E+03 0.625E-15 -.178E+03   0.307E-01 -.924E-19 0.372E+02   0.129E-01 -.700E-13 -.521E-03
   0.472E+03 0.275E-12 0.141E+03   -.472E+03 -.391E-14 -.179E+03   0.206E-02 0.264E-19 0.372E+02   -.592E-02 0.340E-13 -.143E-02
   0.790E+03 -.356E-11 0.141E+03   -.790E+03 -.692E-14 -.178E+03   -.307E-01 0.552E-19 0.372E+02   -.129E-01 0.323E-13 -.521E-03
   0.107E+04 -.359E-13 0.145E+03   -.107E+04 0.466E-14 -.182E+03   0.638E-01 0.773E-19 0.373E+02   -.145E-01 0.557E-13 0.303E-02
   -.157E+03 0.477E-13 0.141E+03   0.157E+03 0.950E-15 -.179E+03   -.182E-03 -.147E-18 0.372E+02   0.104E-02 -.403E-13 -.669E-04
   -.107E+04 -.553E-11 0.145E+03   0.107E+04 -.867E-14 -.182E+03   -.638E-01 -.705E-19 0.373E+02   0.145E-01 -.254E-13 0.303E-02
 -----------------------------------------------------------------------------------------------
   -.528E-10 -.624E-10 -.195E+03   0.000E+00 -.128E-14 0.853E-13   0.000E+00 -.632E-18 0.195E+03   -.393E-10 0.826E-13 0.314E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005282      0.000000     -0.051402
     22.00932      2.37830      2.18482         0.003253     -0.000000      0.008282
     30.04658      2.37830      2.18482        -0.001781      0.000000     -0.001746
     28.03726      0.00000      0.06171        -0.000220     -0.000000     -0.000363
     32.05589      0.00000      0.06171        -0.003253     -0.000000      0.008282
     24.01863      0.00000      0.06171         0.001781      0.000000     -0.001746
     26.02795      2.37830      2.18482         0.000220     -0.000000     -0.000363
     34.06521      2.37830      2.18482         0.005282      0.000000     -0.051402
     28.03726      0.00000      1.15413        -0.000026      0.000000      0.000236
     24.01863      0.00000      1.15413         0.000408     -0.000000      0.000072
     30.04658      2.37830      3.27724        -0.000408     -0.000000      0.000072
     32.05589      0.00000      1.15413        -0.001219     -0.000000     -0.001020
     34.06521      2.37830      3.27724        -0.000532     -0.000000      0.039190
     22.00932      2.37830      3.27724         0.001219     -0.000000     -0.001020
     20.00000      0.00000      1.15413         0.000532      0.000000      0.039190
     26.02795      2.37830      3.27724         0.000026      0.000000      0.000236
     30.04658      2.37830      1.02490        -0.002118     -0.000000      0.001446
     26.02795      2.37830      1.02490         0.000252     -0.000000      0.000378
     32.05589      0.00000      3.14801        -0.004589      0.000000     -0.005764
     24.01863      0.00000      3.14801         0.002118     -0.000000      0.001446
     22.00932      2.37830      1.02490         0.004589      0.000000     -0.005764
     20.00000      0.00000      3.14801        -0.013937     -0.000000      0.010691
     28.03726      0.00000      3.14801        -0.000252     -0.000000      0.000378
     34.06521      2.37830      1.02490         0.013937     -0.000000      0.010691
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.002688


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -161.41919378 eV

  energy  without entropy=     -161.41919378  energy(sigma->0) =     -161.41919378
 


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


    POTLOK:  cpu time      0.3602: real time      0.3632


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


 writing wavefunctions
     LOOP+:  cpu time    204.9414: real time    206.4985
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   172860. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      35380. kBytes
   fftplans  :      26891. kBytes
   grid      :      46711. kBytes
   one-center:         18. kBytes
   wavefun   :      33860. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      226.359
                            User time (sec):      203.778
                          System time (sec):       22.581
                         Elapsed time (sec):      230.045
  
                   Maximum memory used (kb):      550200.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       220281
                          Major page faults:          107
                 Voluntary context switches:         2323
