 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  20:31:56
 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  0.342  0.000  0.015-  17 1.09  34 1.16
   2  0.553  0.500  0.515-  15 1.09  35 1.16
   3  0.500  0.000  0.015-  16 1.09  28 1.16
   4  0.500  0.500  0.515-  19 1.09  27 1.16
   5  0.553  0.000  0.015-  13 1.09  25 1.16
   6  0.605  0.000  0.015-  23 1.09  29 1.16
   7  0.342  0.500  0.515-  22 1.09  36 1.16
   8  0.447  0.000  0.015-  20 1.09  30 1.16
   9  0.605  0.500  0.515-  14 1.09  26 1.16
  10  0.395  0.000  0.015-  18 1.09  32 1.16
  11  0.395  0.500  0.515-  21 1.09  33 1.16
  12  0.447  0.500  0.515-  24 1.09  31 1.16
  13  0.553  0.000  0.272-   5 1.09
  14  0.605  0.500  0.772-   9 1.09
  15  0.553  0.500  0.772-   2 1.09
  16  0.500  0.000  0.272-   3 1.09
  17  0.342  0.000  0.272-   1 1.09
  18  0.395  0.000  0.272-  10 1.09
  19  0.500  0.500  0.772-   4 1.09
  20  0.447  0.000  0.272-   8 1.09
  21  0.395  0.500  0.772-  11 1.09
  22  0.342  0.500  0.772-   7 1.09
  23  0.605  0.000  0.272-   6 1.09
  24  0.447  0.500  0.772-  12 1.09
  25  0.553  0.000  0.741-   5 1.16
  26  0.605  0.500  0.241-   9 1.16
  27  0.500  0.500  0.241-   4 1.16
  28  0.500  0.000  0.741-   3 1.16
  29  0.605  0.000  0.741-   6 1.16
  30  0.447  0.000  0.741-   8 1.16
  31  0.447  0.500  0.241-  12 1.16
  32  0.395  0.000  0.741-  10 1.16
  33  0.395  0.500  0.241-  11 1.16
  34  0.342  0.000  0.741-   1 1.16
  35  0.553  0.500  0.241-   2 1.16
  36  0.342  0.500  0.241-   7 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =     9.3818650266
 COS(beta)  =    -0.0078824923
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = ( -44.3272476041, -38.0528362211,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =     9.3818650266
 COS(beta)  =    -0.0078824923
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  44.3272476041,  38.0528362211,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =     9.3818650266
 COS(beta)  =    -0.0078824923
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  44.3272476041,  38.0528362211,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :     772.3189

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031 -2.378302264  2.123111515     0.104607588 -0.121856001  0.235503409
     2.009315031 -2.378302264 -2.123111515     0.104607588 -0.121856001 -0.235503409
    44.327247604 38.052836221 -0.000000000     0.013075948  0.011047250  0.000000000

  length of vectors
     3.768457384  3.768457384 58.420229584     0.285049975  0.285049975  0.017117890

  position of ions in fractional coordinates (direct lattice)
     0.753394702  0.724330123  0.342357802
     0.434911485  0.405846907  0.552547399
     0.014532289  0.985467711  0.500000000
     0.855290681  0.826226102  0.605094799
     0.594153093  0.565088515  0.447452601
     0.173773898  0.144709319  0.394905201
     0.692180330  0.148578062  0.552547399
     0.112559526  0.568957258  0.605094799
     0.271801134  0.728198866  0.500000000
     0.010663546  0.467061278  0.342357802
     0.431042742  0.887440474  0.394905201
     0.851421938  0.307819670  0.447452601
     0.161745725  0.679012666  0.552547399
     0.582124921  0.099391862  0.605094799
     0.741366530  0.258633470  0.500000000
     0.320987334  0.838254275  0.447452601
     0.900608138  0.417875079  0.394905201
     0.480228942  0.997495883  0.342357802

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.013075948  0.011047250  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
     0.017117890  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=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16259
   dimension x,y,z NGX =   750 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  1500 NGYF=  128 NGZF=   84
   support grid    NGXF=  1500 NGYF=  128 NGZF=   84
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.30, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.61, 34.17, 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. 187.07 15.23 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=  -0.134E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     120.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      42.91       289.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.698543  1.320055  6.639127  0.487962
  Thomas-Fermi vector in A             =   1.782175
 
 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           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1544.64
      direct lattice vectors                 reciprocal lattice vectors
    76.476288101  0.000000000  0.000000000     0.013075948  0.011047250  0.000000000
    -4.018630062  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
    76.476288101  6.226931364  4.246223031     0.017117890  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1544.64
      direct lattice vectors                 reciprocal lattice vectors
    76.476288101  0.000000000  0.000000000     0.013075948  0.011047250  0.000000000
    -4.018630062  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) 
   0.34235780  0.00000000  0.01453229
   0.55254740  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.55254740  0.00000000  0.01453229
   0.60509480  0.00000000  0.01453229
   0.34235780  0.50000000  0.51453229
   0.44745260  0.00000000  0.01453229
   0.60509480  0.50000000  0.51453229
   0.39490520  0.00000000  0.01453229
   0.39490520  0.50000000  0.51453229
   0.44745260  0.50000000  0.51453229
   0.55254740  0.00000000  0.27180113
   0.60509480  0.50000000  0.77180113
   0.55254740  0.50000000  0.77180113
   0.50000000  0.00000000  0.27180113
   0.34235780  0.00000000  0.27180113
   0.39490520  0.00000000  0.27180113
   0.50000000  0.50000000  0.77180113
   0.44745260  0.00000000  0.27180113
   0.39490520  0.50000000  0.77180113
   0.34235780  0.50000000  0.77180113
   0.60509480  0.00000000  0.27180113
   0.44745260  0.50000000  0.77180113
   0.55254740  0.00000000  0.74136653
   0.60509480  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.50000000  0.00000000  0.74136653
   0.60509480  0.00000000  0.74136653
   0.44745260  0.00000000  0.74136653
   0.44745260  0.50000000  0.24136653
   0.39490520  0.00000000  0.74136653
   0.39490520  0.50000000  0.24136653
   0.34235780  0.00000000  0.74136653
   0.55254740  0.50000000  0.24136653
   0.34235780  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  40.24745908  2.37830226  2.18481886
  38.23814405  0.00000000  0.06170734
  36.22882902  2.37830226  2.18481886
  42.25677411  0.00000000  0.06170734
  46.27540417  0.00000000  0.06170734
  24.17293883  2.37830226  2.18481886
  34.21951399  0.00000000  0.06170734
  44.26608914  2.37830226  2.18481886
  30.20088393  0.00000000  0.06170734
  28.19156890  2.37830226  2.18481886
  32.21019896  2.37830226  2.18481886
  42.25677411  0.00000000  1.15412824
  44.26608914  2.37830226  3.27723975
  40.24745908  2.37830226  3.27723975
  38.23814405  0.00000000  1.15412824
  26.18225386  0.00000000  1.15412824
  30.20088393  0.00000000  1.15412824
  36.22882902  2.37830226  3.27723975
  34.21951399  0.00000000  1.15412824
  28.19156890  2.37830226  3.27723975
  24.17293883  2.37830226  3.27723975
  46.27540417  0.00000000  1.15412824
  32.21019896  2.37830226  3.27723975
  42.25677411  0.00000000  3.14800763
  44.26608914  2.37830226  1.02489612
  36.22882902  2.37830226  1.02489612
  38.23814405  0.00000000  3.14800763
  46.27540417  0.00000000  3.14800763
  34.21951399  0.00000000  3.14800763
  32.21019896  2.37830226  1.02489612
  30.20088393  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  40.24745908  2.37830226  1.02489612
  24.17293883  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   94855
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:   94819
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:   94741
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   94745
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:   94734
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:   94748
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   94522
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:   94555
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:   94653

 maximum and minimum number of plane-waves per node :     23892    23368

 maximum number of plane-waves:     94855
 maximum index in each direction: 
   IXMAX=  187   IYMAX=   15   IZMAX=   10
   IXMIN= -187   IYMIN=  -15   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   289197. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54687. kBytes
   fftplans  :      49694. kBytes
   grid      :      86245. kBytes
   one-center:         27. kBytes
   wavefun   :      68544. kBytes
 
     INWAV:  cpu time      3.5148: real time      3.5675
 Broyden mixing: mesh for mixing (old mesh)
   NGX =375   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 244125 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     120.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          985 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.153
 Maximum number of real-space cells 1x 6x 7
 Maximum number of reciprocal cells15x 2x 1

    FEWALD:  cpu time      0.0018: real time      0.0019


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




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


    POTLOK:  cpu time      0.7095: real time      0.7150
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     17.8631: real time     18.0312
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      1.4586: real time      1.4709
    MIXING:  cpu time      0.0327: real time      0.0329
    --------------------------------------------
      LOOP:  cpu time     20.0712: real time     20.2573

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2617928E+03  (-0.8423851E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        4.0988719 magnetization 

 Broyden mixing:
  rms(total) = 0.28811E+01    rms(broyden)= 0.28811E+01
  rms(prec ) = 0.29046E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115077.19477257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       406.38289536
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1822.51095828
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -261.79284943 eV

  energy without entropy =     -261.79284943  energy(sigma->0) =     -261.79284943


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




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


    POTLOK:  cpu time      0.7128: real time      0.7191
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     17.6275: real time     17.7923
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.4778: real time      1.4897
    MIXING:  cpu time      0.0289: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     19.8515: real time     20.0348

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1816749E+02  (-0.3695370E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.7153846 magnetization 

 Broyden mixing:
  rms(total) = 0.15721E+01    rms(broyden)= 0.15721E+01
  rms(prec ) = 0.15803E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4506
  1.4506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115268.60127616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       418.79372333
  PAW double counting   =      6006.44139915    -6030.00589705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1623.01451123
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.62536368 eV

  energy without entropy =     -243.62536368  energy(sigma->0) =     -243.62536368


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




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


    POTLOK:  cpu time      0.7058: real time      0.7106
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     18.3158: real time     18.4867
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      1.4681: real time      1.4792
    MIXING:  cpu time      0.0293: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time     20.5244: real time     20.7114

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3529556E+01  (-0.1201119E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.6817252 magnetization 

 Broyden mixing:
  rms(total) = 0.69517E+00    rms(broyden)= 0.69516E+00
  rms(prec ) = 0.69712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5202
  0.9796  2.0609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115368.15323432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.48885809
  PAW double counting   =      8612.28425503    -8637.17989957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1525.29698551
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.09580800 eV

  energy without entropy =     -240.09580800  energy(sigma->0) =     -240.09580800


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




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


    POTLOK:  cpu time      0.7047: real time      0.7105
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     19.3025: real time     19.4880
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.4812: real time      1.4940
    MIXING:  cpu time      0.0297: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     21.5227: real time     21.7269

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1190517E+00  (-0.1720027E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5514838 magnetization 

 Broyden mixing:
  rms(total) = 0.21653E+00    rms(broyden)= 0.21653E+00
  rms(prec ) = 0.21761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  2.1161  0.8839  1.4200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115403.30423720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99848666
  PAW double counting   =     10383.15112968   -10408.51530445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1492.06802930
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.97675633 eV

  energy without entropy =     -239.97675633  energy(sigma->0) =     -239.97675633


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




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


    POTLOK:  cpu time      0.7091: real time      0.7145
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     18.8228: real time     18.9980
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4705: real time      1.4821
    MIXING:  cpu time      0.0291: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time     21.0355: real time     21.2281

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3281360E-01  (-0.1810805E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5461920 magnetization 

 Broyden mixing:
  rms(total) = 0.65100E-01    rms(broyden)= 0.65100E-01
  rms(prec ) = 0.66038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4837
  2.2875  0.9979  1.0629  1.5865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115398.60703101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.71219281
  PAW double counting   =     10750.64131308   -10775.78710986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1496.66450602
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.94394272 eV

  energy without entropy =     -239.94394272  energy(sigma->0) =     -239.94394272


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




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


    POTLOK:  cpu time      0.7088: real time      0.7143
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     21.2163: real time     21.4173
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      1.4754: real time      1.4911
    MIXING:  cpu time      0.0302: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time     23.4349: real time     23.6571

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2385253E-03  (-0.2081161E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5579582 magnetization 

 Broyden mixing:
  rms(total) = 0.26319E-01    rms(broyden)= 0.26319E-01
  rms(prec ) = 0.27849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4264
  2.2431  1.5732  1.5732  0.8713  0.8713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115400.69852646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.77932729
  PAW double counting   =     10870.52191632   -10895.58372174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1494.72389789
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.94370420 eV

  energy without entropy =     -239.94370420  energy(sigma->0) =     -239.94370420


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




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


    POTLOK:  cpu time      0.7106: real time      0.7176
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     19.7739: real time     19.9574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.4707: real time      1.4822
    MIXING:  cpu time      0.0311: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     21.9901: real time     22.1922

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.8146456E-03  (-0.1742809E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5551837 magnetization 

 Broyden mixing:
  rms(total) = 0.14380E-01    rms(broyden)= 0.14380E-01
  rms(prec ) = 0.16691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5739
  2.6943  2.3020  1.4522  0.9290  0.9290  1.1371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115403.47202441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.86294281
  PAW double counting   =     10850.90367663   -10875.95217782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1492.04650504
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.94288955 eV

  energy without entropy =     -239.94288955  energy(sigma->0) =     -239.94288955


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




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


    POTLOK:  cpu time      0.7107: real time      0.7163
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.8095: real time     19.9916
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4788: real time      1.4927
    MIXING:  cpu time      0.0300: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time     22.0329: real time     22.2346

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1375923E-02  (-0.9239037E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5544481 magnetization 

 Broyden mixing:
  rms(total) = 0.45535E-02    rms(broyden)= 0.45535E-02
  rms(prec ) = 0.89709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5209
  2.6727  2.3289  1.4462  1.4462  0.9262  0.9262  0.8997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115407.16467991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.92190007
  PAW double counting   =     10844.08259770   -10869.10044259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1488.44208718
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.94151363 eV

  energy without entropy =     -239.94151363  energy(sigma->0) =     -239.94151363


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




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


    POTLOK:  cpu time      0.7112: real time      0.7183
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     20.4961: real time     20.6883
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4735: real time      1.4855
    MIXING:  cpu time      0.0329: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     22.7179: real time     22.9294

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.5597561E-03  (-0.1862757E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5548427 magnetization 

 Broyden mixing:
  rms(total) = 0.39240E-02    rms(broyden)= 0.39240E-02
  rms(prec ) = 0.83781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5284
  2.7682  2.4460  1.6875  1.6875  0.9359  0.9359  0.8990  0.8676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115408.91038553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.92477556
  PAW double counting   =     10842.48567281   -10867.50497919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1486.69723579
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.94095387 eV

  energy without entropy =     -239.94095387  energy(sigma->0) =     -239.94095387


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




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


    POTLOK:  cpu time      0.7151: real time      0.7202
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     19.8192: real time     20.0066
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.4736: real time      1.4863
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     22.0440: real time     22.2495

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1471588E-02  (-0.4265669E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5546987 magnetization 

 Broyden mixing:
  rms(total) = 0.31964E-02    rms(broyden)= 0.31964E-02
  rms(prec ) = 0.73632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7081
  4.1575  2.5942  2.2838  1.3727  1.3727  0.9344  0.9344  0.8617  0.8617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115413.81479748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.94627483
  PAW double counting   =     10836.19752226   -10861.22083852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1481.80884165
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93948229 eV

  energy without entropy =     -239.93948229  energy(sigma->0) =     -239.93948229


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




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


    POTLOK:  cpu time      0.7186: real time      0.7249
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     19.6618: real time     19.8522
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.4682: real time      1.4799
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     21.8852: real time     22.0938

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1883928E-02  (-0.8379973E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5542696 magnetization 

 Broyden mixing:
  rms(total) = 0.34527E-02    rms(broyden)= 0.34526E-02
  rms(prec ) = 0.66511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9079
  5.9148  2.6856  2.3656  1.8878  1.5273  0.9624  0.9624  0.9578  0.9076  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115420.94429667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97257395
  PAW double counting   =     10834.58378272   -10859.61158971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1474.69926693
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93759836 eV

  energy without entropy =     -239.93759836  energy(sigma->0) =     -239.93759836


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




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


    POTLOK:  cpu time      0.7124: real time      0.7177
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     20.0970: real time     20.2887
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      1.4778: real time      1.4906
    MIXING:  cpu time      0.0317: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     22.3237: real time     22.5339

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2459262E-02  (-0.8522627E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5541392 magnetization 

 Broyden mixing:
  rms(total) = 0.23755E-02    rms(broyden)= 0.23755E-02
  rms(prec ) = 0.52920E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1182
  8.2821  2.9810  2.5393  2.2372  1.4365  1.2053  0.9826  0.9128  0.9128  0.9050
  0.9050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115428.75747914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97514602
  PAW double counting   =     10839.30521842   -10864.32890408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1466.89031859
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93513910 eV

  energy without entropy =     -239.93513910  energy(sigma->0) =     -239.93513910


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




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


    POTLOK:  cpu time      0.7105: real time      0.7169
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.1258: real time     20.3169
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4706: real time      1.4827
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     22.3434: real time     22.5532

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1115681E-02  (-0.6659530E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5542892 magnetization 

 Broyden mixing:
  rms(total) = 0.28848E-02    rms(broyden)= 0.28847E-02
  rms(prec ) = 0.48779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1362
  9.0535  2.9861  2.5084  2.2887  1.5778  1.5778  0.9679  0.9679  1.0587  0.9132
  0.9132  0.8206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115435.30845445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97181198
  PAW double counting   =     10842.16770317   -10867.18568350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1460.34059890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93402341 eV

  energy without entropy =     -239.93402341  energy(sigma->0) =     -239.93402341


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




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


    POTLOK:  cpu time      0.7100: real time      0.7151
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     22.8856: real time     23.1050
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.4814: real time      1.4943
    MIXING:  cpu time      0.0336: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     25.1153: real time     25.3533

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.2890825E-03  (-0.6425194E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5540837 magnetization 

 Broyden mixing:
  rms(total) = 0.19678E-02    rms(broyden)= 0.19678E-02
  rms(prec ) = 0.35676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4170
 11.7800  4.0666  2.6117  2.3827  1.9304  1.5822  1.2512  1.2512  0.9471  0.9471
  0.8960  0.8960  0.8792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115443.29356112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.97985322
  PAW double counting   =     10837.13930211   -10862.15713092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1452.36339590
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93373433 eV

  energy without entropy =     -239.93373433  energy(sigma->0) =     -239.93373433


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




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


    POTLOK:  cpu time      0.7092: real time      0.7147
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     20.2556: real time     20.4508
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4707: real time      1.4851
    MIXING:  cpu time      0.0345: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     22.4748: real time     22.6903

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2947121E-03  (-0.1119304E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5539025 magnetization 

 Broyden mixing:
  rms(total) = 0.20137E-02    rms(broyden)= 0.20137E-02
  rms(prec ) = 0.31869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2883
 11.9164  4.2132  2.6091  2.3888  1.8296  1.7271  1.2818  1.2818  0.9494  0.9494
  0.8775  0.8968  0.8968  0.2190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115448.07372163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98389717
  PAW double counting   =     10837.44510475   -10862.46309314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1447.58682505
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93343962 eV

  energy without entropy =     -239.93343962  energy(sigma->0) =     -239.93343962


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




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


    POTLOK:  cpu time      0.7099: real time      0.7166
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     20.5166: real time     20.7246
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.4718: real time      1.4852
    MIXING:  cpu time      0.0355: real time      0.0357
    --------------------------------------------
      LOOP:  cpu time     22.7376: real time     22.9660

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1721965E-03  (-0.6462376E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5539160 magnetization 

 Broyden mixing:
  rms(total) = 0.21422E-02    rms(broyden)= 0.21422E-02
  rms(prec ) = 0.31113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3828
 12.7974  5.1511  2.8653  2.5423  2.2069  1.4159  1.4159  1.1032  0.9519  0.9519
  0.9186  0.9186  0.8455  0.8290  0.8290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115450.01108472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98486736
  PAW double counting   =     10837.26897821   -10862.28866594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1445.64890501
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93361182 eV

  energy without entropy =     -239.93361182  energy(sigma->0) =     -239.93361182


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




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


    POTLOK:  cpu time      0.7106: real time      0.7158
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     21.6446: real time     21.8729
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      1.4674: real time      1.4823
    MIXING:  cpu time      0.0357: real time      0.0360
    --------------------------------------------
      LOOP:  cpu time     23.8632: real time     24.1119

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.3856479E-04  (-0.3689704E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5538768 magnetization 

 Broyden mixing:
  rms(total) = 0.20716E-02    rms(broyden)= 0.20716E-02
  rms(prec ) = 0.29551E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6749
 17.1017  5.9293  2.7507  2.4594  2.2955  1.6643  1.6643  1.3626  1.3626  1.0265
  0.9270  0.9270  0.8667  0.8667  0.7971  0.7971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115451.93696494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98829746
  PAW double counting   =     10835.82719268   -10860.84819986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1443.72517399
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93365038 eV

  energy without entropy =     -239.93365038  energy(sigma->0) =     -239.93365038


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




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


    POTLOK:  cpu time      0.7082: real time      0.7149
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.6648: real time     19.8797
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.4821: real time      1.4949
    MIXING:  cpu time      0.0362: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time     21.8952: real time     22.1297

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9187140E-04  (-0.6306895E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5539652 magnetization 

 Broyden mixing:
  rms(total) = 0.11645E-02    rms(broyden)= 0.11645E-02
  rms(prec ) = 0.22249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0793
 22.9497  7.2243  3.6033  2.6650  2.5482  2.2230  1.4596  1.2306  1.1814  1.0277
  1.0277  0.9244  0.9244  0.8668  0.8668  0.8127  0.8127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115454.45868564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98773309
  PAW double counting   =     10838.29489265   -10863.31632740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1441.20255322
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93374225 eV

  energy without entropy =     -239.93374225  energy(sigma->0) =     -239.93374225


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




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


    POTLOK:  cpu time      0.7110: real time      0.7167
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     20.0257: real time     20.2147
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.4687: real time      1.4804
    MIXING:  cpu time      0.0389: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time     22.2488: real time     22.4553

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1153887E-03  (-0.7923927E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5541320 magnetization 

 Broyden mixing:
  rms(total) = 0.17465E-02    rms(broyden)= 0.17465E-02
  rms(prec ) = 0.24374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9708
 23.5977  7.2631  3.2332  2.5746  2.5746  2.1938  1.4405  1.0867  1.0867  1.1884
  1.1884  0.8987  0.8987  0.9180  0.9180  0.8786  0.8786  0.6567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115456.53435523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98729171
  PAW double counting   =     10838.43926557   -10863.46066027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1439.12659770
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93385764 eV

  energy without entropy =     -239.93385764  energy(sigma->0) =     -239.93385764


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




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


    POTLOK:  cpu time      0.7105: real time      0.7163
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.5849: real time     19.7725
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      1.4805: real time      1.4940
    MIXING:  cpu time      0.0398: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     21.8196: real time     22.0268

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5821959E-04  (-0.6071374E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5540465 magnetization 

 Broyden mixing:
  rms(total) = 0.11061E-02    rms(broyden)= 0.11061E-02
  rms(prec ) = 0.19944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9373
 24.5715  7.4923  3.4579  2.4880  2.3338  2.3338  1.4402  1.4402  0.9602  0.9602
  1.0264  1.0264  1.0663  0.9366  0.9366  0.9217  0.8591  0.7785  0.7785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115456.82960883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98758698
  PAW double counting   =     10838.30144546   -10863.32220358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1438.83233417
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93391586 eV

  energy without entropy =     -239.93391586  energy(sigma->0) =     -239.93391586


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




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


    POTLOK:  cpu time      0.7086: real time      0.7153
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.1143: real time     18.2914
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.4664: real time      1.4806
    MIXING:  cpu time      0.0417: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     20.3357: real time     20.5340

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4995708E-04  (-0.2940617E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5540293 magnetization 

 Broyden mixing:
  rms(total) = 0.87358E-03    rms(broyden)= 0.87358E-03
  rms(prec ) = 0.18141E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1510
 27.9205  7.9482  4.0282  2.6391  2.6391  2.2918  1.6842  1.6842  1.4540  1.2956
  1.2956  1.1103  0.8599  0.8599  0.9353  0.9353  0.9197  0.8726  0.8726  0.7742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115457.59188482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98835494
  PAW double counting   =     10837.62896090   -10862.64941711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1438.07117802
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93396582 eV

  energy without entropy =     -239.93396582  energy(sigma->0) =     -239.93396582


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




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


    POTLOK:  cpu time      0.7144: real time      0.7198
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     19.2051: real time     19.4077
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4822: real time      1.4958
    MIXING:  cpu time      0.0437: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time     21.4492: real time     21.6711

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1407005E-03  (-0.2274312E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5538417 magnetization 

 Broyden mixing:
  rms(total) = 0.10972E-02    rms(broyden)= 0.10972E-02
  rms(prec ) = 0.16275E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3190
 30.7222  9.1858  5.4778  2.9343  2.3716  2.3716  1.9288  1.9288  1.4385  1.1237
  1.1237  1.1731  0.8506  0.8506  0.9630  0.9630  0.9020  0.9020  0.8709  0.8087
  0.8087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115461.82705133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99048014
  PAW double counting   =     10838.31466458   -10863.33420182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1433.83919637
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93410652 eV

  energy without entropy =     -239.93410652  energy(sigma->0) =     -239.93410652


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




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


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.8983: real time     20.0906
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.4758: real time      1.4879
    MIXING:  cpu time      0.0455: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time     22.1460: real time     22.3565

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.9548648E-04  (-0.1837664E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5537967 magnetization 

 Broyden mixing:
  rms(total) = 0.15485E-02    rms(broyden)= 0.15485E-02
  rms(prec ) = 0.18940E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1942
 30.3603  9.0478  5.3386  2.8890  2.3720  2.3720  2.0125  2.0125  1.2930  1.2930
  1.4577  1.1478  0.8935  0.8935  0.9714  0.9714  0.8990  0.8990  0.8898  0.7823
  0.7823  0.6935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115463.22909915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99094383
  PAW double counting   =     10838.10753480   -10863.12680020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1432.43778860
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93401103 eV

  energy without entropy =     -239.93401103  energy(sigma->0) =     -239.93401103


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




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


    POTLOK:  cpu time      0.7179: real time      0.7251
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     18.9792: real time     19.1648
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      1.4762: real time      1.4891
    MIXING:  cpu time      0.0465: real time      0.0468
    --------------------------------------------
      LOOP:  cpu time     21.2249: real time     21.4309

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2520919E-03  (-0.3003664E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5539483 magnetization 

 Broyden mixing:
  rms(total) = 0.20809E-02    rms(broyden)= 0.20809E-02
  rms(prec ) = 0.23084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6368
 34.8586 12.8836  7.0619  3.9765  2.8828  2.3862  2.2569  1.9686  1.5589  1.1357
  1.1357  1.2524  1.2524  1.0319  1.0319  0.8545  0.8545  0.9452  0.9452  0.9254
  0.7970  0.8249  0.8249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115464.31826054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99010551
  PAW double counting   =     10837.72379298   -10862.74392684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1431.34717251
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93426312 eV

  energy without entropy =     -239.93426312  energy(sigma->0) =     -239.93426312


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




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


    POTLOK:  cpu time      0.7164: real time      0.7227
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.3634: real time     20.5569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.4708: real time      1.4823
    MIXING:  cpu time      0.0517: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time     22.6062: real time     22.8180

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.4334321E-04  (-0.2379362E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5540627 magnetization 

 Broyden mixing:
  rms(total) = 0.24108E-02    rms(broyden)= 0.24108E-02
  rms(prec ) = 0.25563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6579
 36.5672 14.1784  7.2586  3.8496  2.8440  2.2840  2.2485  2.2485  1.6337  1.0884
  1.0884  1.3683  1.2404  0.9236  0.9236  0.9637  0.9637  0.9305  0.9305  0.8989
  0.8989  0.8239  0.8174  0.8174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115466.63892325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.98984906
  PAW double counting   =     10837.71653842   -10862.73723320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1429.02573578
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93430647 eV

  energy without entropy =     -239.93430647  energy(sigma->0) =     -239.93430647


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




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


    POTLOK:  cpu time      0.7142: real time      0.7197
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.1828: real time     20.3722
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      1.4762: real time      1.4888
    MIXING:  cpu time      0.0508: real time      0.0511
    --------------------------------------------
      LOOP:  cpu time     22.4279: real time     22.6356

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3425897E-05  (-0.5458051E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5540468 magnetization 

 Broyden mixing:
  rms(total) = 0.15160E-02    rms(broyden)= 0.15160E-02
  rms(prec ) = 0.17142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5226
 36.5807 14.2073  7.2879  3.8559  2.8346  2.3057  2.3057  2.2387  1.5749  1.0420
  1.0420  1.2951  1.2951  0.9549  0.9549  0.9531  0.9531  0.9315  0.9315  0.8951
  0.8951  0.8259  0.8231  0.8231  0.2579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115467.00161232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99012839
  PAW double counting   =     10837.83744561   -10862.85811162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1428.66335824
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93430989 eV

  energy without entropy =     -239.93430989  energy(sigma->0) =     -239.93430989


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




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


    POTLOK:  cpu time      0.7103: real time      0.7161
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     20.5885: real time     20.7864
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4694: real time      1.4814
    MIXING:  cpu time      0.0560: real time      0.0563
    --------------------------------------------
      LOOP:  cpu time     22.8279: real time     23.0440

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1724171E-04  (-0.9145118E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5540221 magnetization 

 Broyden mixing:
  rms(total) = 0.99195E-03    rms(broyden)= 0.99195E-03
  rms(prec ) = 0.12626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6516
 38.1394 16.1181  7.5710  4.3876  2.8558  2.4018  2.4018  2.1876  1.4486  1.4486
  1.2880  1.2880  1.4537  1.2217  1.2217  0.8829  0.8829  0.9773  0.9773  0.9046
  0.9046  0.9077  0.8294  0.8294  0.7062  0.7062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115467.09501390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99007607
  PAW double counting   =     10837.89247409   -10862.91312809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1428.56993358
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93432713 eV

  energy without entropy =     -239.93432713  energy(sigma->0) =     -239.93432713


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.7039: real time      0.7106
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     20.0431: real time     20.2531
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4791: real time      1.4935
    MIXING:  cpu time      0.0577: real time      0.0582
    --------------------------------------------
      LOOP:  cpu time     22.2878: real time     22.5194

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6013403E-04  (-0.8675896E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5539051 magnetization 

 Broyden mixing:
  rms(total) = 0.73028E-03    rms(broyden)= 0.73028E-03
  rms(prec ) = 0.10117E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9219
 43.0911 18.9398  8.1180  5.0056  3.0056  2.7937  2.3545  2.3545  2.2014  1.5543
  1.1743  1.1743  1.2669  1.2669  1.0964  1.0964  0.9071  0.9071  0.9630  0.9630
  0.8227  0.8227  0.9042  0.8597  0.8597  0.8013  0.5863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115467.90229954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99052128
  PAW double counting   =     10837.95251917   -10862.97259128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1427.76373518
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93438727 eV

  energy without entropy =     -239.93438727  energy(sigma->0) =     -239.93438727


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.6986: real time      0.7049
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     22.3723: real time     22.5877
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4732: real time      1.4849
    MIXING:  cpu time      0.0579: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time     24.6060: real time     24.8402

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.2300490E-04  (-0.3756998E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5537338 magnetization 

 Broyden mixing:
  rms(total) = 0.22025E-02    rms(broyden)= 0.22025E-02
  rms(prec ) = 0.23042E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8001
 43.1553 19.1027  8.1118  5.0644  2.9840  2.7500  2.3389  2.3389  2.2090  1.5758
  1.1652  1.1652  1.3780  1.2098  1.0777  1.0777  0.9125  0.9125  0.9516  0.9516
  0.8324  0.8324  0.8802  0.8516  0.8516  0.7527  0.6157  0.3528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115468.66976341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99157098
  PAW double counting   =     10837.62789471   -10862.64753870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1426.99777214
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93441027 eV

  energy without entropy =     -239.93441027  energy(sigma->0) =     -239.93441027


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.6987: real time      0.7040
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     19.0963: real time     19.2915
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      1.4771: real time      1.4897
    MIXING:  cpu time      0.0615: real time      0.0618
    --------------------------------------------
      LOOP:  cpu time     21.3375: real time     21.5511

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2245022E-05  (-0.1469703E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5537930 magnetization 

 Broyden mixing:
  rms(total) = 0.23248E-02    rms(broyden)= 0.23248E-02
  rms(prec ) = 0.24192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6717
 43.2189 19.0795  8.1111  5.0485  2.9647  2.7593  2.3500  2.3500  2.2126  1.5662
  1.1659  1.1659  1.3791  1.2061  1.0725  1.0725  0.9152  0.9152  0.9492  0.9492
  0.8332  0.8332  0.8814  0.8490  0.8490  0.7488  0.6217  0.1616  0.2504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115468.76335719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99166720
  PAW double counting   =     10837.64352313   -10862.66332307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1426.90412087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93441252 eV

  energy without entropy =     -239.93441252  energy(sigma->0) =     -239.93441252


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.6995: real time      0.7047
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     16.8334: real time     17.0009
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     17.5379: real time     17.7107

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.5146994E-06  (-0.2523616E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5537930 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.50600413
  Ewald energy   TEWEN  =    111120.97500596
  -Hartree energ DENC   =   -115468.79447458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.99164175
  PAW double counting   =     10837.65603002   -10862.67587592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1426.87293258
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.93441303 eV

  energy without entropy =     -239.93441303  energy(sigma->0) =     -239.93441303


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




 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 -59.1619       2 -59.1733       3 -59.1809       4 -59.1809       5 -59.1733
       6 -59.1619       7 -59.1619       8 -59.1809       9 -59.1619      10 -59.1733
      11 -59.1733      12 -59.1809      13 -42.8456      14 -42.8551      15 -42.8456
      16 -42.8500      17 -42.8551      18 -42.8456      19 -42.8500      20 -42.8500
      21 -42.8456      22 -42.8551      23 -42.8551      24 -42.8500      25 -72.7629
      26 -72.7634      27 -72.7700      28 -72.7700      29 -72.7634      30 -72.7700
      31 -72.7700      32 -72.7629      33 -72.7629      34 -72.7634      35 -72.7629
      36 -72.7634
 
 
 
 E-fermi :  -7.1307     XC(G=0):  -2.5437     alpha+bet : -1.6681

 Fermi energy:        -7.1307442842

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0741      2.00000
      2     -22.0465      2.00000
      3     -22.0126      2.00000
      4     -21.9765      2.00000
      5     -21.9444      2.00000
      6     -21.9276      2.00000
      7     -21.9162      2.00000
      8     -21.8971      2.00000
      9     -21.8753      2.00000
     10     -21.8529      2.00000
     11     -21.8328      2.00000
     12     -21.8246      2.00000
     13     -13.0884      2.00000
     14     -13.0776      2.00000
     15     -13.0632      2.00000
     16     -13.0421      2.00000
     17     -13.0353      2.00000
     18     -13.0296      2.00000
     19     -13.0236      2.00000
     20     -13.0166      2.00000
     21     -13.0147      2.00000
     22     -13.0022      2.00000
     23     -12.9995      2.00000
     24     -12.9954      2.00000
     25      -9.1402      2.00000
     26      -9.1339      2.00000
     27      -9.1012      2.00000
     28      -9.0600      2.00000
     29      -9.0318      2.00000
     30      -9.0292      2.00000
     31      -9.0110      2.00000
     32      -8.9770      2.00000
     33      -8.9692      2.00000
     34      -8.9638      2.00000
     35      -8.9111      2.00000
     36      -8.8881      2.00000
     37      -8.8124      2.00000
     38      -8.7414      2.00000
     39      -8.7112      2.00000
     40      -8.6462      2.00000
     41      -8.5504      2.00000
     42      -8.5364      2.00000
     43      -8.4992      2.00000
     44      -8.4683      2.00000
     45      -8.1674      2.00000
     46      -8.1378      2.00000
     47      -8.0599      2.00000
     48      -7.8793      2.00000
     49      -7.8532      2.00000
     50      -7.6606      2.00000
     51      -7.5796      2.00000
     52      -7.4679      2.00000
     53      -7.4043      2.00000
     54      -7.3430      2.00000
     55      -7.3074      2.00000
     56      -7.3069      2.00000
     57      -7.3009      2.00000
     58      -7.3000      2.00000
     59      -7.2897      2.00000
     60      -7.2895      2.00000
     61      -0.2629      0.00000
     62      -0.2075      0.00000
     63      -0.1847      0.00000
     64      -0.0782      0.00000
     65       0.0278      0.00000
     66       0.0300      0.00000
     67       0.0436      0.00000
     68       0.0784      0.00000
     69       0.3829      0.00000
     70       0.5039      0.00000
     71       0.5259      0.00000
     72       0.6739      0.00000
     73       0.8002      0.00000
     74       0.8908      0.00000
     75       1.0475      0.00000
     76       1.0496      0.00000
     77       1.1708      0.00000
     78       1.2044      0.00000
     79       1.3297      0.00000
     80       1.4021      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0594      2.00000
      2     -22.0326      2.00000
      3     -21.9997      2.00000
      4     -21.9647      2.00000
      5     -21.9337      2.00000
      6     -21.9319      2.00000
      7     -21.9176      2.00000
      8     -21.9118      2.00000
      9     -21.8886      2.00000
     10     -21.8647      2.00000
     11     -21.8433      2.00000
     12     -21.8342      2.00000
     13     -13.0881      2.00000
     14     -13.0764      2.00000
     15     -13.0624      2.00000
     16     -13.0471      2.00000
     17     -13.0428      2.00000
     18     -13.0363      2.00000
     19     -13.0273      2.00000
     20     -13.0195      2.00000
     21     -13.0191      2.00000
     22     -13.0097      2.00000
     23     -13.0054      2.00000
     24     -13.0040      2.00000
     25      -9.1939      2.00000
     26      -9.1469      2.00000
     27      -9.1220      2.00000
     28      -9.0922      2.00000
     29      -9.0712      2.00000
     30      -9.0605      2.00000
     31      -9.0439      2.00000
     32      -9.0390      2.00000
     33      -9.0091      2.00000
     34      -8.9814      2.00000
     35      -8.9427      2.00000
     36      -8.9167      2.00000
     37      -8.6807      2.00000
     38      -8.5983      2.00000
     39      -8.5456      2.00000
     40      -8.4708      2.00000
     41      -8.4618      2.00000
     42      -8.4402      2.00000
     43      -8.3900      2.00000
     44      -8.3348      2.00000
     45      -8.1432      2.00000
     46      -8.1396      2.00000
     47      -8.0775      2.00000
     48      -7.9059      2.00000
     49      -7.8365      2.00000
     50      -7.6770      2.00000
     51      -7.5778      2.00000
     52      -7.4753      2.00000
     53      -7.4611      2.00000
     54      -7.4399      2.00000
     55      -7.4122      2.00000
     56      -7.3882      2.00000
     57      -7.3685      2.00000
     58      -7.3591      2.00000
     59      -7.3585      2.00000
     60      -7.3445      2.00000
     61      -0.1616      0.00000
     62      -0.1099      0.00000
     63      -0.0360      0.00000
     64       0.0638      0.00000
     65       0.0691      0.00000
     66       0.1042      0.00000
     67       0.1596      0.00000
     68       0.1885      0.00000
     69       0.4101      0.00000
     70       0.4591      0.00000
     71       0.5491      0.00000
     72       0.6891      0.00000
     73       0.8086      0.00000
     74       0.9313      0.00000
     75       1.1386      0.00000
     76       1.1789      0.00000
     77       1.2059      0.00000
     78       1.2773      0.00000
     79       1.3867      0.00000
     80       1.4171      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -22.0208      2.00000
      2     -21.9958      2.00000
      3     -21.9721      2.00000
      4     -21.9657      2.00000
      5     -21.9498      2.00000
      6     -21.9338      2.00000
      7     -21.9233      2.00000
      8     -21.9056      2.00000
      9     -21.8956      2.00000
     10     -21.8915      2.00000
     11     -21.8710      2.00000
     12     -21.8596      2.00000
     13     -13.0831      2.00000
     14     -13.0698      2.00000
     15     -13.0680      2.00000
     16     -13.0564      2.00000
     17     -13.0544      2.00000
     18     -13.0417      2.00000
     19     -13.0410      2.00000
     20     -13.0303      2.00000
     21     -13.0235      2.00000
     22     -13.0204      2.00000
     23     -13.0169      2.00000
     24     -13.0128      2.00000
     25      -9.2015      2.00000
     26      -9.1485      2.00000
     27      -9.1446      2.00000
     28      -9.1227      2.00000
     29      -9.0967      2.00000
     30      -9.0886      2.00000
     31      -9.0813      2.00000
     32      -9.0678      2.00000
     33      -9.0483      2.00000
     34      -9.0423      2.00000
     35      -9.0119      2.00000
     36      -8.9863      2.00000
     37      -8.5864      2.00000
     38      -8.4674      2.00000
     39      -8.3592      2.00000
     40      -8.2616      2.00000
     41      -8.2076      2.00000
     42      -8.1612      2.00000
     43      -8.0960      2.00000
     44      -8.0771      2.00000
     45      -8.0237      2.00000
     46      -8.0083      2.00000
     47      -7.9420      2.00000
     48      -7.8945      2.00000
     49      -7.8229      2.00000
     50      -7.7763      2.00000
     51      -7.7312      2.00000
     52      -7.7206      2.00000
     53      -7.7072      2.00000
     54      -7.6561      2.00000
     55      -7.6131      2.00000
     56      -7.5861      2.00000
     57      -7.5220      2.00000
     58      -7.4967      2.00000
     59      -7.3618      2.00000
     60      -7.3509      2.00000
     61      -0.0393      0.00000
     62       0.0995      0.00000
     63       0.1701      0.00000
     64       0.2677      0.00000
     65       0.2989      0.00000
     66       0.3516      0.00000
     67       0.4395      0.00000
     68       0.4692      0.00000
     69       0.5224      0.00000
     70       0.5652      0.00000
     71       0.6801      0.00000
     72       0.7534      0.00000
     73       0.7726      0.00000
     74       0.8803      0.00000
     75       0.9681      0.00000
     76       0.9763      0.00000
     77       0.9928      0.00000
     78       1.0351      0.00000
     79       1.0973      0.00000
     80       1.1355      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -22.0333      2.00000
      2     -22.0089      2.00000
      3     -21.9796      2.00000
      4     -21.9488      2.00000
      5     -21.9215      2.00000
      6     -21.9081      2.00000
      7     -21.8994      2.00000
      8     -21.8837      2.00000
      9     -21.8665      2.00000
     10     -21.8496      2.00000
     11     -21.8338      2.00000
     12     -21.8289      2.00000
     13     -13.3317      2.00000
     14     -13.3233      2.00000
     15     -13.3122      2.00000
     16     -13.3120      2.00000
     17     -13.3049      2.00000
     18     -13.2959      2.00000
     19     -13.2946      2.00000
     20     -13.2827      2.00000
     21     -13.2727      2.00000
     22     -13.2661      2.00000
     23     -13.2582      2.00000
     24     -13.2563      2.00000
     25      -8.6854      2.00000
     26      -8.6844      2.00000
     27      -8.6832      2.00000
     28      -8.6634      2.00000
     29      -8.6603      2.00000
     30      -8.6464      2.00000
     31      -8.6312      2.00000
     32      -8.6038      2.00000
     33      -8.5827      2.00000
     34      -8.5724      2.00000
     35      -8.5582      2.00000
     36      -8.5391      2.00000
     37      -8.5040      2.00000
     38      -8.5015      2.00000
     39      -8.4952      2.00000
     40      -8.4499      2.00000
     41      -8.4072      2.00000
     42      -8.3940      2.00000
     43      -8.3578      2.00000
     44      -8.2890      2.00000
     45      -8.0497      2.00000
     46      -8.0387      2.00000
     47      -7.9725      2.00000
     48      -7.8262      2.00000
     49      -7.7956      2.00000
     50      -7.6598      2.00000
     51      -7.5787      2.00000
     52      -7.5250      2.00000
     53      -7.4465      2.00000
     54      -7.4403      2.00000
     55      -7.4184      2.00000
     56      -7.4087      2.00000
     57      -7.3995      2.00000
     58      -7.3924      2.00000
     59      -7.3825      2.00000
     60      -7.3819      2.00000
     61      -0.3953      0.00000
     62      -0.3724      0.00000
     63      -0.3182      0.00000
     64      -0.2185      0.00000
     65      -0.2111      0.00000
     66      -0.1069      0.00000
     67      -0.0894      0.00000
     68      -0.0752      0.00000
     69       0.0380      0.00000
     70       0.2436      0.00000
     71       0.2672      0.00000
     72       0.3316      0.00000
     73       0.3840      0.00000
     74       0.4745      0.00000
     75       0.7329      0.00000
     76       0.7662      0.00000
     77       0.9512      0.00000
     78       1.0438      0.00000
     79       1.0600      0.00000
     80       1.0827      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -22.0209      2.00000
      2     -21.9972      2.00000
      3     -21.9689      2.00000
      4     -21.9392      2.00000
      5     -21.9129      2.00000
      6     -21.9127      2.00000
      7     -21.9003      2.00000
      8     -21.8959      2.00000
      9     -21.8774      2.00000
     10     -21.8588      2.00000
     11     -21.8418      2.00000
     12     -21.8360      2.00000
     13     -13.3360      2.00000
     14     -13.3245      2.00000
     15     -13.3213      2.00000
     16     -13.3129      2.00000
     17     -13.3091      2.00000
     18     -13.2984      2.00000
     19     -13.2972      2.00000
     20     -13.2871      2.00000
     21     -13.2776      2.00000
     22     -13.2736      2.00000
     23     -13.2660      2.00000
     24     -13.2650      2.00000
     25      -8.7651      2.00000
     26      -8.7212      2.00000
     27      -8.6933      2.00000
     28      -8.6854      2.00000
     29      -8.6823      2.00000
     30      -8.6658      2.00000
     31      -8.6634      2.00000
     32      -8.6534      2.00000
     33      -8.6207      2.00000
     34      -8.5816      2.00000
     35      -8.5383      2.00000
     36      -8.5228      2.00000
     37      -8.4595      2.00000
     38      -8.3934      2.00000
     39      -8.3648      2.00000
     40      -8.3312      2.00000
     41      -8.3132      2.00000
     42      -8.2754      2.00000
     43      -8.2437      2.00000
     44      -8.1878      2.00000
     45      -8.0399      2.00000
     46      -8.0329      2.00000
     47      -7.9884      2.00000
     48      -7.8482      2.00000
     49      -7.7840      2.00000
     50      -7.6712      2.00000
     51      -7.5784      2.00000
     52      -7.5270      2.00000
     53      -7.5029      2.00000
     54      -7.4906      2.00000
     55      -7.4766      2.00000
     56      -7.4539      2.00000
     57      -7.4419      2.00000
     58      -7.4353      2.00000
     59      -7.4294      2.00000
     60      -7.4274      2.00000
     61      -0.3365      0.00000
     62      -0.3202      0.00000
     63      -0.2513      0.00000
     64      -0.1939      0.00000
     65      -0.1600      0.00000
     66      -0.1029      0.00000
     67      -0.0800      0.00000
     68      -0.0165      0.00000
     69       0.0426      0.00000
     70       0.1460      0.00000
     71       0.2633      0.00000
     72       0.3586      0.00000
     73       0.3825      0.00000
     74       0.5103      0.00000
     75       0.6928      0.00000
     76       0.7453      0.00000
     77       0.8765      0.00000
     78       0.8929      0.00000
     79       0.9201      0.00000
     80       0.9429      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.9880      2.00000
      2     -21.9663      2.00000
      3     -21.9468      2.00000
      4     -21.9408      2.00000
      5     -21.9277      2.00000
      6     -21.9142      2.00000
      7     -21.9058      2.00000
      8     -21.8906      2.00000
      9     -21.8835      2.00000
     10     -21.8799      2.00000
     11     -21.8634      2.00000
     12     -21.8553      2.00000
     13     -13.3408      2.00000
     14     -13.3355      2.00000
     15     -13.3257      2.00000
     16     -13.3199      2.00000
     17     -13.3117      2.00000
     18     -13.3051      2.00000
     19     -13.2990      2.00000
     20     -13.2930      2.00000
     21     -13.2858      2.00000
     22     -13.2842      2.00000
     23     -13.2832      2.00000
     24     -13.2784      2.00000
     25      -8.7772      2.00000
     26      -8.7323      2.00000
     27      -8.7247      2.00000
     28      -8.7002      2.00000
     29      -8.6786      2.00000
     30      -8.6758      2.00000
     31      -8.6722      2.00000
     32      -8.6658      2.00000
     33      -8.6517      2.00000
     34      -8.6266      2.00000
     35      -8.6090      2.00000
     36      -8.5869      2.00000
     37      -8.4248      2.00000
     38      -8.3305      2.00000
     39      -8.2215      2.00000
     40      -8.1453      2.00000
     41      -8.0800      2.00000
     42      -8.0441      2.00000
     43      -7.9908      2.00000
     44      -7.9832      2.00000
     45      -7.9315      2.00000
     46      -7.9232      2.00000
     47      -7.8712      2.00000
     48      -7.8306      2.00000
     49      -7.7747      2.00000
     50      -7.7362      2.00000
     51      -7.7111      2.00000
     52      -7.7022      2.00000
     53      -7.6850      2.00000
     54      -7.6439      2.00000
     55      -7.6083      2.00000
     56      -7.5877      2.00000
     57      -7.5469      2.00000
     58      -7.5351      2.00000
     59      -7.4344      2.00000
     60      -7.4311      2.00000
     61      -0.2375      0.00000
     62      -0.1353      0.00000
     63      -0.1286      0.00000
     64      -0.1128      0.00000
     65      -0.0911      0.00000
     66      -0.0304      0.00000
     67       0.0293      0.00000
     68       0.0519      0.00000
     69       0.1554      0.00000
     70       0.1753      0.00000
     71       0.2294      0.00000
     72       0.2943      0.00000
     73       0.3969      0.00000
     74       0.4355      0.00000
     75       0.4932      0.00000
     76       0.5124      0.00000
     77       0.5442      0.00000
     78       0.5871      0.00000
     79       0.6149      0.00000
     80       0.7154      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.9422      2.00000
      2     -21.9267      2.00000
      3     -21.9100      2.00000
      4     -21.8936      2.00000
      5     -21.8783      2.00000
      6     -21.8744      2.00000
      7     -21.8739      2.00000
      8     -21.8700      2.00000
      9     -21.8652      2.00000
     10     -21.8647      2.00000
     11     -21.8516      2.00000
     12     -21.8516      2.00000
     13     -13.6751      2.00000
     14     -13.6730      2.00000
     15     -13.6674      2.00000
     16     -13.6661      2.00000
     17     -13.6568      2.00000
     18     -13.6564      2.00000
     19     -13.6414      2.00000
     20     -13.6411      2.00000
     21     -13.6218      2.00000
     22     -13.6214      2.00000
     23     -13.6092      2.00000
     24     -13.6091      2.00000
     25      -8.2670      2.00000
     26      -8.2531      2.00000
     27      -8.2134      2.00000
     28      -8.1698      2.00000
     29      -8.1483      2.00000
     30      -8.1044      2.00000
     31      -8.0848      2.00000
     32      -8.0787      2.00000
     33      -8.0757      2.00000
     34      -7.9914      2.00000
     35      -7.9816      2.00000
     36      -7.9786      2.00000
     37      -7.9364      2.00000
     38      -7.9363      2.00000
     39      -7.9224      2.00000
     40      -7.9065      2.00000
     41      -7.8751      2.00000
     42      -7.8669      2.00000
     43      -7.8531      2.00000
     44      -7.8279      2.00000
     45      -7.7928      2.00000
     46      -7.7711      2.00000
     47      -7.7695      2.00000
     48      -7.7525      2.00000
     49      -7.7334      2.00000
     50      -7.7275      2.00000
     51      -7.7141      2.00000
     52      -7.6938      2.00000
     53      -7.6836      2.00000
     54      -7.6736      2.00000
     55      -7.6684      2.00000
     56      -7.6654      2.00000
     57      -7.6551      2.00000
     58      -7.6468      2.00000
     59      -7.5928      2.00000
     60      -7.5573      2.00000
     61      -0.4603      0.00000
     62      -0.4481      0.00000
     63      -0.4346      0.00000
     64      -0.3741      0.00000
     65      -0.3682      0.00000
     66      -0.2719      0.00000
     67      -0.2496      0.00000
     68      -0.2042      0.00000
     69      -0.1946      0.00000
     70      -0.1728      0.00000
     71      -0.1298      0.00000
     72      -0.1149      0.00000
     73      -0.0294      0.00000
     74       0.0259      0.00000
     75       0.0760      0.00000
     76       0.1205      0.00000
     77       0.1770      0.00000
     78       0.1860      0.00000
     79       0.2029      0.00000
     80       0.2426      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.9360      2.00000
      2     -21.9212      2.00000
      3     -21.9054      2.00000
      4     -21.8901      2.00000
      5     -21.8821      2.00000
      6     -21.8756      2.00000
      7     -21.8752      2.00000
      8     -21.8718      2.00000
      9     -21.8689      2.00000
     10     -21.8658      2.00000
     11     -21.8541      2.00000
     12     -21.8539      2.00000
     13     -13.6839      2.00000
     14     -13.6823      2.00000
     15     -13.6707      2.00000
     16     -13.6694      2.00000
     17     -13.6588      2.00000
     18     -13.6583      2.00000
     19     -13.6452      2.00000
     20     -13.6451      2.00000
     21     -13.6284      2.00000
     22     -13.6283      2.00000
     23     -13.6182      2.00000
     24     -13.6179      2.00000
     25      -8.2290      2.00000
     26      -8.2256      2.00000
     27      -8.1883      2.00000
     28      -8.1660      2.00000
     29      -8.1634      2.00000
     30      -8.1407      2.00000
     31      -8.0963      2.00000
     32      -8.0921      2.00000
     33      -8.0429      2.00000
     34      -8.0238      2.00000
     35      -7.9901      2.00000
     36      -7.9631      2.00000
     37      -7.9387      2.00000
     38      -7.9255      2.00000
     39      -7.9020      2.00000
     40      -7.8810      2.00000
     41      -7.8720      2.00000
     42      -7.8628      2.00000
     43      -7.8370      2.00000
     44      -7.8071      2.00000
     45      -7.7773      2.00000
     46      -7.7765      2.00000
     47      -7.7708      2.00000
     48      -7.7371      2.00000
     49      -7.7144      2.00000
     50      -7.7066      2.00000
     51      -7.7027      2.00000
     52      -7.6901      2.00000
     53      -7.6794      2.00000
     54      -7.6712      2.00000
     55      -7.6454      2.00000
     56      -7.6364      2.00000
     57      -7.6225      2.00000
     58      -7.6062      2.00000
     59      -7.5918      2.00000
     60      -7.5697      2.00000
     61      -0.5508      0.00000
     62      -0.5469      0.00000
     63      -0.4746      0.00000
     64      -0.4406      0.00000
     65      -0.3695      0.00000
     66      -0.3559      0.00000
     67      -0.3504      0.00000
     68      -0.2604      0.00000
     69      -0.2555      0.00000
     70      -0.1971      0.00000
     71      -0.1458      0.00000
     72      -0.1213      0.00000
     73      -0.0521      0.00000
     74      -0.0145      0.00000
     75       0.0541      0.00000
     76       0.0688      0.00000
     77       0.1020      0.00000
     78       0.1273      0.00000
     79       0.1315      0.00000
     80       0.1673      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.9196      2.00000
      2     -21.9068      2.00000
      3     -21.8993      2.00000
      4     -21.8936      2.00000
      5     -21.8893      2.00000
      6     -21.8814      2.00000
      7     -21.8795      2.00000
      8     -21.8717      2.00000
      9     -21.8686      2.00000
     10     -21.8663      2.00000
     11     -21.8604      2.00000
     12     -21.8597      2.00000
     13     -13.6956      2.00000
     14     -13.6949      2.00000
     15     -13.6782      2.00000
     16     -13.6777      2.00000
     17     -13.6617      2.00000
     18     -13.6614      2.00000
     19     -13.6490      2.00000
     20     -13.6490      2.00000
     21     -13.6391      2.00000
     22     -13.6391      2.00000
     23     -13.6351      2.00000
     24     -13.6346      2.00000
     25      -8.1738      2.00000
     26      -8.1690      2.00000
     27      -8.1600      2.00000
     28      -8.1575      2.00000
     29      -8.1357      2.00000
     30      -8.1302      2.00000
     31      -8.1242      2.00000
     32      -8.1101      2.00000
     33      -8.0822      2.00000
     34      -8.0441      2.00000
     35      -8.0382      2.00000
     36      -7.9982      2.00000
     37      -7.9810      2.00000
     38      -7.9701      2.00000
     39      -7.8887      2.00000
     40      -7.8846      2.00000
     41      -7.8117      2.00000
     42      -7.7876      2.00000
     43      -7.7541      2.00000
     44      -7.7475      2.00000
     45      -7.7233      2.00000
     46      -7.7207      2.00000
     47      -7.7180      2.00000
     48      -7.6999      2.00000
     49      -7.6960      2.00000
     50      -7.6826      2.00000
     51      -7.6744      2.00000
     52      -7.6718      2.00000
     53      -7.6593      2.00000
     54      -7.6537      2.00000
     55      -7.6396      2.00000
     56      -7.6304      2.00000
     57      -7.6141      2.00000
     58      -7.6069      2.00000
     59      -7.5937      2.00000
     60      -7.5830      2.00000
     61      -0.6914      0.00000
     62      -0.6649      0.00000
     63      -0.5632      0.00000
     64      -0.5153      0.00000
     65      -0.4719      0.00000
     66      -0.4077      0.00000
     67      -0.4034      0.00000
     68      -0.3716      0.00000
     69      -0.3339      0.00000
     70      -0.2816      0.00000
     71      -0.2774      0.00000
     72      -0.1694      0.00000
     73      -0.1678      0.00000
     74      -0.1356      0.00000
     75      -0.1170      0.00000
     76      -0.0789      0.00000
     77      -0.0395      0.00000
     78      -0.0103      0.00000
     79       0.0964      0.00000
     80       0.1082      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
 10.284  13.677  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.677  18.190  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.388   0.000   0.000   8.583  -0.000  -0.000
 -0.005  -0.006   0.000  -4.418   0.000  -0.000   8.628  -0.000
 -0.000  -0.000   0.000   0.000  -4.388  -0.000  -0.000   8.583
  0.000   0.000   8.583  -0.000  -0.000 -18.926   0.000   0.000
  0.019   0.025  -0.000   8.628  -0.000   0.000 -18.991   0.000
 -0.000  -0.000  -0.000  -0.000   8.583   0.000   0.000 -18.926
 total augmentation occupancy for first ion, spin component:           1
  8.573  -3.831  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.831   1.837   0.001   0.764   0.001  -0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000  -0.000   0.073  -0.000   0.000   0.004  -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   0.004


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


    CHARGE:  cpu time      1.4656: real time      1.4798
    FORLOC:  cpu time      0.1498: real time      0.1508
    FORNL :  cpu time      2.9602: real time      2.9894
    STRESS:  cpu time     13.0181: real time     13.1393
    FORCOR:  cpu time      0.7971: real time      0.8036
    FORHAR:  cpu time      0.3185: real time      0.3205
    MIXING:  cpu time      0.0627: real time      0.0632
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.26173

 E6    (eV) :    -1.6849
 E8    (eV) :    -0.5768
 % E8        : 25.50
    FORVDW:  cpu time      0.1141: real time      0.1154

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    41.50600    41.50600    41.50600
  Ewald  -21199.10941 16947.13405115372.94239************     0.00000    -0.00000
  Hartree-18646.54379 19315.79826114804.63391************    -0.00000     0.00000
  E(xc)    -470.19504  -469.93177  -452.27377    -0.09025    -0.00000     0.00000
  Local   38336.59445-37771.88415************224168.37215     0.00000    -0.00000
  n-local  -167.21645  -167.27164  -231.53293     0.05340     0.22239    -0.19013
  augment     7.15922     7.18426     6.40393    -0.01022     0.00000    -0.00001
  Kinetic  2100.58317  2100.29154  1733.82588    -0.19539    -1.20948     1.04972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.69417    -2.70983    -2.53242     0.19799     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.08398     0.11672     0.06392    -0.00300     0.00000     0.00000
  in kB       0.08711     0.12107     0.06630    -0.00311     0.00000     0.00000
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1544.64
      direct lattice vectors                 reciprocal lattice vectors
    76.476288101  0.000000000  0.000000000     0.013075948  0.011047250  0.000000000
    -4.018630062  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
    76.476288101  6.226931364  4.246223031     0.017117890  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.715E+03 0.605E+03 -.135E+03   -.715E+03 -.605E+03 0.141E+03   -.223E-01 -.230E-01 -.680E+01   -.582E-02 -.515E-02 -.365E-02
   -.430E+03 -.363E+03 -.133E+03   0.430E+03 0.363E+03 0.140E+03   0.395E-04 0.186E-03 -.686E+01   0.816E-02 0.702E-02 -.418E-02
   -.143E+03 -.121E+03 -.133E+03   0.143E+03 0.121E+03 0.140E+03   -.827E-04 -.662E-04 -.686E+01   0.383E-02 0.320E-02 0.603E-03
   -.143E+03 -.121E+03 -.133E+03   0.143E+03 0.121E+03 0.140E+03   -.827E-04 -.662E-04 -.686E+01   0.383E-02 0.320E-02 0.603E-03
   -.430E+03 -.363E+03 -.133E+03   0.430E+03 0.363E+03 0.140E+03   0.395E-04 0.186E-03 -.686E+01   0.816E-02 0.702E-02 -.418E-02
   -.715E+03 -.605E+03 -.135E+03   0.715E+03 0.605E+03 0.141E+03   0.223E-01 0.230E-01 -.680E+01   0.582E-02 0.515E-02 -.365E-02
   0.715E+03 0.605E+03 -.135E+03   -.715E+03 -.605E+03 0.141E+03   -.223E-01 -.230E-01 -.680E+01   -.582E-02 -.515E-02 -.365E-02
   0.143E+03 0.121E+03 -.133E+03   -.143E+03 -.121E+03 0.140E+03   0.827E-04 0.662E-04 -.686E+01   -.383E-02 -.320E-02 0.603E-03
   -.715E+03 -.605E+03 -.135E+03   0.715E+03 0.605E+03 0.141E+03   0.223E-01 0.230E-01 -.680E+01   0.582E-02 0.515E-02 -.365E-02
   0.430E+03 0.363E+03 -.133E+03   -.430E+03 -.363E+03 0.140E+03   -.395E-04 -.186E-03 -.686E+01   -.816E-02 -.702E-02 -.418E-02
   0.430E+03 0.363E+03 -.133E+03   -.430E+03 -.363E+03 0.140E+03   -.395E-04 -.186E-03 -.686E+01   -.816E-02 -.702E-02 -.418E-02
   0.143E+03 0.121E+03 -.133E+03   -.143E+03 -.121E+03 0.140E+03   0.827E-04 0.662E-04 -.686E+01   -.383E-02 -.320E-02 0.603E-03
   -.107E+03 -.907E+02 -.325E+02   0.107E+03 0.907E+02 0.385E+02   -.851E-04 -.539E-04 -.603E+01   0.183E-02 0.155E-02 -.278E-03
   -.179E+03 -.152E+03 -.327E+02   0.179E+03 0.152E+03 0.388E+02   0.599E-02 0.931E-02 -.603E+01   0.139E-02 0.119E-02 -.166E-03
   -.107E+03 -.907E+02 -.325E+02   0.107E+03 0.907E+02 0.385E+02   -.851E-04 -.539E-04 -.603E+01   0.183E-02 0.155E-02 -.278E-03
   -.358E+02 -.302E+02 -.325E+02   0.358E+02 0.302E+02 0.385E+02   -.600E-04 -.537E-04 -.603E+01   0.925E-03 0.781E-03 0.218E-02
   0.179E+03 0.152E+03 -.327E+02   -.179E+03 -.152E+03 0.388E+02   -.599E-02 -.931E-02 -.603E+01   -.139E-02 -.119E-02 -.166E-03
   0.107E+03 0.907E+02 -.325E+02   -.107E+03 -.907E+02 0.385E+02   0.851E-04 0.539E-04 -.603E+01   -.183E-02 -.155E-02 -.278E-03
   -.358E+02 -.302E+02 -.325E+02   0.358E+02 0.302E+02 0.385E+02   -.600E-04 -.537E-04 -.603E+01   0.925E-03 0.781E-03 0.218E-02
   0.358E+02 0.302E+02 -.325E+02   -.358E+02 -.302E+02 0.385E+02   0.600E-04 0.537E-04 -.603E+01   -.925E-03 -.781E-03 0.218E-02
   0.107E+03 0.907E+02 -.325E+02   -.107E+03 -.907E+02 0.385E+02   0.851E-04 0.539E-04 -.603E+01   -.183E-02 -.155E-02 -.278E-03
   0.179E+03 0.152E+03 -.327E+02   -.179E+03 -.152E+03 0.388E+02   -.599E-02 -.931E-02 -.603E+01   -.139E-02 -.119E-02 -.166E-03
   -.179E+03 -.152E+03 -.327E+02   0.179E+03 0.152E+03 0.388E+02   0.599E-02 0.931E-02 -.603E+01   0.139E-02 0.119E-02 -.166E-03
   0.358E+02 0.302E+02 -.325E+02   -.358E+02 -.302E+02 0.385E+02   0.600E-04 0.537E-04 -.603E+01   -.925E-03 -.781E-03 0.218E-02
   -.537E+03 -.454E+03 0.141E+03   0.537E+03 0.454E+03 -.179E+03   -.229E-02 -.186E-02 0.372E+02   0.111E-01 0.932E-02 0.499E-03
   -.894E+03 -.756E+03 0.143E+03   0.894E+03 0.756E+03 -.180E+03   -.131E-01 -.540E-01 0.373E+02   0.736E-02 0.651E-02 0.645E-03
   -.179E+03 -.151E+03 0.141E+03   0.179E+03 0.151E+03 -.179E+03   -.101E-02 -.840E-03 0.372E+02   0.441E-02 0.362E-02 -.846E-02
   -.179E+03 -.151E+03 0.141E+03   0.179E+03 0.151E+03 -.179E+03   -.101E-02 -.840E-03 0.372E+02   0.441E-02 0.362E-02 -.846E-02
   -.894E+03 -.756E+03 0.143E+03   0.894E+03 0.756E+03 -.180E+03   -.131E-01 -.540E-01 0.373E+02   0.736E-02 0.651E-02 0.645E-03
   0.179E+03 0.151E+03 0.141E+03   -.179E+03 -.151E+03 -.179E+03   0.101E-02 0.840E-03 0.372E+02   -.441E-02 -.362E-02 -.846E-02
   0.179E+03 0.151E+03 0.141E+03   -.179E+03 -.151E+03 -.179E+03   0.101E-02 0.840E-03 0.372E+02   -.441E-02 -.362E-02 -.846E-02
   0.537E+03 0.454E+03 0.141E+03   -.537E+03 -.454E+03 -.179E+03   0.229E-02 0.186E-02 0.372E+02   -.111E-01 -.932E-02 0.499E-03
   0.537E+03 0.454E+03 0.141E+03   -.537E+03 -.454E+03 -.179E+03   0.229E-02 0.186E-02 0.372E+02   -.111E-01 -.932E-02 0.499E-03
   0.894E+03 0.756E+03 0.143E+03   -.894E+03 -.756E+03 -.180E+03   0.131E-01 0.540E-01 0.373E+02   -.736E-02 -.651E-02 0.645E-03
   -.537E+03 -.454E+03 0.141E+03   0.537E+03 0.454E+03 -.179E+03   -.229E-02 -.186E-02 0.372E+02   0.111E-01 0.932E-02 0.499E-03
   0.894E+03 0.756E+03 0.143E+03   -.894E+03 -.756E+03 -.180E+03   0.131E-01 0.540E-01 0.373E+02   -.736E-02 -.651E-02 0.645E-03
 -----------------------------------------------------------------------------------------------
   -.283E-05 -.361E-05 -.292E+03   -.341E-12 -.796E-12 -.654E-12   0.243E-16 0.000E+00 0.292E+03   0.335E-06 0.281E-06 -.512E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001934     -0.000879     -0.016829
     40.24746      2.37830      2.18482        -0.002021     -0.001718      0.001899
     38.23814      0.00000      0.06171        -0.000111     -0.000093     -0.003900
     36.22883      2.37830      2.18482        -0.000111     -0.000093     -0.003900
     42.25677      0.00000      0.06171        -0.002021     -0.001718      0.001899
     46.27540      0.00000      0.06171         0.001934      0.000879     -0.016829
     24.17294      2.37830      2.18482        -0.001934     -0.000879     -0.016829
     34.21951      0.00000      0.06171         0.000111      0.000093     -0.003900
     44.26609      2.37830      2.18482         0.001934      0.000879     -0.016829
     30.20088      0.00000      0.06171         0.002021      0.001718      0.001899
     28.19157      2.37830      2.18482         0.002021      0.001718      0.001899
     32.21020      2.37830      2.18482         0.000111      0.000093     -0.003900
     42.25677      0.00000      1.15413        -0.000399     -0.000342      0.000471
     44.26609      2.37830      3.27724        -0.000859     -0.000125      0.018378
     40.24746      2.37830      3.27724        -0.000399     -0.000342      0.000471
     38.23814      0.00000      1.15413         0.000049      0.000048     -0.001100
     26.18225      0.00000      1.15413         0.000859      0.000125      0.018378
     30.20088      0.00000      1.15413         0.000399      0.000342      0.000471
     36.22883      2.37830      3.27724         0.000049      0.000048     -0.001100
     34.21951      0.00000      1.15413        -0.000049     -0.000048     -0.001100
     28.19157      2.37830      3.27724         0.000399      0.000342      0.000471
     24.17294      2.37830      3.27724         0.000859      0.000125      0.018378
     46.27540      0.00000      1.15413        -0.000859     -0.000125      0.018378
     32.21020      2.37830      3.27724        -0.000049     -0.000048     -0.001100
     42.25677      0.00000      3.14801        -0.002524     -0.002112     -0.002280
     44.26609      2.37830      1.02490         0.006400      0.006241     -0.001511
     36.22883      2.37830      1.02490        -0.000380     -0.000294      0.004872
     38.23814      0.00000      3.14801        -0.000380     -0.000294      0.004872
     46.27540      0.00000      3.14801         0.006400      0.006241     -0.001511
     34.21951      0.00000      3.14801         0.000380      0.000294      0.004872
     32.21020      2.37830      1.02490         0.000380      0.000294      0.004872
     30.20088      0.00000      3.14801         0.002524      0.002112     -0.002280
     28.19157      2.37830      1.02490         0.002524      0.002112     -0.002280
     26.18225      0.00000      3.14801        -0.006400     -0.006241     -0.001511
     40.24746      2.37830      1.02490        -0.002524     -0.002112     -0.002280
     24.17294      2.37830      1.02490        -0.006400     -0.006241     -0.001511
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000003      0.009660


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -242.19614606 eV

  energy  without entropy=     -242.19614606  energy(sigma->0) =     -242.19614606
 


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


    POTLOK:  cpu time      0.7016: real time      0.7072


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


 writing wavefunctions
     LOOP+:  cpu time    723.8015: real time    730.6730
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   289197. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54687. kBytes
   fftplans  :      49694. kBytes
   grid      :      86245. kBytes
   one-center:         27. kBytes
   wavefun   :      68544. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      763.481
                            User time (sec):      717.169
                          System time (sec):       46.311
                         Elapsed time (sec):      771.193
  
                   Maximum memory used (kb):      697564.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       354713
                          Major page faults:          105
                 Voluntary context switches:         1296
