 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  15:58:20
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.661-  15 1.09  19 1.16
   2  0.500  0.500  0.395-  14 1.09  21 1.16
   3  0.500  0.500  0.547-  11 1.09  17 1.16
   4  0.000  0.000  0.509-   9 1.09  20 1.16
   5  0.000  0.000  0.585-  12 1.09  23 1.16
   6  0.000  0.000  0.433-  10 1.09  22 1.16
   7  0.500  0.500  0.471-  16 1.09  18 1.16
   8  0.500  0.500  0.623-  13 1.09  24 1.16
   9  0.000  0.000  0.529-   4 1.09
  10  0.000  0.000  0.453-   6 1.09
  11  0.500  0.500  0.567-   3 1.09
  12  0.000  0.000  0.605-   5 1.09
  13  0.500  0.500  0.643-   8 1.09
  14  0.500  0.500  0.415-   2 1.09
  15  0.000  0.000  0.681-   1 1.09
  16  0.500  0.500  0.491-   7 1.09
  17  0.500  0.500  0.526-   3 1.16
  18  0.500  0.500  0.451-   7 1.16
  19  0.000  0.000  0.640-   1 1.16
  20  0.000  0.000  0.488-   4 1.16
  21  0.500  0.500  0.375-   2 1.16
  22  0.000  0.000  0.413-   6 1.16
  23  0.000  0.000  0.564-   5 1.16
  24  0.500  0.500  0.602-   8 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    13.9237005241
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  55.9542015015)


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

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


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


The static configuration has the point symmetry C_2v.


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

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


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


The dynamic configuration has the point symmetry C_2v.


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


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

                                     Primitive cell                                     

  volume of cell :    1069.5665

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 55.954201501     0.000000000  0.000000000  0.017871759

  length of vectors
     4.018630062  4.756604528 55.954201501     0.248841019  0.210234001  0.017871759

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.660985076
     0.500000000  0.500000000  0.395378916
     0.500000000  0.500000000  0.547153864
     0.000000000  0.000000000  0.509210127
     0.000000000  0.000000000  0.585097601
     0.000000000  0.000000000  0.433322653
     0.500000000  0.500000000  0.471266390
     0.500000000  0.500000000  0.623041339
     0.000000000  0.000000000  0.528733610
     0.000000000  0.000000000  0.452846136
     0.500000000  0.500000000  0.566677347
     0.000000000  0.000000000  0.604621084
     0.500000000  0.500000000  0.642564822
     0.500000000  0.500000000  0.414902399
     0.000000000  0.000000000  0.680508559
     0.500000000  0.500000000  0.490789873
     0.500000000  0.500000000  0.526424005
     0.500000000  0.500000000  0.450536530
     0.000000000  0.000000000  0.640255216
     0.000000000  0.000000000  0.488480268
     0.500000000  0.500000000  0.374649056
     0.000000000  0.000000000  0.412592793
     0.000000000  0.000000000  0.564367742
     0.500000000  0.500000000  0.602311479

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017871759     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.017871759

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12569
   dimension x,y,z NGX =    40 NGY =   48 NGZ =  560
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 1120
   support grid    NGXF=    80 NGYF=   96 NGZF= 1120
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 33.28 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 11.64136.87*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      44.57       300.74
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.689767  1.303470  6.473354  0.475778
  Thomas-Fermi vector in A             =   1.770945
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     1069.57
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 55.954201501     0.000000000  0.000000000  0.017871759

  length of vectors
     4.018630062  4.756604528 55.954201501     0.248841019  0.210234001  0.017871759


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1069.57
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 55.954201501     0.000000000  0.000000000  0.017871759

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.66098508
   0.50000000  0.50000000  0.39537892
   0.50000000  0.50000000  0.54715386
   0.00000000  0.00000000  0.50921013
   0.00000000  0.00000000  0.58509760
   0.00000000  0.00000000  0.43332265
   0.50000000  0.50000000  0.47126639
   0.50000000  0.50000000  0.62304134
   0.00000000  0.00000000  0.52873361
   0.00000000  0.00000000  0.45284614
   0.50000000  0.50000000  0.56667735
   0.00000000  0.00000000  0.60462108
   0.50000000  0.50000000  0.64256482
   0.50000000  0.50000000  0.41490240
   0.00000000  0.00000000  0.68050856
   0.50000000  0.50000000  0.49078987
   0.50000000  0.50000000  0.52642400
   0.50000000  0.50000000  0.45053653
   0.00000000  0.00000000  0.64025522
   0.00000000  0.00000000  0.48848027
   0.50000000  0.50000000  0.37464906
   0.00000000  0.00000000  0.41259279
   0.00000000  0.00000000  0.56436774
   0.50000000  0.50000000  0.60231148
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 36.98489212
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 30.61555758
   0.00000000  0.00000000 28.49244606
   0.00000000  0.00000000 32.73866909
   0.00000000  0.00000000 24.24622303
   2.00931503  2.37830226 26.36933455
   2.00931503  2.37830226 34.86178061
   0.00000000  0.00000000 29.58486696
   0.00000000  0.00000000 25.33864392
   2.00931503  2.37830226 31.70797847
   0.00000000  0.00000000 33.83108999
   2.00931503  2.37830226 35.95420150
   2.00931503  2.37830226 23.21553241
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 27.46175544
   2.00931503  2.37830226 29.45563484
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 35.82496938
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 23.08630029
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 33.70185787
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   65629
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   65588
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   65692
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   65519
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:   65570
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   65670
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   65486
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:   65502
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   65580

 maximum and minimum number of plane-waves per node :     16495    16335

 maximum number of plane-waves:     65692
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  136
   IXMIN=  -10   IYMIN=  -12   IZMIN= -136


 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   169203. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      34687. kBytes
   fftplans  :      26087. kBytes
   grid      :      45212. kBytes
   one-center:         18. kBytes
   wavefun   :      33199. kBytes
 
     INWAV:  cpu time      1.4644: real time      1.4800
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =273
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 119301 points

 initial charge density was supplied:
 number of electron      80.0000002 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          860 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.173
 Maximum number of real-space cells 6x 5x 1
 Maximum number of reciprocal cells 1x 2x13

    FEWALD:  cpu time      0.0023: real time      0.0023


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




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


    POTLOK:  cpu time      0.3478: real time      0.3513
    SETDIJ:  cpu time      0.0059: real time      0.0062
     EDDAV:  cpu time      5.5065: real time      5.5517
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.5021: real time      0.5069
    MIXING:  cpu time      0.0178: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time      6.3821: real time      6.4362

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1566809E+03  (-0.5082866E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3184457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982364 electrons x Angstroem
 Tr[quadrupol]      -379.538834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081634 eV
 added-field ion interaction         14.707783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56242E-01    rms(broyden)= 0.56242E-01
  rms(prec ) = 0.70871E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26694961
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.15030040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49637355
  PAW double counting   =      7187.79816924    -7204.33931070
  entropy T*S    EENTRO =        -0.00585824
  eigenvalues    EBANDS =     -1007.33784928
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.68090989 eV

  energy without entropy =     -156.67505165  energy(sigma->0) =     -156.67798077


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




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


    POTLOK:  cpu time      0.3531: real time      0.3556
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      5.9066: real time      5.9618
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4939: real time      0.4979
    MIXING:  cpu time      0.0130: real time      0.0133
    --------------------------------------------
      LOOP:  cpu time      6.7702: real time      6.8322

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.8970216E-01  (-0.4565535E-02)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3443595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.966363 electrons x Angstroem
 Tr[quadrupol]      -379.486852

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078997 eV
 added-field ion interaction         14.468222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15195E+00    rms(broyden)= 0.15195E+00
  rms(prec ) = 0.19266E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2489
  0.2489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.03002575
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69350.61818824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.42113040
  PAW double counting   =      7183.29298353    -7199.82922907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1008.65825076
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77061205 eV

  energy without entropy =     -156.77061205  energy(sigma->0) =     -156.77061205


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




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


    POTLOK:  cpu time      0.3593: real time      0.3622
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.1123: real time      6.1614
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4976: real time      0.5013
    MIXING:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      6.9869: real time      7.0427

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.8570680E-01  (-0.2474417E-02)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3326194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.977575 electrons x Angstroem
 Tr[quadrupol]      -379.523395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080840 eV
 added-field ion interaction         14.636084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68793E-01    rms(broyden)= 0.68792E-01
  rms(prec ) = 0.89857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3964
  0.3964  0.3964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.19604449
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69351.97983127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.48889194
  PAW double counting   =      7187.06776680    -7203.61021361
  entropy T*S    EENTRO =        -0.00215872
  eigenvalues    EBANDS =     -1007.43632121
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.68490525 eV

  energy without entropy =     -156.68274653  energy(sigma->0) =     -156.68382589


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




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


    POTLOK:  cpu time      0.3485: real time      0.3511
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.9018: real time      5.9506
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.5010: real time      0.5046
    MIXING:  cpu time      0.0138: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time      6.7682: real time      6.8232

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.5860870E-02  (-0.4166472E-03)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3210795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.981628 electrons x Angstroem
 Tr[quadrupol]      -379.542732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081512 eV
 added-field ion interaction         14.696762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28807E-01    rms(broyden)= 0.28805E-01
  rms(prec ) = 0.36962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3691
  0.4485  0.3293  0.3293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.25605041
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.47563979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50535323
  PAW double counting   =      7188.16254530    -7204.70551053
  entropy T*S    EENTRO =        -0.00508582
  eigenvalues    EBANDS =     -1007.00767351
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67904438 eV

  energy without entropy =     -156.67395856  energy(sigma->0) =     -156.67650147


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




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


    POTLOK:  cpu time      0.3495: real time      0.3526
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.6295: real time      5.6768
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4960: real time      0.5005
    MIXING:  cpu time      0.0145: real time      0.0145
    --------------------------------------------
      LOOP:  cpu time      6.4924: real time      6.5474

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.5697415E-03  (-0.2182635E-04)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3262577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.980845 electrons x Angstroem
 Tr[quadrupol]      -379.542861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081382 eV
 added-field ion interaction         14.685043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11615E-01    rms(broyden)= 0.11615E-01
  rms(prec ) = 0.14978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3124
  0.5000  0.3265  0.3265  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.24446132
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.51896011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50484207
  PAW double counting   =      7188.12600926    -7204.66907844
  entropy T*S    EENTRO =        -0.00443696
  eigenvalues    EBANDS =     -1006.95222812
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67847464 eV

  energy without entropy =     -156.67403768  energy(sigma->0) =     -156.67625616


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




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


    POTLOK:  cpu time      0.3486: real time      0.3512
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.7999: real time      5.8482
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.4967: real time      0.5004
    MIXING:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      6.6627: real time      6.7174

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4370624E-03  (-0.3704535E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3278354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.980249 electrons x Angstroem
 Tr[quadrupol]      -379.537975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081283 eV
 added-field ion interaction         14.676108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20233E-01    rms(broyden)= 0.20233E-01
  rms(prec ) = 0.28366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  1.3497  0.7533  0.3500  0.3500  0.2878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.23562532
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.37755373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50129123
  PAW double counting   =      7187.87278325    -7204.41553610
  entropy T*S    EENTRO =        -0.00418778
  eigenvalues    EBANDS =     -1007.08225022
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67891170 eV

  energy without entropy =     -156.67472392  energy(sigma->0) =     -156.67681781


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




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


    POTLOK:  cpu time      0.3495: real time      0.3519
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.8452: real time      5.8941
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4935: real time      0.4969
    MIXING:  cpu time      0.0148: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      6.7058: real time      6.7606

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.6945842E-03  (-0.1822529E-04)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3283327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.979132 electrons x Angstroem
 Tr[quadrupol]      -379.520680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081098 eV
 added-field ion interaction         14.659386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21688E-01    rms(broyden)= 0.21688E-01
  rms(prec ) = 0.29425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  0.9152  0.9152  0.7753  0.3372  0.3372  0.3357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.21908920
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69351.85957365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49069697
  PAW double counting   =      7187.11423176    -7203.65588115
  entropy T*S    EENTRO =        -0.00404727
  eigenvalues    EBANDS =     -1007.57503848
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67960629 eV

  energy without entropy =     -156.67555901  energy(sigma->0) =     -156.67758265


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




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


    POTLOK:  cpu time      0.3471: real time      0.3502
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.9572: real time      6.0080
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4955: real time      0.4996
    MIXING:  cpu time      0.0136: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time      6.8160: real time      6.8742

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.6592155E-03  (-0.1208836E-04)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3280864 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.980345 electrons x Angstroem
 Tr[quadrupol]      -379.540441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081299 eV
 added-field ion interaction         14.677552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20192E-01    rms(broyden)= 0.20192E-01
  rms(prec ) = 0.28042E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8309
  1.5399  1.5399  0.9753  0.7383  0.3323  0.3323  0.3586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.23705410
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.38614661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49858786
  PAW double counting   =      7187.77416819    -7204.31645083
  entropy T*S    EENTRO =        -0.00415361
  eigenvalues    EBANDS =     -1007.07292251
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67894707 eV

  energy without entropy =     -156.67479346  energy(sigma->0) =     -156.67687027


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




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


    POTLOK:  cpu time      0.3477: real time      0.3514
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.7972: real time      5.8523
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4982: real time      0.5022
    MIXING:  cpu time      0.0150: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time      6.6610: real time      6.7238

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.7935917E-03  (-0.3272778E-04)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3269123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982685 electrons x Angstroem
 Tr[quadrupol]      -379.581482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081688 eV
 added-field ion interaction         14.712586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16390E-01    rms(broyden)= 0.16390E-01
  rms(prec ) = 0.22867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8995
  1.6824  1.6824  1.0730  1.0730  0.3323  0.3323  0.3551  0.6653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27169897
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69353.38305590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50888866
  PAW double counting   =      7188.48189323    -7205.02471458
  entropy T*S    EENTRO =        -0.00464295
  eigenvalues    EBANDS =     -1006.11913724
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67815348 eV

  energy without entropy =     -156.67351052  energy(sigma->0) =     -156.67583200


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




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


    POTLOK:  cpu time      0.3487: real time      0.3512
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.3317: real time      6.3847
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4960: real time      0.4992
    MIXING:  cpu time      0.0141: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      7.1935: real time      7.2525

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1855225E-03  (-0.5981168E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3246557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.983549 electrons x Angstroem
 Tr[quadrupol]      -379.595543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081832 eV
 added-field ion interaction         14.725528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54185E-02    rms(broyden)= 0.54181E-02
  rms(prec ) = 0.60165E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9276
  1.7595  1.7595  1.2247  1.2247  0.3322  0.3322  0.3535  0.7427  0.6195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.28449738
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69353.62243672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50680663
  PAW double counting   =      7188.11375861    -7204.65615476
  entropy T*S    EENTRO =        -0.00497347
  eigenvalues    EBANDS =     -1005.89038197
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67796796 eV

  energy without entropy =     -156.67299449  energy(sigma->0) =     -156.67548122


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




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


    POTLOK:  cpu time      0.3491: real time      0.3526
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.4879: real time      5.5344
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4931: real time      0.4975
    MIXING:  cpu time      0.0166: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      6.3497: real time      6.4042

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.7805972E-04  (-0.2012095E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3248843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.984132 electrons x Angstroem
 Tr[quadrupol]      -379.611768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081929 eV
 added-field ion interaction         14.734253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43868E-02    rms(broyden)= 0.43868E-02
  rms(prec ) = 0.52480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9744
  1.5915  1.5915  1.6689  1.6689  0.7783  0.7783  0.3322  0.3322  0.3539  0.6488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.29312519
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69353.96027728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50692142
  PAW double counting   =      7187.94256376    -7204.48494806
  entropy T*S    EENTRO =        -0.00498100
  eigenvalues    EBANDS =     -1005.56121027
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67788990 eV

  energy without entropy =     -156.67290890  energy(sigma->0) =     -156.67539940


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




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


    POTLOK:  cpu time      0.3501: real time      0.3527
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.8614: real time      5.9077
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.5006: real time      0.5040
    MIXING:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      6.7298: real time      6.7823

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.9091124E-04  (-0.1799483E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3247833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.984746 electrons x Angstroem
 Tr[quadrupol]      -379.627295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082031 eV
 added-field ion interaction         14.743446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34635E-02    rms(broyden)= 0.34635E-02
  rms(prec ) = 0.47274E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0439
  2.0085  2.0085  1.5859  1.5859  0.9350  0.9350  0.3322  0.3322  0.3538  0.7030
  0.7030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.30221578
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69354.30565363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50871910
  PAW double counting   =      7187.95407876    -7204.49665021
  entropy T*S    EENTRO =        -0.00506295
  eigenvalues    EBANDS =     -1005.22636218
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67779899 eV

  energy without entropy =     -156.67273604  energy(sigma->0) =     -156.67526751


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




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


    POTLOK:  cpu time      0.3509: real time      0.3540
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.6448: real time      5.6911
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4947: real time      0.4985
    MIXING:  cpu time      0.0151: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time      6.5082: real time      6.5615

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.4568495E-05  (-0.1842157E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3240577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.985131 electrons x Angstroem
 Tr[quadrupol]      -379.640149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082095 eV
 added-field ion interaction         14.749205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41975E-02    rms(broyden)= 0.41975E-02
  rms(prec ) = 0.50352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1540
  2.6507  2.6507  1.5611  1.5611  1.2539  0.8824  0.8824  0.3322  0.3322  0.3538
  0.6941  0.6941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.30791064
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69354.54116749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50784014
  PAW double counting   =      7187.86131723    -7204.40394204
  entropy T*S    EENTRO =        -0.00517677
  eigenvalues    EBANDS =     -1004.99550161
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67780355 eV

  energy without entropy =     -156.67262679  energy(sigma->0) =     -156.67521517


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




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


    POTLOK:  cpu time      0.3520: real time      0.3557
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.8247: real time      5.8799
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4963: real time      0.5001
    MIXING:  cpu time      0.0155: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time      6.6911: real time      6.7540

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.6961053E-04  (-0.1574985E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3244835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.985620 electrons x Angstroem
 Tr[quadrupol]      -379.659379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082176 eV
 added-field ion interaction         14.756525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21427E-02    rms(broyden)= 0.21427E-02
  rms(prec ) = 0.26743E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1583
  2.8316  2.8316  1.5584  1.5584  1.3952  0.3322  0.3322  0.3538  0.8479  0.8479
  0.7490  0.7490  0.6713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.31514948
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69354.93042918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50788347
  PAW double counting   =      7187.77628043    -7204.31901764
  entropy T*S    EENTRO =        -0.00514550
  eigenvalues    EBANDS =     -1004.61337134
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67773394 eV

  energy without entropy =     -156.67258844  energy(sigma->0) =     -156.67516119


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




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


    POTLOK:  cpu time      0.3540: real time      0.3565
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.3897: real time      5.4330
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4933: real time      0.4965
    MIXING:  cpu time      0.0167: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time      6.2564: real time      6.3055

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.3461480E-04  (-0.5007455E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3242783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.986001 electrons x Angstroem
 Tr[quadrupol]      -379.670845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082240 eV
 added-field ion interaction         14.762225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14746E-02    rms(broyden)= 0.14746E-02
  rms(prec ) = 0.17948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3311
  3.8970  3.8970  1.5672  1.5672  1.4243  1.4243  0.3322  0.3322  0.3538  0.8213
  0.8213  0.7331  0.7331  0.7310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.32078639
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.15859817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50813203
  PAW double counting   =      7187.81342487    -7204.35612815
  entropy T*S    EENTRO =        -0.00520448
  eigenvalues    EBANDS =     -1004.39102816
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67769933 eV

  energy without entropy =     -156.67249485  energy(sigma->0) =     -156.67509709


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




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


    POTLOK:  cpu time      0.3535: real time      0.3563
    SETDIJ:  cpu time      0.0022: real time      0.0023
     EDDAV:  cpu time      5.7648: real time      5.8164
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4969: real time      0.5017
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      6.6354: real time      6.6948

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.4609300E-04  (-0.1970947E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3234660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.986875 electrons x Angstroem
 Tr[quadrupol]      -379.697390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082386 eV
 added-field ion interaction         14.775315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27966E-02    rms(broyden)= 0.27966E-02
  rms(prec ) = 0.39724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4264
  4.8414  4.8414  1.5678  1.5678  1.4901  1.4901  0.3322  0.3322  0.8084  0.8084
  0.8362  0.8362  0.3538  0.6453  0.6453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.33372989
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.68277920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50901381
  PAW double counting   =      7187.94200671    -7204.48467996
  entropy T*S    EENTRO =        -0.00538570
  eigenvalues    EBANDS =     -1003.88047512
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67765324 eV

  energy without entropy =     -156.67226754  energy(sigma->0) =     -156.67496039


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




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


    POTLOK:  cpu time      0.3555: real time      0.3587
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.1710: real time      5.2169
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4944: real time      0.4982
    MIXING:  cpu time      0.0172: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time      6.0409: real time      6.0937

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1686014E-04  (-0.6900825E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3234351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.986952 electrons x Angstroem
 Tr[quadrupol]      -379.700979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082399 eV
 added-field ion interaction         14.776476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27751E-02    rms(broyden)= 0.27751E-02
  rms(prec ) = 0.39566E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4408
  5.1515  5.1515  1.5686  1.5686  1.4519  1.4519  0.9668  0.9668  0.3322  0.3322
  0.3538  0.8728  0.8728  0.6690  0.6711  0.6711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.33487775
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.74225435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50874670
  PAW double counting   =      7187.95223002    -7204.49489646
  entropy T*S    EENTRO =        -0.00540026
  eigenvalues    EBANDS =     -1003.82188984
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67767010 eV

  energy without entropy =     -156.67226984  energy(sigma->0) =     -156.67496997


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




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


    POTLOK:  cpu time      0.3556: real time      0.3589
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.6083: real time      4.6458
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4906: real time      0.5000
    MIXING:  cpu time      0.0168: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      5.4740: real time      5.5242

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.3342963E-04  (-0.6357647E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3235349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.986885 electrons x Angstroem
 Tr[quadrupol]      -379.698182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082387 eV
 added-field ion interaction         14.775465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25512E-02    rms(broyden)= 0.25512E-02
  rms(prec ) = 0.35615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6062
  6.3215  6.3215  1.5766  1.5766  1.7370  1.6283  1.6283  0.3322  0.3322  0.3538
  0.8184  0.8184  0.8813  0.8813  0.6988  0.6988  0.6999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.33387898
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.67172948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50819550
  PAW double counting   =      7187.91322256    -7204.45586909
  entropy T*S    EENTRO =        -0.00538419
  eigenvalues    EBANDS =     -1003.89093415
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67770353 eV

  energy without entropy =     -156.67231934  energy(sigma->0) =     -156.67501143


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




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


    POTLOK:  cpu time      0.3560: real time      0.3588
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.8650: real time      4.9066
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4964: real time      0.4997
    MIXING:  cpu time      0.0181: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time      5.7383: real time      5.7863

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4253056E-04  (-0.1341648E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3239901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.986841 electrons x Angstroem
 Tr[quadrupol]      -379.694631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082380 eV
 added-field ion interaction         14.774814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52392E-03    rms(broyden)= 0.52385E-03
  rms(prec ) = 0.62891E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6280
  6.7591  6.7591  1.5766  1.5766  1.7571  1.7571  1.7212  0.3322  0.3322  0.3538
  0.8477  0.8477  0.8877  0.8877  0.7767  0.7767  0.6775  0.6775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.33323427
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.57875527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50735797
  PAW double counting   =      7187.86030542    -7204.40293063
  entropy T*S    EENTRO =        -0.00531779
  eigenvalues    EBANDS =     -1003.98255637
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67774606 eV

  energy without entropy =     -156.67242826  energy(sigma->0) =     -156.67508716


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




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


    POTLOK:  cpu time      0.3579: real time      0.3604
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      4.5128: real time      4.5483
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4949: real time      0.4989
    MIXING:  cpu time      0.0165: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time      5.3850: real time      5.4271

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2000609E-04  (-0.4267874E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3238645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.987047 electrons x Angstroem
 Tr[quadrupol]      -379.694778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082415 eV
 added-field ion interaction         14.777894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10886E-02    rms(broyden)= 0.10886E-02
  rms(prec ) = 0.13731E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6804
  7.3807  7.3807  1.5754  1.5754  2.0375  2.0375  0.3322  0.3322  0.3538  1.1367
  1.1367  0.9836  0.9836  1.0241  0.8218  0.8218  0.6830  0.6830  0.6477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.33628038
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.56734735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50701517
  PAW double counting   =      7187.83797221    -7204.38054717
  entropy T*S    EENTRO =        -0.00533699
  eigenvalues    EBANDS =     -1003.99671865
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67776606 eV

  energy without entropy =     -156.67242908  energy(sigma->0) =     -156.67509757


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




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


    POTLOK:  cpu time      0.3579: real time      0.3605
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      3.9862: real time      4.0193
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4956: real time      0.4989
    MIXING:  cpu time      0.0181: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time      4.8603: real time      4.8996

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.8903033E-05  (-0.5204479E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3237643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.987452 electrons x Angstroem
 Tr[quadrupol]      -379.697139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082482 eV
 added-field ion interaction         14.783950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11805E-02    rms(broyden)= 0.11805E-02
  rms(prec ) = 0.16187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8745
  8.9082  8.9082  2.5811  2.5811  1.5750  1.5750  1.4788  1.4788  0.3322  0.3322
  1.0510  1.0510  0.3538  0.8403  0.8403  0.7848  0.7848  0.6942  0.6698  0.6698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.34226869
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.60024104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50703750
  PAW double counting   =      7187.82177130    -7204.36437747
  entropy T*S    EENTRO =        -0.00535258
  eigenvalues    EBANDS =     -1003.96979770
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67777497 eV

  energy without entropy =     -156.67242238  energy(sigma->0) =     -156.67509868


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




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


    POTLOK:  cpu time      0.3591: real time      0.3622
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.3494: real time      4.3834
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4949: real time      0.4988
    MIXING:  cpu time      0.0172: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time      5.2232: real time      5.2643

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.9765727E-05  (-0.3782398E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3236025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.988227 electrons x Angstroem
 Tr[quadrupol]      -379.703639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082612 eV
 added-field ion interaction         14.795553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15158E-02    rms(broyden)= 0.15158E-02
  rms(prec ) = 0.22299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9387
  9.6503  9.6503  2.8471  2.8471  1.5747  1.5747  1.5285  1.5285  1.1745  1.1745
  0.3322  0.3322  0.3538  0.8286  0.8286  0.8029  0.8029  0.7652  0.7652  0.6754
  0.6754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.35374249
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.70150141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50707528
  PAW double counting   =      7187.81765748    -7204.36026987
  entropy T*S    EENTRO =        -0.00538616
  eigenvalues    EBANDS =     -1003.88001887
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67778473 eV

  energy without entropy =     -156.67239857  energy(sigma->0) =     -156.67509165


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




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


    POTLOK:  cpu time      0.3589: real time      0.3615
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.4140: real time      4.4500
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4975: real time      0.5010
    MIXING:  cpu time      0.0206: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time      5.2935: real time      5.3359

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.3936702E-05  (-0.1480490E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3234671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.988760 electrons x Angstroem
 Tr[quadrupol]      -379.706186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082701 eV
 added-field ion interaction         14.803537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21865E-02    rms(broyden)= 0.21865E-02
  rms(prec ) = 0.31582E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0373
 10.8103 10.8103  3.1122  3.1122  1.5748  1.5748  1.4283  1.4283  1.5559  1.4061
  0.3322  0.3322  0.3538  0.8360  0.8360  0.9132  0.9132  0.7333  0.7333  0.6944
  0.6646  0.6646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.36163720
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.72267621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50713459
  PAW double counting   =      7187.83370654    -7204.37632825
  entropy T*S    EENTRO =        -0.00540032
  eigenvalues    EBANDS =     -1003.86677856
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67778867 eV

  energy without entropy =     -156.67238835  energy(sigma->0) =     -156.67508851


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




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


    POTLOK:  cpu time      0.3591: real time      0.3616
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      4.1452: real time      4.1814
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4954: real time      0.4997
    MIXING:  cpu time      0.0180: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time      5.0204: real time      5.0635

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.6234141E-05  (-0.8819191E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3235938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.989340 electrons x Angstroem
 Tr[quadrupol]      -379.707285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082798 eV
 added-field ion interaction         14.812229 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15308E-02    rms(broyden)= 0.15308E-02
  rms(prec ) = 0.22173E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0914
 11.7021 11.7021  3.3334  3.3334  1.5749  1.5749  1.8001  1.5171  1.5171  0.3322
  0.3322  1.1393  0.3538  0.9396  0.9396  0.8210  0.8210  0.7628  0.7628  0.6766
  0.6766  0.7451  0.7451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.37023208
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.69753579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50688012
  PAW double counting   =      7187.84962642    -7204.39221616
  entropy T*S    EENTRO =        -0.00538002
  eigenvalues    EBANDS =     -1003.90031789
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67779490 eV

  energy without entropy =     -156.67241488  energy(sigma->0) =     -156.67510489


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




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


    POTLOK:  cpu time      0.3586: real time      0.3618
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.0874: real time      4.1265
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4962: real time      0.4999
    MIXING:  cpu time      0.0188: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time      4.9637: real time      5.0099

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.8790347E-05  (-0.4214592E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3235739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.989928 electrons x Angstroem
 Tr[quadrupol]      -379.709465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082896 eV
 added-field ion interaction         14.821025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16348E-02    rms(broyden)= 0.16348E-02
  rms(prec ) = 0.23509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1983
 12.8616 12.8616  3.7649  3.7649  1.5750  1.5750  1.5893  1.5893  1.6329  1.3016
  1.3016  0.3322  0.3322  0.3538  0.8322  0.8322  0.9485  0.9485  0.7734  0.7734
  0.7914  0.6697  0.6697  0.6833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.37892955
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.69270529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50670944
  PAW double counting   =      7187.83912681    -7204.38171675
  entropy T*S    EENTRO =        -0.00538130
  eigenvalues    EBANDS =     -1003.91368249
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67780369 eV

  energy without entropy =     -156.67242239  energy(sigma->0) =     -156.67511304


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




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


    POTLOK:  cpu time      0.3587: real time      0.3615
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      3.9786: real time      4.0132
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4953: real time      0.4989
    MIXING:  cpu time      0.0192: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time      4.8544: real time      4.8956

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1289409E-04  (-0.6490098E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3235992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.990820 electrons x Angstroem
 Tr[quadrupol]      -379.712379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083046 eV
 added-field ion interaction         14.834382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14759E-02    rms(broyden)= 0.14759E-02
  rms(prec ) = 0.21369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2072
 13.2944 13.2944  3.9999  3.9999  1.5750  1.5750  1.7040  1.7040  1.6029  1.3595
  1.3595  0.3322  0.3322  0.3538  0.9901  0.9901  0.8342  0.8342  0.8027  0.8027
  0.7298  0.6762  0.6762  0.6791  0.6791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.39213673
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.66465366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50647523
  PAW double counting   =      7187.83547886    -7204.37806141
  entropy T*S    EENTRO =        -0.00537710
  eigenvalues    EBANDS =     -1003.95473157
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67781659 eV

  energy without entropy =     -156.67243949  energy(sigma->0) =     -156.67512804


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




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


    POTLOK:  cpu time      0.3592: real time      0.3620
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      3.9938: real time      4.0297
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4978: real time      0.5019
    MIXING:  cpu time      0.0208: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time      4.8744: real time      4.9173

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1133478E-04  (-0.7142045E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3236053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.991782 electrons x Angstroem
 Tr[quadrupol]      -379.716646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083207 eV
 added-field ion interaction         14.848792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13636E-02    rms(broyden)= 0.13636E-02
  rms(prec ) = 0.19887E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3028
 14.1712 14.1712  4.4493  4.4493  1.5749  1.5749  1.9154  1.9154  1.4834  1.4834
  1.3659  1.3659  0.3322  0.3322  0.3538  1.0511  0.9709  0.9709  0.8306  0.8306
  0.7528  0.7528  0.6711  0.6711  0.7356  0.6956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.40638536
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.64693185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50629974
  PAW double counting   =      7187.82167615    -7204.36425383
  entropy T*S    EENTRO =        -0.00537685
  eigenvalues    EBANDS =     -1003.98654298
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67782792 eV

  energy without entropy =     -156.67245107  energy(sigma->0) =     -156.67513950


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




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


    POTLOK:  cpu time      0.3617: real time      0.3641
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      4.0343: real time      4.0677
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4966: real time      0.5007
    MIXING:  cpu time      0.0198: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time      4.9153: real time      4.9554

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.7811866E-05  (-0.4826487E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3236239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.992781 electrons x Angstroem
 Tr[quadrupol]      -379.721662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083375 eV
 added-field ion interaction         14.863739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12059E-02    rms(broyden)= 0.12059E-02
  rms(prec ) = 0.17522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4645
 15.8176 15.8176  5.3213  5.3213  2.2857  2.2857  1.5749  1.5749  1.4929  1.4929
  1.4136  1.4136  0.3322  0.3322  0.3538  1.0785  0.9786  0.9786  0.8318  0.8318
  0.7603  0.7603  0.7089  0.6719  0.6719  0.7196  0.7196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.42116498
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.62226244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50621240
  PAW double counting   =      7187.82304675    -7204.36560856
  entropy T*S    EENTRO =        -0.00537450
  eigenvalues    EBANDS =     -1004.02593070
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67783573 eV

  energy without entropy =     -156.67246123  energy(sigma->0) =     -156.67514848


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




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


    POTLOK:  cpu time      0.3619: real time      0.3647
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.0271: real time      4.0702
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4872: real time      0.5001
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time      4.9009: real time      4.9599

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4782609E-05  (-0.6810169E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3237324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993684 electrons x Angstroem
 Tr[quadrupol]      -379.725869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083527 eV
 added-field ion interaction         14.877257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71453E-03    rms(broyden)= 0.71453E-03
  rms(prec ) = 0.10205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5048
 16.4359 16.4359  5.7364  5.7364  1.5749  1.5749  2.3619  2.3619  1.4685  1.4685
  1.5382  1.5382  0.3322  0.3322  1.1219  1.1219  0.3538  0.8328  0.8328  0.9560
  0.8736  0.8736  0.7465  0.7465  0.6714  0.6714  0.7179  0.7179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.43453095
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.56174426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50597970
  PAW double counting   =      7187.81347837    -7204.35600769
  entropy T*S    EENTRO =        -0.00535651
  eigenvalues    EBANDS =     -1004.09963741
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67784052 eV

  energy without entropy =     -156.67248401  energy(sigma->0) =     -156.67516226


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




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


    POTLOK:  cpu time      0.3644: real time      0.3670
    SETDIJ:  cpu time      0.0021: real time      0.0022
     EDDAV:  cpu time      4.5226: real time      4.5625
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.6527: real time      0.6563
    MIXING:  cpu time      0.0421: real time      0.0425
    --------------------------------------------
      LOOP:  cpu time      5.5843: real time      5.6309

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1517581E-05  (-0.1403130E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3237537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994106 electrons x Angstroem
 Tr[quadrupol]      -379.730640

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083598 eV
 added-field ion interaction         14.883580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43308E-03    rms(broyden)= 0.43307E-03
  rms(prec ) = 0.64067E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6612
 18.0912 18.0912  6.4732  6.4732  2.8130  2.8130  1.5749  1.5749  1.5165  1.5165
  1.5296  1.5296  1.5740  0.3322  0.3322  0.3538  1.1383  0.8319  0.8319  0.9554
  0.9554  0.7475  0.7475  0.8147  0.8147  0.6706  0.6706  0.7037  0.7037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.44078344
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.58272681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50600383
  PAW double counting   =      7187.81533797    -7204.35785966
  entropy T*S    EENTRO =        -0.00535562
  eigenvalues    EBANDS =     -1004.08494153
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67784203 eV

  energy without entropy =     -156.67248641  energy(sigma->0) =     -156.67516422


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




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


    POTLOK:  cpu time      0.4492: real time      0.4519
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      4.2252: real time      4.2691
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4932: real time      0.4979
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time      5.1937: real time      5.2451

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1884833E-05  (-0.2257581E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3238243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994441 electrons x Angstroem
 Tr[quadrupol]      -379.735729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083654 eV
 added-field ion interaction         14.888601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13132E-03    rms(broyden)= 0.13131E-03
  rms(prec ) = 0.20504E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6387
 18.4260 18.4260  6.5783  6.5783  3.0930  2.5297  1.5749  1.5749  2.0943  1.5102
  1.5102  1.4262  1.4262  0.3322  0.3322  1.2066  0.3538  0.9479  0.9479  0.8312
  0.8312  0.8285  0.8285  0.7484  0.7484  0.6708  0.6708  0.7167  0.7167  0.7001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.44574754
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.56776454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50595204
  PAW double counting   =      7187.82600104    -7204.36850323
  entropy T*S    EENTRO =        -0.00534499
  eigenvalues    EBANDS =     -1004.10484812
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67784392 eV

  energy without entropy =     -156.67249893  energy(sigma->0) =     -156.67517142


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.3675: real time      0.3704
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.1549: real time      4.1900
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.5249: real time      4.5630

 eigenvalue-minimisations  :   744
 total energy-change (2. order) :-0.8295456E-06  (-0.6444303E-08)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3238243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994527 electrons x Angstroem
 Tr[quadrupol]      -379.738807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083668 eV
 added-field ion interaction         14.889881 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.44701368
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69355.58304813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50601658
  PAW double counting   =      7187.82834018    -7204.37084181
  entropy T*S    EENTRO =        -0.00534111
  eigenvalues    EBANDS =     -1004.09090048
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67784475 eV

  energy without entropy =     -156.67250364  energy(sigma->0) =     -156.67517419


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.3041       2 -56.7606       3 -60.3642       4 -59.2858       5 -61.3958
       6 -57.0679       7 -58.2354       8 -62.7268       9 -43.4782      10 -41.3014
      11 -44.5659      12 -45.5482      13 -46.9920      14 -40.5880      15 -47.6077
      16 -42.4223      17 -73.9405      18 -71.8189      19 -76.7725      20 -72.8653
      21 -70.3231      22 -70.6745      23 -74.9828      24 -76.1872
 
 
 
 E-fermi :  -4.9690     XC(G=0):  -2.6048     alpha+bet : -1.4210

 Fermi energy:        -4.9690391001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9983      2.00000
      2     -25.3241      2.00000
      3     -24.1330      2.00000
      4     -23.0875      2.00000
      5     -22.0134      2.00000
      6     -20.9601      2.00000
      7     -19.8125      2.00000
      8     -19.4234      2.00000
      9     -17.8271      2.00000
     10     -17.2095      2.00000
     11     -16.0243      2.00000
     12     -15.0324      2.00000
     13     -13.9508      2.00000
     14     -12.8995      2.00000
     15     -12.2151      2.00000
     16     -12.1310      2.00000
     17     -11.8437      2.00000
     18     -11.7526      2.00000
     19     -11.4748      2.00000
     20     -11.2351      2.00000
     21     -11.0743      2.00000
     22     -11.0604      2.00000
     23     -10.2609      2.00000
     24     -10.1192      2.00000
     25      -9.9184      2.00000
     26      -9.2232      2.00000
     27      -9.0575      2.00000
     28      -8.8666      2.00000
     29      -8.1390      2.00000
     30      -7.9876      2.00000
     31      -7.7941      2.00000
     32      -7.1384      2.00000
     33      -6.9243      2.00000
     34      -6.7373      2.00000
     35      -5.8077      2.00000
     36      -5.7847      2.00000
     37      -5.5921      2.00000
     38      -5.0942      2.00000
     39      -5.0075      1.99341
     40      -4.9661      0.83515
     41      -4.9509      0.20033
     42      -4.0497      0.00000
     43      -3.6581      0.00000
     44      -3.6215      0.00000
     45      -3.3341      0.00000
     46      -3.0753      0.00000
     47      -3.0427      0.00000
     48      -2.8197      0.00000
     49      -2.4466      0.00000
     50      -1.8699      0.00000
     51      -1.6573      0.00000
     52      -1.6082      0.00000
     53      -0.9103      0.00000
     54      -0.8048      0.00000
     55      -0.5619      0.00000
     56      -0.5435      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9867      2.00000
      2     -25.3162      2.00000
      3     -24.1238      2.00000
      4     -23.0785      2.00000
      5     -22.0043      2.00000
      6     -20.9512      2.00000
      7     -19.8017      2.00000
      8     -19.4191      2.00000
      9     -17.8045      2.00000
     10     -17.1971      2.00000
     11     -16.0129      2.00000
     12     -15.0219      2.00000
     13     -13.9403      2.00000
     14     -12.8891      2.00000
     15     -12.2263      2.00000
     16     -12.0682      2.00000
     17     -11.9646      2.00000
     18     -11.7422      2.00000
     19     -11.4806      2.00000
     20     -11.2305      2.00000
     21     -11.1739      2.00000
     22     -11.0505      2.00000
     23     -10.2702      2.00000
     24     -10.0996      2.00000
     25     -10.0210      2.00000
     26      -9.2327      2.00000
     27      -9.0420      2.00000
     28      -8.9679      2.00000
     29      -8.1488      2.00000
     30      -7.9711      2.00000
     31      -7.8956      2.00000
     32      -7.1493      2.00000
     33      -6.9103      2.00000
     34      -6.8392      2.00000
     35      -5.8475      2.00000
     36      -5.7797      2.00000
     37      -5.6852      2.00000
     38      -5.0897      2.00000
     39      -5.0372      2.00000
     40      -5.0063      1.99151
     41      -4.8328      0.00000
     42      -4.0329      0.00000
     43      -3.9863      0.00000
     44      -3.3220      0.00000
     45      -3.1221      0.00000
     46      -3.1044      0.00000
     47      -2.7692      0.00000
     48      -2.6304      0.00000
     49      -2.0903      0.00000
     50      -2.0460      0.00000
     51      -1.9112      0.00000
     52      -1.3055      0.00000
     53      -1.0176      0.00000
     54      -0.8560      0.00000
     55      -0.5292      0.00000
     56      -0.1710      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9679      2.00000
      2     -25.3035      2.00000
      3     -24.1087      2.00000
      4     -23.0639      2.00000
      5     -21.9896      2.00000
      6     -20.9367      2.00000
      7     -19.7840      2.00000
      8     -19.4122      2.00000
      9     -17.7670      2.00000
     10     -17.1771      2.00000
     11     -15.9949      2.00000
     12     -15.0054      2.00000
     13     -13.9241      2.00000
     14     -12.8730      2.00000
     15     -12.2559      2.00000
     16     -12.1456      2.00000
     17     -11.9544      2.00000
     18     -11.7259      2.00000
     19     -11.4927      2.00000
     20     -11.3151      2.00000
     21     -11.2346      2.00000
     22     -11.0352      2.00000
     23     -10.2920      2.00000
     24     -10.1716      2.00000
     25     -10.0664      2.00000
     26      -9.2540      2.00000
     27      -9.1152      2.00000
     28      -9.0172      2.00000
     29      -8.1710      2.00000
     30      -8.0432      2.00000
     31      -7.9441      2.00000
     32      -7.1726      2.00000
     33      -6.9877      2.00000
     34      -6.8882      2.00000
     35      -5.9685      2.00000
     36      -5.8238      2.00000
     37      -5.7268      2.00000
     38      -5.1162      2.00000
     39      -5.0938      2.00000
     40      -5.0323      1.99999
     41      -4.9745      1.30111
     42      -3.8746      0.00000
     43      -3.8391      0.00000
     44      -3.3843      0.00000
     45      -3.2070      0.00000
     46      -2.5604      0.00000
     47      -2.0636      0.00000
     48      -1.9765      0.00000
     49      -1.9110      0.00000
     50      -1.6467      0.00000
     51      -1.5382      0.00000
     52      -1.2749      0.00000
     53      -0.9404      0.00000
     54      -0.9247      0.00000
     55      -0.4575      0.00000
     56      -0.4235      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9941      2.00000
      2     -25.3235      2.00000
      3     -24.1311      2.00000
      4     -23.0859      2.00000
      5     -22.0116      2.00000
      6     -20.9585      2.00000
      7     -19.8090      2.00000
      8     -19.4255      2.00000
      9     -17.8219      2.00000
     10     -17.2175      2.00000
     11     -16.0351      2.00000
     12     -15.0443      2.00000
     13     -13.9629      2.00000
     14     -12.9117      2.00000
     15     -12.2828      2.00000
     16     -12.0648      2.00000
     17     -11.8214      2.00000
     18     -11.7648      2.00000
     19     -11.4988      2.00000
     20     -11.2137      2.00000
     21     -11.0802      2.00000
     22     -11.0717      2.00000
     23     -10.3019      2.00000
     24     -10.0764      2.00000
     25      -9.9150      2.00000
     26      -9.2613      2.00000
     27      -9.0189      2.00000
     28      -8.8653      2.00000
     29      -8.1788      2.00000
     30      -7.9475      2.00000
     31      -7.7923      2.00000
     32      -7.1768      2.00000
     33      -6.8891      2.00000
     34      -6.7367      2.00000
     35      -5.9266      2.00000
     36      -5.7146      2.00000
     37      -5.5825      2.00000
     38      -5.0889      2.00000
     39      -4.9895      1.85209
     40      -4.9695      1.02587
     41      -4.9541      0.29118
     42      -4.2349      0.00000
     43      -3.6032      0.00000
     44      -3.3246      0.00000
     45      -3.2090      0.00000
     46      -2.8890      0.00000
     47      -2.8535      0.00000
     48      -2.7510      0.00000
     49      -2.2004      0.00000
     50      -2.0967      0.00000
     51      -1.6356      0.00000
     52      -1.4335      0.00000
     53      -1.0572      0.00000
     54      -0.7699      0.00000
     55      -0.5935      0.00000
     56      -0.3724      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9835      2.00000
      2     -25.3153      2.00000
      3     -24.1220      2.00000
      4     -23.0769      2.00000
      5     -22.0026      2.00000
      6     -20.9496      2.00000
      7     -19.7988      2.00000
      8     -19.4201      2.00000
      9     -17.7994      2.00000
     10     -17.1984      2.00000
     11     -16.0152      2.00000
     12     -15.0249      2.00000
     13     -13.9434      2.00000
     14     -12.8923      2.00000
     15     -12.2521      2.00000
     16     -12.1122      2.00000
     17     -11.9400      2.00000
     18     -11.7452      2.00000
     19     -11.4909      2.00000
     20     -11.2344      2.00000
     21     -11.1761      2.00000
     22     -11.0537      2.00000
     23     -10.2901      2.00000
     24     -10.1114      2.00000
     25     -10.0117      2.00000
     26      -9.2514      2.00000
     27      -9.0514      2.00000
     28      -8.9607      2.00000
     29      -8.1683      2.00000
     30      -7.9809      2.00000
     31      -7.8877      2.00000
     32      -7.1682      2.00000
     33      -6.9197      2.00000
     34      -6.8331      2.00000
     35      -5.9024      2.00000
     36      -5.7876      2.00000
     37      -5.6664      2.00000
     38      -5.0897      2.00000
     39      -5.0166      1.99923
     40      -5.0132      1.99821
     41      -4.8074      0.00000
     42      -4.1120      0.00000
     43      -3.8818      0.00000
     44      -3.3718      0.00000
     45      -3.1591      0.00000
     46      -2.8296      0.00000
     47      -2.4665      0.00000
     48      -2.3683      0.00000
     49      -2.1183      0.00000
     50      -1.9418      0.00000
     51      -1.8456      0.00000
     52      -1.0960      0.00000
     53      -1.0868      0.00000
     54      -0.8882      0.00000
     55      -0.4746      0.00000
     56      -0.0614      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9661      2.00000
      2     -25.3021      2.00000
      3     -24.1071      2.00000
      4     -23.0624      2.00000
      5     -21.9880      2.00000
      6     -20.9351      2.00000
      7     -19.7822      2.00000
      8     -19.4114      2.00000
      9     -17.7622      2.00000
     10     -17.1671      2.00000
     11     -15.9828      2.00000
     12     -14.9935      2.00000
     13     -13.9120      2.00000
     14     -12.8609      2.00000
     15     -12.2502      2.00000
     16     -12.2266      2.00000
     17     -12.0329      2.00000
     18     -11.7134      2.00000
     19     -11.4838      2.00000
     20     -11.3332      2.00000
     21     -11.2545      2.00000
     22     -11.0250      2.00000
     23     -10.2863      2.00000
     24     -10.2153      2.00000
     25     -10.0953      2.00000
     26      -9.2468      2.00000
     27      -9.1544      2.00000
     28      -9.0431      2.00000
     29      -8.1645      2.00000
     30      -8.0838      2.00000
     31      -7.9702      2.00000
     32      -7.1633      2.00000
     33      -7.0248      2.00000
     34      -6.9143      2.00000
     35      -5.9557      2.00000
     36      -5.8853      2.00000
     37      -5.7234      2.00000
     38      -5.1248      2.00000
     39      -5.0688      2.00000
     40      -5.0275      1.99996
     41      -4.8599      0.00000
     42      -4.1109      0.00000
     43      -3.7202      0.00000
     44      -3.2463      0.00000
     45      -3.1454      0.00000
     46      -2.4512      0.00000
     47      -2.0507      0.00000
     48      -1.9497      0.00000
     49      -1.8015      0.00000
     50      -1.4184      0.00000
     51      -1.3895      0.00000
     52      -1.0756      0.00000
     53      -0.9767      0.00000
     54      -0.6875      0.00000
     55      -0.3692      0.00000
     56      -0.3053      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9873      2.00000
      2     -25.3225      2.00000
      3     -24.1280      2.00000
      4     -23.0832      2.00000
      5     -22.0088      2.00000
      6     -20.9559      2.00000
      7     -19.8031      2.00000
      8     -19.4289      2.00000
      9     -17.8134      2.00000
     10     -17.2306      2.00000
     11     -16.0527      2.00000
     12     -15.0635      2.00000
     13     -13.9825      2.00000
     14     -12.9314      2.00000
     15     -12.3156      2.00000
     16     -12.0459      2.00000
     17     -11.7845      2.00000
     18     -11.7833      2.00000
     19     -11.5312      2.00000
     20     -11.1715      2.00000
     21     -11.0921      2.00000
     22     -11.0898      2.00000
     23     -10.3443      2.00000
     24     -10.0329      2.00000
     25      -9.9093      2.00000
     26      -9.3049      2.00000
     27      -8.9740      2.00000
     28      -8.8634      2.00000
     29      -8.2227      2.00000
     30      -7.9028      2.00000
     31      -7.7894      2.00000
     32      -7.2248      2.00000
     33      -6.8459      2.00000
     34      -6.7358      2.00000
     35      -6.0319      2.00000
     36      -5.6848      2.00000
     37      -5.5653      2.00000
     38      -5.0886      2.00000
     39      -5.0799      2.00000
     40      -5.0013      1.97734
     41      -4.9642      0.73233
     42      -3.8239      0.00000
     43      -3.5718      0.00000
     44      -3.5427      0.00000
     45      -2.9095      0.00000
     46      -2.6178      0.00000
     47      -2.4357      0.00000
     48      -2.2240      0.00000
     49      -2.0232      0.00000
     50      -1.7001      0.00000
     51      -1.6790      0.00000
     52      -1.4065      0.00000
     53      -1.3126      0.00000
     54      -1.0110      0.00000
     55      -0.7303      0.00000
     56      -0.6313      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9781      2.00000
      2     -25.3138      2.00000
      3     -24.1190      2.00000
      4     -23.0743      2.00000
      5     -21.9999      2.00000
      6     -20.9470      2.00000
      7     -19.7940      2.00000
      8     -19.4217      2.00000
      9     -17.7911      2.00000
     10     -17.2006      2.00000
     11     -16.0192      2.00000
     12     -15.0301      2.00000
     13     -13.9488      2.00000
     14     -12.8977      2.00000
     15     -12.2988      2.00000
     16     -12.1184      2.00000
     17     -11.9611      2.00000
     18     -11.7503      2.00000
     19     -11.5110      2.00000
     20     -11.2228      2.00000
     21     -11.1917      2.00000
     22     -11.0593      2.00000
     23     -10.3270      2.00000
     24     -10.0925      2.00000
     25     -10.0296      2.00000
     26      -9.2858      2.00000
     27      -9.0321      2.00000
     28      -8.9789      2.00000
     29      -8.2042      2.00000
     30      -7.9616      2.00000
     31      -7.9054      2.00000
     32      -7.2026      2.00000
     33      -6.9020      2.00000
     34      -6.8519      2.00000
     35      -5.9961      2.00000
     36      -5.7655      2.00000
     37      -5.6599      2.00000
     38      -5.0941      2.00000
     39      -5.0266      1.99995
     40      -4.9825      1.65997
     41      -4.8771      0.00000
     42      -4.0868      0.00000
     43      -3.4958      0.00000
     44      -3.3463      0.00000
     45      -3.2068      0.00000
     46      -2.3822      0.00000
     47      -2.1771      0.00000
     48      -2.0125      0.00000
     49      -1.9757      0.00000
     50      -1.6964      0.00000
     51      -1.4342      0.00000
     52      -1.2066      0.00000
     53      -1.0359      0.00000
     54      -0.9214      0.00000
     55      -0.6700      0.00000
     56      -0.4162      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9632      2.00000
      2     -25.2997      2.00000
      3     -24.1045      2.00000
      4     -23.0598      2.00000
      5     -21.9854      2.00000
      6     -20.9325      2.00000
      7     -19.7793      2.00000
      8     -19.4101      2.00000
      9     -17.7542      2.00000
     10     -17.1508      2.00000
     11     -15.9629      2.00000
     12     -14.9740      2.00000
     13     -13.8921      2.00000
     14     -12.8411      2.00000
     15     -12.3389      2.00000
     16     -12.2551      2.00000
     17     -12.1432      2.00000
     18     -11.6929      2.00000
     19     -11.4694      2.00000
     20     -11.3682      2.00000
     21     -11.3003      2.00000
     22     -11.0083      2.00000
     23     -10.3027      2.00000
     24     -10.2323      2.00000
     25     -10.1679      2.00000
     26      -9.2484      2.00000
     27      -9.1784      2.00000
     28      -9.1117      2.00000
     29      -8.1723      2.00000
     30      -8.1037      2.00000
     31      -8.0394      2.00000
     32      -7.1513      2.00000
     33      -7.0576      2.00000
     34      -6.9810      2.00000
     35      -5.9727      2.00000
     36      -5.9204      2.00000
     37      -5.7343      2.00000
     38      -5.1409      2.00000
     39      -5.0362      2.00000
     40      -5.0206      1.99973
     41      -4.6256      0.00000
     42      -4.3919      0.00000
     43      -3.5631      0.00000
     44      -3.2957      0.00000
     45      -2.6136      0.00000
     46      -2.2900      0.00000
     47      -2.2248      0.00000
     48      -2.0998      0.00000
     49      -1.2989      0.00000
     50      -1.2054      0.00000
     51      -1.0377      0.00000
     52      -0.7608      0.00000
     53      -0.5658      0.00000
     54      -0.4166      0.00000
     55      -0.1387      0.00000
     56       0.0343      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
 10.537  14.020  -0.000  -0.002  -0.000   0.000   0.012   0.000
 14.020  18.654  -0.000  -0.003  -0.000   0.000   0.016   0.000
 -0.000  -0.000  -4.607   0.000   0.000   9.010  -0.000  -0.000
 -0.002  -0.003   0.000  -4.642  -0.000  -0.000   9.064   0.000
 -0.000  -0.000   0.000  -0.000  -4.607  -0.000   0.000   9.010
  0.000   0.000   9.010  -0.000  -0.000 -19.772   0.000   0.000
  0.012   0.016  -0.000   9.064   0.000   0.000 -19.857  -0.000
  0.000   0.000  -0.000   0.000   9.010   0.000  -0.000 -19.773
 total augmentation occupancy for first ion, spin component:           1
  8.688  -3.922   0.000  -1.184   0.000   0.000  -0.220   0.000
 -3.922   1.887   0.000   0.720   0.000   0.000   0.133   0.000
  0.000   0.000   1.235   0.000   0.000   0.074   0.000   0.000
 -1.184   0.720   0.000   2.306   0.000   0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.234   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.248   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      0.4977: real time      0.5019
    FORLOC:  cpu time      0.0669: real time      0.0673
    FORNL :  cpu time      0.8772: real time      0.8832
    STRESS:  cpu time      3.9022: real time      3.9355
    FORCOR:  cpu time      0.3887: real time      0.3913
    FORHAR:  cpu time      0.1456: real time      0.1465
    MIXING:  cpu time      0.0237: real time      0.0239
    OFIELD:  cpu time      0.0003: real time      0.0006

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.44437

 E6    (eV) :    -1.0774
 E8    (eV) :    -0.3670
 % E8        : 25.41
    FORVDW:  cpu time      0.0753: real time      0.0759

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.64080    26.64080    26.64080
  Ewald   66860.91617 66883.69652-67244.54607    -0.00000     0.00000     0.00000
  Hartree 68185.91675 68193.16518-67023.21010    -0.00000    -0.00000    -0.00000
  E(xc)    -312.63851  -312.47519  -301.11921     0.00000    -0.00000     0.00000
  Local  ************************133538.96768     0.00000     0.00000     0.00000
  n-local  -109.97145  -110.29030  -153.69266    -0.10589    -0.00000    -0.00000
  augment     4.28299     4.33152     4.23157    -0.00000     0.00000     0.00000
  Kinetic  1397.53170  1398.85267  1158.70962     1.07485     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.87975    -1.81374    -1.43884    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20358     0.18938     4.54281     0.00000     0.00000     0.00000
  in kB      -0.30496     0.28369     6.80498     0.00000     0.00000     0.00000
  external pressure =        2.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1069.57
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 55.954201501     0.000000000  0.000000000  0.017871759

  length of vectors
     4.018630062  4.756604528 55.954201501     0.248841019  0.210234001  0.017871759


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.150E-14 0.915E-13 -.107E+04   0.573E-14 0.144E-14 0.107E+04   0.302E-25 0.279E-25 -.313E+01   -.435E-14 -.103E-13 -.146E-04
   0.419E-13 0.561E-12 0.711E+03   0.667E-14 -.324E-15 -.704E+03   0.379E-27 -.243E-26 -.521E+01   -.121E-13 0.124E-13 0.436E-02
   0.362E-13 0.236E-12 -.325E+03   0.630E-14 -.183E-14 0.330E+03   -.367E-26 -.726E-27 -.513E+01   -.167E-14 -.290E-14 0.903E-02
   -.430E-14 -.301E-13 -.613E+02   0.633E-14 0.275E-14 0.667E+02   -.904E-26 0.327E-26 -.516E+01   -.978E-14 0.150E-14 0.880E-02
   0.324E-14 0.346E-13 -.588E+03   0.552E-14 0.507E-16 0.594E+03   0.412E-26 -.501E-26 -.528E+01   -.358E-14 0.727E-15 0.929E-02
   -.571E-14 -.467E-13 0.468E+03   0.476E-14 -.507E-15 -.463E+03   0.854E-29 0.618E-26 -.494E+01   -.781E-14 0.111E-13 0.627E-02
   0.287E-13 -.188E-12 0.202E+03   0.332E-14 -.227E-14 -.197E+03   -.146E-25 -.174E-25 -.521E+01   0.337E-15 0.608E-14 0.792E-02
   0.418E-13 -.133E-13 -.860E+03   0.161E-14 -.170E-14 0.864E+03   0.123E-25 0.342E-26 -.378E+01   -.119E-14 -.163E-14 0.731E-02
   0.135E-16 0.598E-14 -.486E+02   -.467E-15 0.781E-16 0.541E+02   -.161E-26 0.224E-26 -.597E+01   -.139E-14 0.212E-14 0.223E-02
   0.460E-15 -.246E-13 0.833E+02   -.557E-15 0.125E-15 -.779E+02   -.156E-28 -.119E-26 -.596E+01   -.403E-15 0.896E-15 0.187E-02
   0.792E-14 0.299E-14 -.115E+03   0.866E-15 -.539E-16 0.120E+03   -.160E-26 -.709E-28 -.597E+01   -.330E-15 0.633E-15 0.227E-02
   0.304E-15 -.896E-14 -.180E+03   0.138E-15 -.188E-15 0.186E+03   0.658E-27 -.219E-26 -.597E+01   -.752E-15 0.526E-15 0.241E-02
   0.658E-14 0.239E-13 -.255E+03   -.630E-15 0.197E-15 0.260E+03   0.225E-27 -.522E-27 -.589E+01   0.103E-14 0.489E-15 0.115E-02
   0.953E-14 0.771E-13 0.148E+03   0.134E-14 0.271E-16 -.142E+03   0.202E-26 -.961E-28 -.601E+01   0.250E-15 -.260E-16 0.162E-02
   -.753E-15 0.239E-13 -.286E+03   -.596E-15 0.472E-16 0.292E+03   0.579E-26 0.542E-28 -.588E+01   -.495E-15 -.136E-14 -.106E-02
   0.515E-14 0.299E-14 0.173E+02   0.358E-15 -.620E-16 -.118E+02   0.457E-28 0.179E-26 -.597E+01   0.170E-14 0.155E-14 0.211E-02
   0.681E-13 -.723E-12 0.816E+02   -.244E-14 -.101E-14 -.121E+03   0.149E-26 -.123E-26 0.394E+02   0.120E-14 -.108E-14 0.112E-01
   0.734E-13 0.515E-12 0.741E+03   -.118E-14 -.245E-15 -.780E+03   -.232E-26 0.618E-25 0.392E+02   -.749E-14 -.298E-14 0.901E-02
   -.617E-14 -.206E-12 -.889E+03   -.593E-15 -.275E-16 0.850E+03   0.414E-26 0.206E-25 0.387E+02   -.118E-13 -.705E-14 0.730E-02
   -.375E-15 -.144E-12 0.411E+03   -.372E-14 0.317E-15 -.450E+03   0.880E-26 0.278E-25 0.394E+02   -.136E-13 -.102E-13 0.106E-01
   0.846E-13 0.307E-12 0.132E+04   0.794E-15 -.143E-14 -.137E+04   -.192E-25 -.592E-27 0.427E+02   -.344E-13 0.241E-13 -.737E-02
   -.304E-14 -.362E-12 0.108E+04   -.762E-15 0.197E-14 -.112E+04   -.168E-25 0.690E-25 0.403E+02   -.206E-13 0.840E-14 0.464E-02
   -.216E-14 0.482E-13 -.248E+03   -.232E-14 0.166E-14 0.209E+03   0.104E-25 0.478E-26 0.393E+02   -.759E-14 0.122E-13 0.115E-01
   0.637E-13 -.464E-12 -.579E+03   -.195E-14 0.229E-14 0.540E+03   0.452E-25 -.332E-25 0.397E+02   -.168E-13 0.661E-14 0.109E-01
 -----------------------------------------------------------------------------------------------
   0.447E-12 -.281E-12 -.233E+03   0.285E-13 0.130E-14 0.000E+00   0.570E-25 0.164E-24 0.233E+03   -.152E-12 0.518E-13 0.123E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     36.98489         0.000000     -0.000000      1.927915
      2.00932      2.37830     22.12311         0.000000     -0.000000      1.890499
      2.00932      2.37830     30.61556         0.000000      0.000000      0.272496
      0.00000      0.00000     28.49245         0.000000      0.000000      0.267733
      0.00000      0.00000     32.73867         0.000000      0.000000      0.256820
      0.00000      0.00000     24.24622         0.000000      0.000000      0.537799
      2.00932      2.37830     26.36933        -0.000000     -0.000000      0.241247
      2.00932      2.37830     34.86178        -0.000000      0.000000      0.521171
      0.00000      0.00000     29.58487         0.000000      0.000000     -0.475842
      0.00000      0.00000     25.33864         0.000000      0.000000     -0.477688
      2.00932      2.37830     31.70798        -0.000000      0.000000     -0.500345
      0.00000      0.00000     33.83109         0.000000      0.000000     -0.401704
      2.00932      2.37830     35.95420         0.000000      0.000000     -0.548447
      2.00932      2.37830     23.21553        -0.000000      0.000000     -0.372869
      0.00000      0.00000     38.07731         0.000000      0.000000     -0.594577
      2.00932      2.37830     27.46176         0.000000      0.000000     -0.479133
      2.00932      2.37830     29.45563        -0.000000     -0.000000      0.216069
      2.00932      2.37830     25.20941         0.000000      0.000000      0.196906
      0.00000      0.00000     35.82497        -0.000000      0.000000     -1.095927
      0.00000      0.00000     27.33252         0.000000      0.000000      0.216681
      2.00932      2.37830     20.96319        -0.000000      0.000000     -1.780871
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.269626
      0.00000      0.00000     31.57875         0.000000     -0.000000      0.193586
      2.00932      2.37830     33.70186        -0.000000      0.000000      0.258108
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.12221727 eV

  energy  without entropy=     -158.11687616  energy(sigma->0) =     -158.11954672
 


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


    POTLOK:  cpu time      0.3688: real time      0.3718


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


 writing wavefunctions
     LOOP+:  cpu time    208.8056: real time    210.5569
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   169203. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      34687. kBytes
   fftplans  :      26087. kBytes
   grid      :      45212. kBytes
   one-center:         18. kBytes
   wavefun   :      33199. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      233.907
                            User time (sec):      210.904
                          System time (sec):       23.003
                         Elapsed time (sec):      238.160
  
                   Maximum memory used (kb):      525408.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       197679
                          Major page faults:          455
                 Voluntary context switches:         2408
