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


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.661-  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  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 =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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      1.3492: real time      1.3561
 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      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.3460: real time      0.3503
    SETDIJ:  cpu time      0.0101: real time      0.0103
     EDDAV:  cpu time      5.4567: real time      5.4998
 BZINTS: Fermi energy:   -4.988326;   80.000000 electrons
         Band energy:-0.100734E+04;  BLOECHL correction:   -0.005837
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.4909: real time      0.4952
    MIXING:  cpu time      0.0185: real time      0.0187
    --------------------------------------------
      LOOP:  cpu time      6.3292: real time      6.3812

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1566771E+03  (-0.5082866E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3193392 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) = 0.21184E-01    rms(broyden)= 0.21184E-01
  rms(prec ) = 0.28267E-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 =         0.00000000
  eigenvalues    EBANDS =     -1007.33989592
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67709828 eV

  energy without entropy =     -156.67709828  energy(sigma->0) =     -156.67709828


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




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


    POTLOK:  cpu time      0.3504: real time      0.3531
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time      5.5800: real time      5.6286
 BZINTS: Fermi energy:   -5.080114;   80.000000 electrons
         Band energy:-0.100819E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.4846: real time      0.4877
    MIXING:  cpu time      0.0130: real time      0.0131
    --------------------------------------------
      LOOP:  cpu time      6.4340: real time      6.4884

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1976738E-01  ( 0.7352805E-03)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3346949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.975394 electrons x Angstroem
 Tr[quadrupol]      -379.507906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080480 eV
 added-field ion interaction         14.603425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86766E-01    rms(broyden)= 0.86765E-01
  rms(prec ) = 0.10530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1795
  0.1795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.16374568
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69351.17894498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.45964858
  PAW double counting   =      7185.46308203    -7202.00036319
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1008.19495012
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.69686566 eV

  energy without entropy =     -156.69686566  energy(sigma->0) =     -156.69686566


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




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


    POTLOK:  cpu time      0.3480: real time      0.3513
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      5.7314: real time      5.7762
 BZINTS: Fermi energy:   -5.003825;   80.000000 electrons
         Band energy:-0.100768E+04;  BLOECHL correction:   -0.002590
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.4879: real time      0.4920
    MIXING:  cpu time      0.0139: real time      0.0140
    --------------------------------------------
      LOOP:  cpu time      6.5894: real time      6.6417

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1851792E-01  (-0.3083549E-03)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3328374 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.979918 electrons x Angstroem
 Tr[quadrupol]      -379.524034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081228 eV
 added-field ion interaction         14.671152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67950E-01    rms(broyden)= 0.67950E-01
  rms(prec ) = 0.86011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3788
  0.3788  0.3788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.23072459
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69351.76934483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.48611226
  PAW double counting   =      7187.02411169    -7203.56415458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.67671320
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67834774 eV

  energy without entropy =     -156.67834774  energy(sigma->0) =     -156.67834774


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




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


    POTLOK:  cpu time      0.3440: real time      0.3464
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.8692: real time      5.9157
 BZINTS: Fermi energy:   -4.977676;   80.000000 electrons
         Band energy:-0.100735E+04;  BLOECHL correction:   -0.002813
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      0.4845: real time      0.4884
    MIXING:  cpu time      0.0131: real time      0.0132
    --------------------------------------------
      LOOP:  cpu time      6.7195: real time      6.7723

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3214066E-02  (-0.1587423E-03)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3118702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.983400 electrons x Angstroem
 Tr[quadrupol]      -379.538404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081807 eV
 added-field ion interaction         14.723287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93661E-01    rms(broyden)= 0.93660E-01
  rms(prec ) = 0.12473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2557
  0.3739  0.3739  0.0194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.28228087
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.16402184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50071291
  PAW double counting   =      7187.95490036    -7204.49598010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.35037034
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.68156180 eV

  energy without entropy =     -156.68156180  energy(sigma->0) =     -156.68156180


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




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


    POTLOK:  cpu time      0.3446: real time      0.3468
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.4544: real time      5.5069
 BZINTS: Fermi energy:   -4.978572;   80.000000 electrons
         Band energy:-0.100735E+04;  BLOECHL correction:   -0.003012
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4849: real time      0.4884
    MIXING:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      6.3068: real time      6.3652

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2205248E-03  (-0.9033084E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3118838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.983383 electrons x Angstroem
 Tr[quadrupol]      -379.538302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081804 eV
 added-field ion interaction         14.723030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92409E-01    rms(broyden)= 0.92409E-01
  rms(prec ) = 0.12382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3280
  0.5220  0.3200  0.3200  0.1501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.28202715
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.16331642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.50012174
  PAW double counting   =      7187.94633372    -7204.48746299
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.34996082
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.68134128 eV

  energy without entropy =     -156.68134128  energy(sigma->0) =     -156.68134128


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




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


    POTLOK:  cpu time      0.3438: real time      0.3461
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.6783: real time      5.7243
 BZINTS: Fermi energy:   -4.984012;   80.000000 electrons
         Band energy:-0.100740E+04;  BLOECHL correction:   -0.003995
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4833: real time      0.4875
    MIXING:  cpu time      0.0135: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time      6.5274: real time      6.5801

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2119477E-02  (-0.3680616E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3127626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982897 electrons x Angstroem
 Tr[quadrupol]      -379.536764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081723 eV
 added-field ion interaction         14.715763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86690E-01    rms(broyden)= 0.86690E-01
  rms(prec ) = 0.11658E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3647
  0.8525  0.3471  0.3471  0.1384  0.1384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27484136
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.10162963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49755173
  PAW double counting   =      7187.72931310    -7204.26978551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.40042920
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67922180 eV

  energy without entropy =     -156.67922180  energy(sigma->0) =     -156.67922180


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




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


    POTLOK:  cpu time      0.3448: real time      0.3471
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.5668: real time      5.6127
 BZINTS: Fermi energy:   -4.984275;   80.000000 electrons
         Band energy:-0.100739E+04;  BLOECHL correction:   -0.004158
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.4856: real time      0.4886
    MIXING:  cpu time      0.0145: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time      6.4202: real time      6.4715

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.3839662E-03  (-0.4641413E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3131749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982810 electrons x Angstroem
 Tr[quadrupol]      -379.537102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081709 eV
 added-field ion interaction         14.714462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85251E-01    rms(broyden)= 0.85251E-01
  rms(prec ) = 0.11422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6691
  2.1088  0.5866  0.5866  0.2048  0.2048  0.3230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27355469
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.11111907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49775446
  PAW double counting   =      7187.69364015    -7204.23396379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.38962061
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67883784 eV

  energy without entropy =     -156.67883784  energy(sigma->0) =     -156.67883784


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




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


    POTLOK:  cpu time      0.3446: real time      0.3471
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.9230: real time      5.9698
 BZINTS: Fermi energy:   -4.986510;   80.000000 electrons
         Band energy:-0.100723E+04;  BLOECHL correction:   -0.005326
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4842: real time      0.4886
    MIXING:  cpu time      0.0138: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time      6.7738: real time      6.8276

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1710475E-02  (-0.4870807E-04)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3264805 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982492 electrons x Angstroem
 Tr[quadrupol]      -379.541915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081656 eV
 added-field ion interaction         14.709698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57744E-01    rms(broyden)= 0.57743E-01
  rms(prec ) = 0.58861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5786
  1.7070  0.6763  0.6763  0.2061  0.2061  0.2890  0.2890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26884287
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.26444173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49990911
  PAW double counting   =      7187.84117092    -7204.38200839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.23151648
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67712736 eV

  energy without entropy =     -156.67712736  energy(sigma->0) =     -156.67712736


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




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


    POTLOK:  cpu time      0.3452: real time      0.3483
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.6104: real time      5.6575
 BZINTS: Fermi energy:   -4.987713;   80.000000 electrons
         Band energy:-0.100721E+04;  BLOECHL correction:   -0.004773
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.4875: real time      0.4910
    MIXING:  cpu time      0.0146: real time      0.0147
    --------------------------------------------
      LOOP:  cpu time      6.4658: real time      6.5194

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.9759065E-03  (-0.9187075E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3275136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982524 electrons x Angstroem
 Tr[quadrupol]      -379.542598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081661 eV
 added-field ion interaction         14.710175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30603E-01    rms(broyden)= 0.30603E-01
  rms(prec ) = 0.39188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  1.9528  0.6301  0.6301  0.2058  0.2058  0.4113  0.3363  0.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26931515
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.28370402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49866945
  PAW double counting   =      7187.93016949    -7204.47139939
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.21011848
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67615145 eV

  energy without entropy =     -156.67615145  energy(sigma->0) =     -156.67615145


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




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


    POTLOK:  cpu time      0.3430: real time      0.3463
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.3991: real time      5.4440
 BZINTS: Fermi energy:   -4.986322;   80.000000 electrons
         Band energy:-0.100717E+04;  BLOECHL correction:   -0.005503
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.4807: real time      0.4856
    MIXING:  cpu time      0.0137: real time      0.0138
    --------------------------------------------
      LOOP:  cpu time      6.2447: real time      6.2979

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1205694E-02  (-0.3440225E-04)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3255962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982960 electrons x Angstroem
 Tr[quadrupol]      -379.546405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081733 eV
 added-field ion interaction         14.716697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55965E-01    rms(broyden)= 0.55964E-01
  rms(prec ) = 0.57701E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4880
  0.7082  0.7082  0.7177  0.7177  0.4958  0.2059  0.2059  0.3164  0.3164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27576474
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.33490598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49879335
  PAW double counting   =      7187.89013338    -7204.43054997
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.16750902
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67735715 eV

  energy without entropy =     -156.67735715  energy(sigma->0) =     -156.67735715


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




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


    POTLOK:  cpu time      0.3439: real time      0.3469
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.3677: real time      5.4097
 BZINTS: Fermi energy:   -4.986987;   80.000000 electrons
         Band energy:-0.100726E+04;  BLOECHL correction:   -0.005911
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.4837: real time      0.4874
    MIXING:  cpu time      0.0173: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time      6.2209: real time      6.2697

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1311625E-03  (-0.8047622E-04)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3179927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982709 electrons x Angstroem
 Tr[quadrupol]      -379.541924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081692 eV
 added-field ion interaction         14.712948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27578E-01    rms(broyden)= 0.27575E-01
  rms(prec ) = 0.38172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4776
  1.0782  0.7094  0.7094  0.3687  0.6079  0.2063  0.2063  0.3315  0.2790  0.2790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27205764
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.23945954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49744534
  PAW double counting   =      7187.87298087    -7204.41389796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.25726868
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67722599 eV

  energy without entropy =     -156.67722599  energy(sigma->0) =     -156.67722599


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




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


    POTLOK:  cpu time      0.3481: real time      0.3506
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.2513: real time      5.2976
 BZINTS: Fermi energy:   -4.987351;   80.000000 electrons
         Band energy:-0.100725E+04;  BLOECHL correction:   -0.004837
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4876: real time      0.4914
    MIXING:  cpu time      0.0176: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      6.1127: real time      6.1655

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1150413E-02  (-0.1414898E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3273820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982481 electrons x Angstroem
 Tr[quadrupol]      -379.540930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081654 eV
 added-field ion interaction         14.709527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27564E-01    rms(broyden)= 0.27563E-01
  rms(prec ) = 0.35744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  1.1981  1.0355  0.6982  0.6982  0.7815  0.3295  0.2062  0.2062  0.2938  0.2938
  0.3244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26867416
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.24242710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49758056
  PAW double counting   =      7187.92085862    -7204.46225297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.24942518
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67607557 eV

  energy without entropy =     -156.67607557  energy(sigma->0) =     -156.67607557


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




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


    POTLOK:  cpu time      0.3474: real time      0.3500
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      4.8803: real time      4.9194
 BZINTS: Fermi energy:   -4.988612;   80.000000 electrons
         Band energy:-0.100728E+04;  BLOECHL correction:   -0.004908
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4838: real time      0.4879
    MIXING:  cpu time      0.0161: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time      5.7360: real time      5.7820

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1634336E-03  (-0.3749547E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3277150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982441 electrons x Angstroem
 Tr[quadrupol]      -379.539414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081647 eV
 added-field ion interaction         14.708934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30187E-01    rms(broyden)= 0.30187E-01
  rms(prec ) = 0.38783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  1.1459  0.7129  0.7129  0.9544  0.8716  0.3378  0.2062  0.2062  0.3546  0.3546
  0.3055  0.3055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26808791
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.21034520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49691934
  PAW double counting   =      7187.84996390    -7204.39113111
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.28065018
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67623901 eV

  energy without entropy =     -156.67623901  energy(sigma->0) =     -156.67623901


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




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


    POTLOK:  cpu time      0.3445: real time      0.3472
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.9498: real time      4.9901
 BZINTS: Fermi energy:   -4.988331;   80.000000 electrons
         Band energy:-0.100730E+04;  BLOECHL correction:   -0.004981
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.4814: real time      0.4854
    MIXING:  cpu time      0.0148: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      5.7987: real time      5.8457

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.2248091E-04  (-0.9407128E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3274759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982492 electrons x Angstroem
 Tr[quadrupol]      -379.538591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081656 eV
 added-field ion interaction         14.709698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28013E-01    rms(broyden)= 0.28013E-01
  rms(prec ) = 0.36074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  1.0972  0.7383  0.7383  0.7904  0.7904  0.3423  0.5297  0.5297  0.2062  0.2062
  0.3318  0.3030  0.3030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26884303
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.19453994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49667656
  PAW double counting   =      7187.84186300    -7204.38302366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.29695186
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67621652 eV

  energy without entropy =     -156.67621652  energy(sigma->0) =     -156.67621652


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




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


    POTLOK:  cpu time      0.3461: real time      0.3485
    SETDIJ:  cpu time      0.0022: real time      0.0023
     EDDAV:  cpu time      4.5477: real time      4.5860
 BZINTS: Fermi energy:   -4.988532;   80.000000 electrons
         Band energy:-0.100732E+04;  BLOECHL correction:   -0.004987
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4844: real time      0.4876
    MIXING:  cpu time      0.0169: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time      5.4033: real time      5.4473

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.5708906E-05  (-0.1822486E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3274799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982482 electrons x Angstroem
 Tr[quadrupol]      -379.537697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081654 eV
 added-field ion interaction         14.709551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27794E-01    rms(broyden)= 0.27794E-01
  rms(prec ) = 0.35831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  1.0697  1.0399  1.0399  1.0238  0.6936  0.6936  0.3436  0.6309  0.5799  0.2062
  0.2062  0.3623  0.3031  0.3031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26869807
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.17587901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49641810
  PAW double counting   =      7187.81624803    -7204.35736580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.31524655
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67621082 eV

  energy without entropy =     -156.67621082  energy(sigma->0) =     -156.67621082


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




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


    POTLOK:  cpu time      0.3453: real time      0.3483
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      4.3440: real time      4.3820
 BZINTS: Fermi energy:   -4.988833;   80.000000 electrons
         Band energy:-0.100734E+04;  BLOECHL correction:   -0.004983
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      0.4826: real time      0.4864
    MIXING:  cpu time      0.0159: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      5.1960: real time      5.2409

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1682982E-04  ( 0.7764480E-08)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3274626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982483 electrons x Angstroem
 Tr[quadrupol]      -379.536420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081654 eV
 added-field ion interaction         14.709557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27455E-01    rms(broyden)= 0.27455E-01
  rms(prec ) = 0.35449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  1.0513  1.3973  1.3973  1.0529  0.7032  0.7032  0.3439  0.6304  0.6304  0.6102
  0.2062  0.2062  0.3538  0.3038  0.3038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26870370
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.15050674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49617534
  PAW double counting   =      7187.79953655    -7204.34058131
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.34043786
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67619399 eV

  energy without entropy =     -156.67619399  energy(sigma->0) =     -156.67619399


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




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


    POTLOK:  cpu time      0.3441: real time      0.3472
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.8424: real time      4.8840
 BZINTS: Fermi energy:   -4.988952;   80.000000 electrons
         Band energy:-0.100737E+04;  BLOECHL correction:   -0.005004
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4864: real time      0.4894
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time      5.6989: real time      5.7466

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3325605E-04  ( 0.1992575E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3196505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982531 electrons x Angstroem
 Tr[quadrupol]      -379.534972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081662 eV
 added-field ion interaction         14.710280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24463E-01    rms(broyden)= 0.24461E-01
  rms(prec ) = 0.30838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  1.0567  1.2395  1.2395  0.6995  0.6995  0.7978  0.7686  0.7686  0.3438  0.5014
  0.2062  0.2062  0.3037  0.3037  0.3449  0.2869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26941867
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.12534751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49620223
  PAW double counting   =      7187.80875010    -7204.34976718
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.36639990
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67622724 eV

  energy without entropy =     -156.67622724  energy(sigma->0) =     -156.67622724


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




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


    POTLOK:  cpu time      0.3455: real time      0.3484
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      4.8341: real time      4.8834
 BZINTS: Fermi energy:   -4.988884;   80.000000 electrons
         Band energy:-0.100731E+04;  BLOECHL correction:   -0.005862
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.4811: real time      0.4846
    MIXING:  cpu time      0.0170: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time      5.6862: real time      5.7420

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8938235E-03  ( 0.1252906E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3270408 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982667 electrons x Angstroem
 Tr[quadrupol]      -379.537232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081685 eV
 added-field ion interaction         14.712322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35809E-01    rms(broyden)= 0.35807E-01
  rms(prec ) = 0.42102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  1.0534  1.3090  1.3090  1.2698  0.9574  0.9574  0.7035  0.7035  0.3439  0.5811
  0.5811  0.2062  0.2062  0.3037  0.3037  0.3472  0.3472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27143809
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.18515633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49666370
  PAW double counting   =      7187.79922031    -7204.34022212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.30998106
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67712107 eV

  energy without entropy =     -156.67712107  energy(sigma->0) =     -156.67712107


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




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


    POTLOK:  cpu time      0.3447: real time      0.3476
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.8345: real time      4.8739
 BZINTS: Fermi energy:   -4.988529;   80.000000 electrons
         Band energy:-0.100736E+04;  BLOECHL correction:   -0.004861
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      0.4831: real time      0.4870
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      5.6878: real time      5.7342

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.9479093E-03  ( 0.3467651E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3195577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982531 electrons x Angstroem
 Tr[quadrupol]      -379.534280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081662 eV
 added-field ion interaction         14.710280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25881E-01    rms(broyden)= 0.25879E-01
  rms(prec ) = 0.32082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  1.0534  1.3060  1.3060  1.2765  0.9614  0.9614  0.7037  0.7037  0.3439  0.5775
  0.5775  0.2062  0.2062  0.3037  0.3037  0.3507  0.3507  0.0633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26941896
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.13292564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49640100
  PAW double counting   =      7187.83273563    -7204.37399748
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.35872195
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67617316 eV

  energy without entropy =     -156.67617316  energy(sigma->0) =     -156.67617316


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




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


    POTLOK:  cpu time      0.3453: real time      0.3480
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.5910: real time      4.6299
 BZINTS: Fermi energy:   -4.988538;   80.000000 electrons
         Band energy:-0.100732E+04;  BLOECHL correction:   -0.004847
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4814: real time      0.4849
    MIXING:  cpu time      0.0166: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time      5.4423: real time      5.4875

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.1307146E-03  ( 0.1556197E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3275443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982537 electrons x Angstroem
 Tr[quadrupol]      -379.535674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081663 eV
 added-field ion interaction         14.710375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27336E-01    rms(broyden)= 0.27335E-01
  rms(prec ) = 0.35721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7106
  1.0534  1.3341  1.3341  1.4806  1.0893  1.0893  0.7051  0.7051  0.3439  0.7520
  0.7520  0.6984  0.2062  0.2062  0.3037  0.3037  0.4084  0.3703  0.3650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.26951305
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.17069441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49631784
  PAW double counting   =      7187.80256317    -7204.34378565
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.32087277
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67604244 eV

  energy without entropy =     -156.67604244  energy(sigma->0) =     -156.67604244


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




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


    POTLOK:  cpu time      0.3454: real time      0.3481
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.4447: real time      4.4808
 BZINTS: Fermi energy:   -4.988960;   80.000000 electrons
         Band energy:-0.100735E+04;  BLOECHL correction:   -0.004919
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.4853: real time      0.4890
    MIXING:  cpu time      0.0179: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time      5.3015: real time      5.3444

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.5317008E-04  (-0.3044483E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3274462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982606 electrons x Angstroem
 Tr[quadrupol]      -379.534149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081675 eV
 added-field ion interaction         14.711396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26820E-01    rms(broyden)= 0.26820E-01
  rms(prec ) = 0.34931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  1.6912  1.6912  1.0520  1.2148  1.2148  1.1164  0.7052  0.7052  0.8311  0.8311
  0.3439  0.6902  0.6902  0.2062  0.2062  0.3038  0.3038  0.3588  0.3751  0.3751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27052272
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.14621636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49621906
  PAW double counting   =      7187.79895772    -7204.34004260
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.34645248
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67609561 eV

  energy without entropy =     -156.67609561  energy(sigma->0) =     -156.67609561


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




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


    POTLOK:  cpu time      0.3466: real time      0.3503
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.3779: real time      4.4187
 BZINTS: Fermi energy:   -4.989294;   80.000000 electrons
         Band energy:-0.100737E+04;  BLOECHL correction:   -0.004995
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4813: real time      0.4859
    MIXING:  cpu time      0.0173: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time      5.2314: real time      5.2806

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1349117E-03  ( 0.1771157E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3196437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982691 electrons x Angstroem
 Tr[quadrupol]      -379.532705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081689 eV
 added-field ion interaction         14.712681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24539E-01    rms(broyden)= 0.24537E-01
  rms(prec ) = 0.30834E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  1.0524  1.5993  1.5993  1.2328  1.2328  0.7047  0.7047  1.0259  1.0259  1.0287
  1.0287  0.3439  0.7353  0.7353  0.2062  0.2062  0.3038  0.3038  0.3580  0.3752
  0.3752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27179313
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.12270101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49629551
  PAW double counting   =      7187.80210858    -7204.34310159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.37154148
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67623052 eV

  energy without entropy =     -156.67623052  energy(sigma->0) =     -156.67623052


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




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


    POTLOK:  cpu time      0.3481: real time      0.3517
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.4282: real time      4.4647
 BZINTS: Fermi energy:   -4.989066;   80.000000 electrons
         Band energy:-0.100735E+04;  BLOECHL correction:   -0.005022
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4842: real time      0.4874
    MIXING:  cpu time      0.0197: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time      5.2884: real time      5.3321

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.8700627E-05  (-0.1977791E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3196423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982758 electrons x Angstroem
 Tr[quadrupol]      -379.533376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081700 eV
 added-field ion interaction         14.713684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24048E-01    rms(broyden)= 0.24048E-01
  rms(prec ) = 0.30333E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7359
  1.0524  1.5926  1.5926  1.2335  1.2335  0.7046  0.7046  1.0197  1.0197  1.0385
  1.0385  0.3439  0.7329  0.7329  0.2062  0.2062  0.3038  0.3038  0.3579  0.3747
  0.3747  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27278513
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.14804227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49658071
  PAW double counting   =      7187.80601754    -7204.34706811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.34742857
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67623922 eV

  energy without entropy =     -156.67623922  energy(sigma->0) =     -156.67623922


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




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


    POTLOK:  cpu time      0.3441: real time      0.3481
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.1410: real time      4.1756
 BZINTS: Fermi energy:   -4.989064;   80.000000 electrons
         Band energy:-0.100735E+04;  BLOECHL correction:   -0.005027
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4866: real time      0.4896
    MIXING:  cpu time      0.0194: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time      4.9993: real time      5.0409

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.2347626E-04  (-0.8378649E-08)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3196388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982773 electrons x Angstroem
 Tr[quadrupol]      -379.533216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081702 eV
 added-field ion interaction         14.713898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23947E-01    rms(broyden)= 0.23947E-01
  rms(prec ) = 0.30242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7326
  1.0526  1.5233  1.5233  1.2456  1.2456  1.2321  0.7043  0.7043  0.9675  0.9675
  0.9422  0.3439  0.7512  0.7512  0.2062  0.2062  0.3038  0.3038  0.3584  0.3774
  0.3774  0.3814  0.3814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27299692
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.14915861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49656684
  PAW double counting   =      7187.80240468    -7204.34344723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.34649469
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67621575 eV

  energy without entropy =     -156.67621575  energy(sigma->0) =     -156.67621575


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




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


    POTLOK:  cpu time      0.3436: real time      0.3500
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.3852: real time      4.4213
 BZINTS: Fermi energy:   -4.989287;   80.000000 electrons
         Band energy:-0.100735E+04;  BLOECHL correction:   -0.005038
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4843: real time      0.4889
    MIXING:  cpu time      0.0193: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time      5.2408: real time      5.2883

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1728799E-04  ( 0.2885871E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3273733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982777 electrons x Angstroem
 Tr[quadrupol]      -379.532864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081703 eV
 added-field ion interaction         14.713965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27204E-01    rms(broyden)= 0.27203E-01
  rms(prec ) = 0.35023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  1.8056  1.8056  1.7210  1.0526  1.2207  1.2207  0.7752  0.7752  0.7071  0.7071
  0.3439  0.8677  0.8677  0.7695  0.6801  0.6801  0.2062  0.2062  0.3038  0.3038
  0.4954  0.3594  0.3853  0.3853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27306262
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.14731486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49645997
  PAW double counting   =      7187.78977677    -7204.33080185
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.34833202
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67623304 eV

  energy without entropy =     -156.67623304  energy(sigma->0) =     -156.67623304


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




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


    POTLOK:  cpu time      0.3449: real time      0.3488
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.7359: real time      4.7790
 BZINTS: Fermi energy:   -4.989384;   80.000000 electrons
         Band energy:-0.100737E+04;  BLOECHL correction:   -0.005032
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.4820: real time      0.4851
    MIXING:  cpu time      0.0192: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time      5.5896: real time      5.6398

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3671505E-04  (-0.1058861E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3196517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982779 electrons x Angstroem
 Tr[quadrupol]      -379.531929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081703 eV
 added-field ion interaction         14.713999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24069E-01    rms(broyden)= 0.24068E-01
  rms(prec ) = 0.30403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8251
  2.0978  2.0978  1.7385  1.0527  1.2984  1.2984  0.9567  0.9567  0.3439  0.7050
  0.7050  0.9733  0.9733  0.7778  0.7098  0.7098  0.2062  0.2062  0.5439  0.5439
  0.3038  0.3038  0.3591  0.3827  0.3827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27309684
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.12451484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49638099
  PAW double counting   =      7187.80547998    -7204.34648866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.37114040
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67626975 eV

  energy without entropy =     -156.67626975  energy(sigma->0) =     -156.67626975


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




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


    POTLOK:  cpu time      0.3455: real time      0.3481
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      4.3759: real time      4.4156
 BZINTS: Fermi energy:   -4.989358;   80.000000 electrons
         Band energy:-0.100736E+04;  BLOECHL correction:   -0.005058
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4867: real time      0.4898
    MIXING:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      5.2361: real time      5.2816

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1761763E-04  ( 0.5923170E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3273436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982824 electrons x Angstroem
 Tr[quadrupol]      -379.532048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081711 eV
 added-field ion interaction         14.714668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27089E-01    rms(broyden)= 0.27088E-01
  rms(prec ) = 0.34816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8193
  1.8843  1.8843  1.0527  1.3203  1.3203  1.6353  1.6353  0.9212  0.9212  0.7046
  0.7046  0.3439  0.7505  0.7505  0.7439  0.7439  0.6431  0.6431  0.2062  0.2062
  0.5552  0.3038  0.3038  0.3592  0.3828  0.3828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27375819
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.14033076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49640527
  PAW double counting   =      7187.79382050    -7204.33484903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.35597263
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67625213 eV

  energy without entropy =     -156.67625213  energy(sigma->0) =     -156.67625213


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




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


    POTLOK:  cpu time      0.3457: real time      0.3482
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.2310: real time      4.2657
 BZINTS: Fermi energy:   -4.989435;   80.000000 electrons
         Band energy:-0.100737E+04;  BLOECHL correction:   -0.005070
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4837: real time      0.4899
    MIXING:  cpu time      0.0216: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time      5.0901: real time      5.1339

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.6230443E-05  (-0.1864350E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3196624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982841 electrons x Angstroem
 Tr[quadrupol]      -379.531111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081714 eV
 added-field ion interaction         14.714925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23598E-01    rms(broyden)= 0.23596E-01
  rms(prec ) = 0.29959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  1.8088  1.8088  1.0527  1.3308  1.3308  1.5923  1.5923  0.3439  0.9234  0.9234
  0.7037  0.7037  0.7646  0.7646  0.7958  0.7958  0.6429  0.6429  0.2062  0.2062
  0.3038  0.3038  0.5113  0.5113  0.3591  0.3817  0.3817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27401207
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.12356321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49634010
  PAW double counting   =      7187.79989579    -7204.34089088
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.37296857
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67625836 eV

  energy without entropy =     -156.67625836  energy(sigma->0) =     -156.67625836


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




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


    POTLOK:  cpu time      0.3560: real time      0.3591
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.4780: real time      4.5138
 BZINTS: Fermi energy:   -4.989754;   80.000000 electrons
         Band energy:-0.100736E+04;  BLOECHL correction:   -0.005829
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.4846: real time      0.4883
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time      5.3492: real time      5.3919

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.8155283E-03  (-0.1824338E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3271617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982876 electrons x Angstroem
 Tr[quadrupol]      -379.531037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081719 eV
 added-field ion interaction         14.715441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34612E-01    rms(broyden)= 0.34611E-01
  rms(prec ) = 0.41427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  1.7390  1.7390  1.0527  1.3296  1.3296  1.5792  1.5792  0.9682  0.9682  0.3439
  0.7036  0.7036  0.7350  0.7350  0.7917  0.7917  0.6357  0.6357  0.2062  0.2062
  0.5489  0.3038  0.3038  0.4532  0.3818  0.3818  0.3592  0.0786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27452296
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.13490866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49635267
  PAW double counting   =      7187.78576209    -7204.32676256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.36295673
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67707389 eV

  energy without entropy =     -156.67707389  energy(sigma->0) =     -156.67707389


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




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


    POTLOK:  cpu time      0.3460: real time      0.3482
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.8400: real time      4.8801
 BZINTS: Fermi energy:   -4.988704;   80.000000 electrons
         Band energy:-0.100737E+04;  BLOECHL correction:   -0.004867
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4784: real time      0.4832
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      5.6953: real time      5.7427

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1018563E-02  ( 0.1480767E-05)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3195420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982726 electrons x Angstroem
 Tr[quadrupol]      -379.530557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081695 eV
 added-field ion interaction         14.713202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25731E-01    rms(broyden)= 0.25730E-01
  rms(prec ) = 0.31936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1837  2.1837  1.0527  1.3457  1.3457  1.7702  1.1077  1.1077  0.3439  0.7053
  0.7053  0.6279  0.6279  1.0141  0.8581  0.8581  0.6633  0.6633  0.2062  0.2062
  0.5969  0.5969  0.3038  0.3038  0.4561  0.4561  0.3590  0.3797  0.3797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27230824
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.12016951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49633337
  PAW double counting   =      7187.81876615    -7204.35996081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.37424912
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67605533 eV

  energy without entropy =     -156.67605533  energy(sigma->0) =     -156.67605533


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




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


    POTLOK:  cpu time      0.3463: real time      0.3489
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.9423: real time      4.9879
 BZINTS: Fermi energy:   -4.990185;   80.000000 electrons
         Band energy:-0.100739E+04;  BLOECHL correction:   -0.004938
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.4833: real time      0.4868
    MIXING:  cpu time      0.0217: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time      5.8019: real time      5.8541

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1457306E-03  ( 0.2950652E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3276020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.982896 electrons x Angstroem
 Tr[quadrupol]      -379.528119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081723 eV
 added-field ion interaction         14.715745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28768E-01    rms(broyden)= 0.28767E-01
  rms(prec ) = 0.37106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1975  2.1975  1.8540  1.0527  1.3595  1.3595  1.1007  1.1007  0.3439  0.7062
  0.7062  0.7150  0.7150  0.9584  0.9584  0.7993  0.6957  0.6957  0.6194  0.6194
  0.2062  0.2062  0.3038  0.3038  0.3759  0.3759  0.3816  0.3816  0.3607  0.3607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27482362
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.10466884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49627455
  PAW double counting   =      7187.78302079    -7204.32395756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.39260996
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67620106 eV

  energy without entropy =     -156.67620106  energy(sigma->0) =     -156.67620106


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




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


    POTLOK:  cpu time      0.3463: real time      0.3486
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.4823: real time      4.5192
 BZINTS: Fermi energy:   -4.989984;   80.000000 electrons
         Band energy:-0.100740E+04;  BLOECHL correction:   -0.005042
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.4809: real time      0.4849
    MIXING:  cpu time      0.0216: real time      0.0218
    --------------------------------------------
      LOOP:  cpu time      5.3391: real time      5.3825

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.4002973E-04  (-0.2883238E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3273257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.983007 electrons x Angstroem
 Tr[quadrupol]      -379.527223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081741 eV
 added-field ion interaction         14.717409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27017E-01    rms(broyden)= 0.27017E-01
  rms(prec ) = 0.34713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.2949  2.2949  1.8851  1.0527  1.3773  1.3773  1.1126  1.1126  0.7798  0.7798
  0.3439  0.7065  0.7065  0.9481  0.9481  0.7043  0.7043  0.7896  0.6082  0.6082
  0.2062  0.2062  0.4067  0.4067  0.3038  0.3038  0.4321  0.4321  0.3590  0.3792
  0.3792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27646912
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.09595344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49636664
  PAW double counting   =      7187.79767494    -7204.33860344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.40311125
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67624109 eV

  energy without entropy =     -156.67624109  energy(sigma->0) =     -156.67624109


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.3494: real time      0.3522
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.3419: real time      4.3785
 BZINTS: Fermi energy:   -4.989899;   80.000000 electrons
         Band energy:-0.100741E+04;  BLOECHL correction:   -0.005059
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.4868: real time      0.4899
    MIXING:  cpu time      0.0243: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time      5.2108: real time      5.2537

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2494173E-04  (-0.2302147E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3196457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.983028 electrons x Angstroem
 Tr[quadrupol]      -379.526996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081745 eV
 added-field ion interaction         14.717724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23764E-01    rms(broyden)= 0.23763E-01
  rms(prec ) = 0.30207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8780
  2.6602  2.6602  1.9637  1.0527  1.4762  1.4762  1.3427  1.3427  1.1887  0.3439
  0.9322  0.9322  0.7046  0.7046  0.6907  0.6907  0.8244  0.8244  0.6538  0.6538
  0.7064  0.7064  0.2062  0.2062  0.4838  0.4838  0.3038  0.3038  0.4592  0.3590
  0.3801  0.3801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27678006
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.09165679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49636663
  PAW double counting   =      7187.80561076    -7204.34656977
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.40771326
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67626603 eV

  energy without entropy =     -156.67626603  energy(sigma->0) =     -156.67626603


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.3466: real time      0.3496
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      4.5369: real time      4.5763
 BZINTS: Fermi energy:   -4.989960;   80.000000 electrons
         Band energy:-0.100739E+04;  BLOECHL correction:   -0.005090
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      0.4821: real time      0.4858
    MIXING:  cpu time      0.0231: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time      5.3967: real time      5.4433

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.4390165E-04  (-0.9224293E-07)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3273835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.983053 electrons x Angstroem
 Tr[quadrupol]      -379.527285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081749 eV
 added-field ion interaction         14.718103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27730E-01    rms(broyden)= 0.27729E-01
  rms(prec ) = 0.35472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8762
  2.6958  2.6958  1.9422  1.0527  1.3380  1.3380  1.4027  1.4027  1.2865  1.1275
  1.1275  0.3439  0.7069  0.7069  0.6873  0.6873  0.8243  0.8243  0.6897  0.6897
  0.6361  0.6361  0.2062  0.2062  0.5008  0.5008  0.3038  0.3038  0.4659  0.4659
  0.3590  0.3800  0.3800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27715493
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.10794169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49637997
  PAW double counting   =      7187.79588784    -7204.33689498
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.39181232
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67630993 eV

  energy without entropy =     -156.67630993  energy(sigma->0) =     -156.67630993


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.3463: real time      0.3490
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.1683: real time      4.2036
 BZINTS: Fermi energy:   -4.989925;   80.000000 electrons
         Band energy:-0.100740E+04;  BLOECHL correction:   -0.005116
       DOS:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      4.5227: real time      4.5607

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.3867317E-06  (-0.2135053E-06)
 number of electron      80.0000002 magnetization 
 augmentation part        2.3273835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.983089 electrons x Angstroem
 Tr[quadrupol]      -379.526440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081755 eV
 added-field ion interaction         14.718630 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.27767613
  Ewald energy   TEWEN  =     66500.07079088
  -Hartree energ DENC   =    -69352.09563485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.49629432
  PAW double counting   =      7187.80110438    -7204.34210268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1007.40456318
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.67630955 eV

  energy without entropy =     -156.67630955  energy(sigma->0) =     -156.67630955


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




 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 -63.3784       2 -56.7718       3 -60.4104       4 -59.3229       5 -61.4530
       6 -57.0867       7 -58.2621       8 -62.7867       9 -43.5198      10 -41.3249
      11 -44.6163      12 -45.6111      13 -47.0517      14 -40.6018      15 -47.6617
      16 -42.4537      17 -73.9868      18 -71.8456      19 -76.8534      20 -72.9023
      21 -70.3263      22 -70.6980      23 -75.0400      24 -76.2483
 
 
 
 E-fermi :  -4.9899     XC(G=0):  -2.5661     alpha+bet : -1.4231

 Fermi energy:        -4.9899248145

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0752      2.00000
      2     -25.3858      2.00000
      3     -24.1899      2.00000
      4     -23.1337      2.00000
      5     -22.0502      2.00000
      6     -20.9867      2.00000
      7     -19.8310      2.00000
      8     -19.4359      2.00000
      9     -17.8861      2.00000
     10     -17.2701      2.00000
     11     -16.0857      2.00000
     12     -15.0824      2.00000
     13     -13.9921      2.00000
     14     -12.9307      2.00000
     15     -12.2892      2.00000
     16     -12.1988      2.00000
     17     -11.9234      2.00000
     18     -11.7758      2.00000
     19     -11.5333      2.00000
     20     -11.2979      2.00000
     21     -11.1368      2.00000
     22     -11.0753      2.00000
     23     -10.3143      2.00000
     24     -10.1752      2.00000
     25      -9.9750      2.00000
     26      -9.2659      2.00000
     27      -9.1038      2.00000
     28      -8.9128      2.00000
     29      -8.1730      2.00000
     30      -8.0242      2.00000
     31      -7.8308      2.00000
     32      -7.1622      2.00000
     33      -6.9512      2.00000
     34      -6.7641      2.00000
     35      -5.8254      2.00000
     36      -5.8081      2.00000
     37      -5.6118      2.00000
     38      -5.0907      2.00000
     39      -5.0134      2.00000
     40      -4.9799      0.79248
     41      -4.9688      0.00000
     42      -4.1117      0.00000
     43      -3.6936      0.00000
     44      -3.6739      0.00000
     45      -3.3566      0.00000
     46      -3.1371      0.00000
     47      -2.9918      0.00000
     48      -2.8809      0.00000
     49      -2.3926      0.00000
     50      -1.9262      0.00000
     51      -1.6655      0.00000
     52      -1.6015      0.00000
     53      -0.9520      0.00000
     54      -0.8519      0.00000
     55      -0.6088      0.00000
     56      -0.5163      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0637      2.00000
      2     -25.3779      2.00000
      3     -24.1806      2.00000
      4     -23.1247      2.00000
      5     -22.0411      2.00000
      6     -20.9777      2.00000
      7     -19.8202      2.00000
      8     -19.4315      2.00000
      9     -17.8636      2.00000
     10     -17.2577      2.00000
     11     -16.0743      2.00000
     12     -15.0719      2.00000
     13     -13.9817      2.00000
     14     -12.9203      2.00000
     15     -12.3001      2.00000
     16     -12.1362      2.00000
     17     -12.0441      2.00000
     18     -11.7654      2.00000
     19     -11.5392      2.00000
     20     -11.2932      2.00000
     21     -11.2364      2.00000
     22     -11.0653      2.00000
     23     -10.3235      2.00000
     24     -10.1558      2.00000
     25     -10.0776      2.00000
     26      -9.2753      2.00000
     27      -9.0882      2.00000
     28      -9.0143      2.00000
     29      -8.1827      2.00000
     30      -8.0077      2.00000
     31      -7.9324      2.00000
     32      -7.1730      2.00000
     33      -6.9372      2.00000
     34      -6.8661      2.00000
     35      -5.8704      2.00000
     36      -5.7977      2.00000
     37      -5.7049      2.00000
     38      -5.0924      2.00000
     39      -5.0425      2.00000
     40      -5.0184      2.12650
     41      -4.8619     -0.04688
     42      -4.0736      0.00000
     43      -4.0488      0.00000
     44      -3.3829      0.00000
     45      -3.1841      0.00000
     46      -3.1049      0.00000
     47      -2.7948      0.00000
     48      -2.6066      0.00000
     49      -2.1106      0.00000
     50      -2.0300      0.00000
     51      -1.9678      0.00000
     52      -1.2502      0.00000
     53      -1.0655      0.00000
     54      -0.9031      0.00000
     55      -0.5590      0.00000
     56      -0.1529      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0449      2.00000
      2     -25.3650      2.00000
      3     -24.1656      2.00000
      4     -23.1101      2.00000
      5     -22.0264      2.00000
      6     -20.9632      2.00000
      7     -19.8026      2.00000
      8     -19.4245      2.00000
      9     -17.8264      2.00000
     10     -17.2377      2.00000
     11     -16.0564      2.00000
     12     -15.0555      2.00000
     13     -13.9655      2.00000
     14     -12.9042      2.00000
     15     -12.3290      2.00000
     16     -12.2249      2.00000
     17     -12.0231      2.00000
     18     -11.7491      2.00000
     19     -11.5513      2.00000
     20     -11.3777      2.00000
     21     -11.2970      2.00000
     22     -11.0501      2.00000
     23     -10.3450      2.00000
     24     -10.2285      2.00000
     25     -10.1229      2.00000
     26      -9.2963      2.00000
     27      -9.1618      2.00000
     28      -9.0634      2.00000
     29      -8.2046      2.00000
     30      -8.0803      2.00000
     31      -7.9809      2.00000
     32      -7.1961      2.00000
     33      -7.0148      2.00000
     34      -6.9149      2.00000
     35      -5.9906      2.00000
     36      -5.8436      2.00000
     37      -5.7459      2.00000
     38      -5.1349      2.00000
     39      -5.0977      2.00000
     40      -5.0293      2.00000
     41      -5.0279      1.03619
     42      -3.9379      0.00000
     43      -3.8980      0.00000
     44      -3.4054      0.00000
     45      -3.2695      0.00000
     46      -2.6162      0.00000
     47      -2.0569      0.00000
     48      -2.0336      0.00000
     49      -1.9556      0.00000
     50      -1.6411      0.00000
     51      -1.5685      0.00000
     52      -1.2590      0.00000
     53      -0.9875      0.00000
     54      -0.8894      0.00000
     55      -0.4966      0.00000
     56      -0.4494      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0711      2.00000
      2     -25.3851      2.00000
      3     -24.1879      2.00000
      4     -23.1320      2.00000
      5     -22.0485      2.00000
      6     -20.9850      2.00000
      7     -19.8275      2.00000
      8     -19.4379      2.00000
      9     -17.8809      2.00000
     10     -17.2780      2.00000
     11     -16.0966      2.00000
     12     -15.0943      2.00000
     13     -14.0043      2.00000
     14     -12.9430      2.00000
     15     -12.3552      2.00000
     16     -12.1340      2.00000
     17     -11.9016      2.00000
     18     -11.7880      2.00000
     19     -11.5573      2.00000
     20     -11.2767      2.00000
     21     -11.1423      2.00000
     22     -11.0866      2.00000
     23     -10.3551      2.00000
     24     -10.1327      2.00000
     25      -9.9717      2.00000
     26      -9.3039      2.00000
     27      -9.0653      2.00000
     28      -8.9115      2.00000
     29      -8.2126      2.00000
     30      -7.9843      2.00000
     31      -7.8290      2.00000
     32      -7.2005      2.00000
     33      -6.9160      2.00000
     34      -6.7634      2.00000
     35      -5.9463      2.00000
     36      -5.7351      2.00000
     37      -5.6022      2.00000
     38      -5.0854      2.00000
     39      -4.9963      2.00000
     40      -4.9873      1.35639
     41      -4.9872      0.00000
     42      -4.2682      0.00000
     43      -3.6756      0.00000
     44      -3.3815      0.00000
     45      -3.2118      0.00000
     46      -2.9189      0.00000
     47      -2.9145      0.00000
     48      -2.7214      0.00000
     49      -2.1651      0.00000
     50      -2.1344      0.00000
     51      -1.6931      0.00000
     52      -1.3811      0.00000
     53      -1.1036      0.00000
     54      -0.7881      0.00000
     55      -0.6404      0.00000
     56      -0.4088      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0605      2.00000
      2     -25.3769      2.00000
      3     -24.1788      2.00000
      4     -23.1231      2.00000
      5     -22.0395      2.00000
      6     -20.9761      2.00000
      7     -19.8173      2.00000
      8     -19.4324      2.00000
      9     -17.8586      2.00000
     10     -17.2590      2.00000
     11     -16.0767      2.00000
     12     -15.0749      2.00000
     13     -13.9848      2.00000
     14     -12.9235      2.00000
     15     -12.3255      2.00000
     16     -12.1824      2.00000
     17     -12.0173      2.00000
     18     -11.7684      2.00000
     19     -11.5495      2.00000
     20     -11.2977      2.00000
     21     -11.2382      2.00000
     22     -11.0686      2.00000
     23     -10.3433      2.00000
     24     -10.1675      2.00000
     25     -10.0685      2.00000
     26      -9.2940      2.00000
     27      -9.0977      2.00000
     28      -9.0070      2.00000
     29      -8.2022      2.00000
     30      -8.0176      2.00000
     31      -7.9245      2.00000
     32      -7.1919      2.00000
     33      -6.9466      2.00000
     34      -6.8600      2.00000
     35      -5.9231      2.00000
     36      -5.8073      2.00000
     37      -5.6861      2.00000
     38      -5.0948      2.00000
     39      -5.0262      2.00000
     40      -5.0195      2.13779
     41      -4.8473     -0.02655
     42      -4.1704      0.00000
     43      -3.9166      0.00000
     44      -3.4323      0.00000
     45      -3.2202      0.00000
     46      -2.8276      0.00000
     47      -2.4779      0.00000
     48      -2.3639      0.00000
     49      -2.1759      0.00000
     50      -1.9985      0.00000
     51      -1.7917      0.00000
     52      -1.1373      0.00000
     53      -1.0441      0.00000
     54      -0.9351      0.00000
     55      -0.4915      0.00000
     56      -0.0919      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0431      2.00000
      2     -25.3636      2.00000
      3     -24.1640      2.00000
      4     -23.1085      2.00000
      5     -22.0248      2.00000
      6     -20.9617      2.00000
      7     -19.8008      2.00000
      8     -19.4237      2.00000
      9     -17.8216      2.00000
     10     -17.2277      2.00000
     11     -16.0443      2.00000
     12     -15.0436      2.00000
     13     -13.9534      2.00000
     14     -12.8922      2.00000
     15     -12.3228      2.00000
     16     -12.3044      2.00000
     17     -12.1027      2.00000
     18     -11.7366      2.00000
     19     -11.5424      2.00000
     20     -11.3959      2.00000
     21     -11.3175      2.00000
     22     -11.0398      2.00000
     23     -10.3395      2.00000
     24     -10.2718      2.00000
     25     -10.1515      2.00000
     26      -9.2894      2.00000
     27      -9.2010      2.00000
     28      -9.0893      2.00000
     29      -8.1983      2.00000
     30      -8.1208      2.00000
     31      -8.0069      2.00000
     32      -7.1869      2.00000
     33      -7.0520      2.00000
     34      -6.9410      2.00000
     35      -5.9772      2.00000
     36      -5.9042      2.00000
     37      -5.7439      2.00000
     38      -5.1433      2.00000
     39      -5.0736      2.00000
     40      -5.0244      2.00000
     41      -4.9148     -0.03491
     42      -4.1721      0.00000
     43      -3.7802      0.00000
     44      -3.3084      0.00000
     45      -3.1666      0.00000
     46      -2.5072      0.00000
     47      -2.1064      0.00000
     48      -1.9948      0.00000
     49      -1.7951      0.00000
     50      -1.4640      0.00000
     51      -1.3809      0.00000
     52      -1.0677      0.00000
     53      -1.0030      0.00000
     54      -0.6591      0.00000
     55      -0.3996      0.00000
     56      -0.3342      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0644      2.00000
      2     -25.3840      2.00000
      3     -24.1848      2.00000
      4     -23.1294      2.00000
      5     -22.0456      2.00000
      6     -20.9825      2.00000
      7     -19.8217      2.00000
      8     -19.4412      2.00000
      9     -17.8725      2.00000
     10     -17.2911      2.00000
     11     -16.1142      2.00000
     12     -15.1136      2.00000
     13     -14.0239      2.00000
     14     -12.9627      2.00000
     15     -12.3885      2.00000
     16     -12.1138      2.00000
     17     -11.8644      2.00000
     18     -11.8078      2.00000
     19     -11.5898      2.00000
     20     -11.2351      2.00000
     21     -11.1534      2.00000
     22     -11.1048      2.00000
     23     -10.3971      2.00000
     24     -10.0895      2.00000
     25      -9.9662      2.00000
     26      -9.3471      2.00000
     27      -9.0207      2.00000
     28      -8.9096      2.00000
     29      -8.2562      2.00000
     30      -7.9399      2.00000
     31      -7.8261      2.00000
     32      -7.2482      2.00000
     33      -6.8730      2.00000
     34      -6.7624      2.00000
     35      -6.0510      2.00000
     36      -5.7046      2.00000
     37      -5.5849      2.00000
     38      -5.1400      2.00000
     39      -5.0762      2.00000
     40      -5.0190      2.14415
     41      -4.9724      0.00000
     42      -3.8519      0.00000
     43      -3.6448      0.00000
     44      -3.5896      0.00000
     45      -2.9701      0.00000
     46      -2.6383      0.00000
     47      -2.4517      0.00000
     48      -2.2637      0.00000
     49      -1.9980      0.00000
     50      -1.7368      0.00000
     51      -1.7058      0.00000
     52      -1.4063      0.00000
     53      -1.3133      0.00000
     54      -1.0105      0.00000
     55      -0.7188      0.00000
     56      -0.6097      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0552      2.00000
      2     -25.3754      2.00000
      3     -24.1759      2.00000
      4     -23.1205      2.00000
      5     -22.0367      2.00000
      6     -20.9736      2.00000
      7     -19.8126      2.00000
      8     -19.4340      2.00000
      9     -17.8503      2.00000
     10     -17.2611      2.00000
     11     -16.0807      2.00000
     12     -15.0801      2.00000
     13     -13.9902      2.00000
     14     -12.9290      2.00000
     15     -12.3723      2.00000
     16     -12.1865      2.00000
     17     -12.0398      2.00000
     18     -11.7736      2.00000
     19     -11.5696      2.00000
     20     -11.2857      2.00000
     21     -11.2545      2.00000
     22     -11.0742      2.00000
     23     -10.3801      2.00000
     24     -10.1486      2.00000
     25     -10.0863      2.00000
     26      -9.3283      2.00000
     27      -9.0785      2.00000
     28      -9.0252      2.00000
     29      -8.2379      2.00000
     30      -7.9984      2.00000
     31      -7.9423      2.00000
     32      -7.2263      2.00000
     33      -6.9289      2.00000
     34      -6.8787      2.00000
     35      -6.0152      2.00000
     36      -5.7853      2.00000
     37      -5.6803      2.00000
     38      -5.1037      2.00000
     39      -5.0312      2.00000
     40      -4.9901      1.91738
     41      -4.9301      0.00000
     42      -4.1474      0.00000
     43      -3.5545      0.00000
     44      -3.3727      0.00000
     45      -3.2646      0.00000
     46      -2.4220      0.00000
     47      -2.2014      0.00000
     48      -2.0390      0.00000
     49      -2.0279      0.00000
     50      -1.6871      0.00000
     51      -1.4210      0.00000
     52      -1.2516      0.00000
     53      -0.9989      0.00000
     54      -0.9621      0.00000
     55      -0.6644      0.00000
     56      -0.4188      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0403      2.00000
      2     -25.3613      2.00000
      3     -24.1613      2.00000
      4     -23.1060      2.00000
      5     -22.0222      2.00000
      6     -20.9591      2.00000
      7     -19.7979      2.00000
      8     -19.4224      2.00000
      9     -17.8136      2.00000
     10     -17.2113      2.00000
     11     -16.0244      2.00000
     12     -15.0240      2.00000
     13     -13.9334      2.00000
     14     -12.8723      2.00000
     15     -12.4159      2.00000
     16     -12.3232      2.00000
     17     -12.2171      2.00000
     18     -11.7161      2.00000
     19     -11.5281      2.00000
     20     -11.4304      2.00000
     21     -11.3642      2.00000
     22     -11.0231      2.00000
     23     -10.3578      2.00000
     24     -10.2871      2.00000
     25     -10.2234      2.00000
     26      -9.2929      2.00000
     27      -9.2236      2.00000
     28      -9.1574      2.00000
     29      -8.2079      2.00000
     30      -8.1393      2.00000
     31      -8.0756      2.00000
     32      -7.1757      2.00000
     33      -7.0844      2.00000
     34      -7.0076      2.00000
     35      -5.9913      2.00000
     36      -5.9404      2.00000
     37      -5.7572      2.00000
     38      -5.1588      2.00000
     39      -5.0420      2.00000
     40      -5.0174      2.00000
     41      -4.6848      0.00000
     42      -4.4522      0.00000
     43      -3.6228      0.00000
     44      -3.3574      0.00000
     45      -2.6374      0.00000
     46      -2.3463      0.00000
     47      -2.2680      0.00000
     48      -2.1551      0.00000
     49      -1.3219      0.00000
     50      -1.2299      0.00000
     51      -1.0834      0.00000
     52      -0.7783      0.00000
     53      -0.5714      0.00000
     54      -0.3729      0.00000
     55      -0.1745      0.00000
     56      -0.0010      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
 10.542  14.026  -0.000  -0.002  -0.000   0.000   0.012   0.000
 14.026  18.662  -0.000  -0.003  -0.000   0.000   0.017   0.000
 -0.000  -0.000  -4.611   0.000  -0.000   9.017  -0.000   0.000
 -0.002  -0.003   0.000  -4.645  -0.000  -0.000   9.072   0.000
 -0.000  -0.000  -0.000  -0.000  -4.611   0.000   0.000   9.018
  0.000   0.000   9.017  -0.000   0.000 -19.787   0.000  -0.000
  0.012   0.017  -0.000   9.072   0.000   0.000 -19.872  -0.000
  0.000   0.000   0.000   0.000   9.018  -0.000  -0.000 -19.789
 total augmentation occupancy for first ion, spin component:           1
  8.685  -3.918   0.000  -1.183   0.000   0.000  -0.221   0.000
 -3.918   1.884   0.000   0.720   0.000   0.000   0.133   0.000
  0.000   0.000   1.234   0.000   0.000   0.074   0.000   0.000
 -1.183   0.720   0.000   2.307   0.000   0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.229   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.221   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      0.4825: real time      0.4877
    FORLOC:  cpu time      0.0636: real time      0.0640
    FORNL :  cpu time      0.8795: real time      0.8856
    STRESS:  cpu time      3.9220: real time      3.9534
    FORCOR:  cpu time      0.3889: real time      0.3912
    FORHAR:  cpu time      0.1458: real time      0.1467
    MIXING:  cpu time      0.0243: real time      0.0244
    OFIELD:  cpu time      0.0002: real time      0.0002

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

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

 E6    (eV) :    -1.0774
 E8    (eV) :    -0.3670
 % E8        : 25.41
    FORVDW:  cpu time      0.0744: real time      0.0747

  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 68207.38079 68214.18542-67042.96365    -0.00000    -0.00000    -0.00000
  E(xc)    -312.64012  -312.45715  -301.10872     0.00000     0.00000     0.00000
  Local  ************************133558.21495     0.00000     0.00000     0.00000
  n-local  -110.25107  -110.47279  -153.87946    -0.11783    -0.00000    -0.00000
  augment     4.29455     4.33598     4.22969    -0.00000    -0.00000     0.00000
  Kinetic  1398.76661  1399.71173  1158.75566     1.12981     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       0.98017     1.71652     3.90437     0.00000     0.00000     0.00000
  in kB       1.46826     2.57130     5.84862     0.00000     0.00000     0.00000
  external pressure =        3.30 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
 -----------------------------------------------------------------------------------------------
   -.378E-14 0.411E-14 -.107E+04   0.573E-14 0.144E-14 0.107E+04   -.141E-27 -.681E-27 -.320E+01   0.477E-13 0.247E-13 0.927E+00
   0.426E-13 0.634E-12 0.709E+03   0.667E-14 -.324E-15 -.704E+03   0.241E-25 -.168E-25 -.526E+01   -.996E-13 0.871E-13 0.138E+01
   0.439E-13 0.945E-13 -.327E+03   0.630E-14 -.183E-14 0.330E+03   -.142E-26 0.452E-26 -.511E+01   -.141E-13 0.539E-13 0.156E+01
   0.288E-15 -.116E-13 -.628E+02   0.633E-14 0.275E-14 0.667E+02   -.270E-27 -.812E-26 -.515E+01   -.645E-13 0.127E-13 0.156E+01
   0.546E-14 0.357E-12 -.590E+03   0.552E-14 0.507E-16 0.594E+03   -.739E-27 -.901E-27 -.526E+01   0.700E-13 -.939E-14 0.155E+01
   0.702E-14 0.236E-14 0.467E+03   0.476E-14 -.507E-15 -.463E+03   -.211E-26 -.781E-26 -.495E+01   -.367E-13 -.819E-13 0.148E+01
   0.422E-13 -.106E-12 0.201E+03   0.332E-14 -.227E-14 -.197E+03   -.985E-27 0.726E-28 -.519E+01   0.311E-13 0.177E-12 0.156E+01
   0.425E-13 0.519E-12 -.861E+03   0.161E-14 -.170E-14 0.864E+03   -.872E-27 0.416E-26 -.376E+01   0.643E-15 0.126E-12 0.144E+01
   -.565E-17 0.896E-14 -.490E+02   -.467E-15 0.781E-16 0.541E+02   -.529E-29 -.968E-28 -.597E+01   -.134E-13 -.136E-13 0.389E+00
   -.515E-15 0.967E-13 0.829E+02   -.557E-15 0.125E-15 -.779E+02   -.238E-28 -.404E-28 -.596E+01   -.467E-14 -.323E-13 0.391E+00
   0.882E-14 0.120E-13 -.115E+03   0.866E-15 -.539E-16 0.120E+03   0.409E-28 -.574E-28 -.597E+01   -.203E-14 0.699E-14 0.389E+00
   0.242E-15 0.179E-13 -.181E+03   0.138E-15 -.188E-15 0.186E+03   -.271E-28 0.240E-28 -.597E+01   0.963E-14 -.127E-13 0.390E+00
   0.647E-14 0.125E-12 -.255E+03   -.630E-15 0.197E-15 0.260E+03   0.157E-28 -.973E-28 -.590E+01   0.891E-15 0.186E-13 0.307E+00
   0.107E-13 0.176E-13 0.147E+03   0.134E-14 0.271E-16 -.142E+03   0.273E-27 -.367E-27 -.601E+01   -.161E-13 0.210E-13 0.443E+00
   -.384E-18 -.114E-12 -.286E+03   -.596E-15 0.472E-16 0.292E+03   0.297E-28 -.541E-27 -.588E+01   0.706E-14 0.121E-13 0.825E-01
   0.598E-14 -.344E-13 0.169E+02   0.358E-15 -.620E-16 -.118E+02   -.201E-27 0.258E-27 -.597E+01   0.634E-14 0.176E-13 0.389E+00
   0.629E-13 -.270E-12 0.797E+02   -.244E-14 -.101E-14 -.121E+03   0.107E-26 0.211E-26 0.394E+02   -.461E-13 0.977E-13 0.195E+01
   0.725E-13 0.466E-12 0.739E+03   -.118E-14 -.245E-15 -.780E+03   -.274E-26 -.828E-26 0.392E+02   -.407E-13 0.234E-12 0.195E+01
   -.110E-14 0.145E-12 -.891E+03   -.593E-15 -.275E-16 0.850E+03   -.696E-27 -.593E-26 0.387E+02   -.187E-13 -.128E-12 0.167E+01
   0.237E-15 0.236E-12 0.409E+03   -.372E-14 0.317E-15 -.450E+03   -.135E-26 -.168E-25 0.394E+02   -.810E-13 0.529E-13 0.195E+01
   0.787E-13 0.199E-12 0.132E+04   0.794E-15 -.143E-14 -.137E+04   -.279E-26 0.110E-27 0.431E+02   -.124E-12 0.372E-13 -.706E+00
   0.209E-14 -.217E-12 0.108E+04   -.762E-15 0.197E-14 -.112E+04   -.246E-26 0.424E-26 0.402E+02   -.540E-13 -.289E-13 0.141E+01
   -.453E-14 0.157E-12 -.250E+03   -.232E-14 0.166E-14 0.209E+03   0.606E-27 -.123E-26 0.393E+02   0.351E-13 -.871E-13 0.194E+01
   0.715E-13 -.221E-12 -.581E+03   -.195E-14 0.229E-14 0.540E+03   -.165E-25 0.442E-27 0.397E+02   -.340E-13 0.909E-13 0.192E+01
 -----------------------------------------------------------------------------------------------
   0.494E-12 0.212E-11 -.260E+03   0.285E-13 0.130E-14 0.000E+00   -.717E-26 -.518E-25 0.234E+03   -.441E-12 0.677E-12 0.263E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     36.98489        -0.000000     -0.000000      1.770301
      2.00932      2.37830     22.12311         0.000000      0.000000      1.306015
      2.00932      2.37830     30.61556         0.000000     -0.000000      0.275736
      0.00000      0.00000     28.49245         0.000000     -0.000000      0.270860
      0.00000      0.00000     32.73867        -0.000000     -0.000000      0.258105
      0.00000      0.00000     24.24622        -0.000000      0.000000      0.473463
      2.00932      2.37830     26.36933        -0.000000      0.000000      0.244044
      2.00932      2.37830     34.86178         0.000000      0.000000      0.537869
      0.00000      0.00000     29.58487         0.000000     -0.000000     -0.479335
      0.00000      0.00000     25.33864         0.000000     -0.000000     -0.485181
      2.00932      2.37830     31.70798        -0.000000     -0.000000     -0.503031
      0.00000      0.00000     33.83109        -0.000000     -0.000000     -0.409504
      2.00932      2.37830     35.95420         0.000000      0.000000     -0.577788
      2.00932      2.37830     23.21553        -0.000000     -0.000000     -0.432428
      0.00000      0.00000     38.07731         0.000000     -0.000000     -0.574622
      2.00932      2.37830     27.46176         0.000000     -0.000000     -0.482463
      2.00932      2.37830     29.45563         0.000000     -0.000000      0.217613
      2.00932      2.37830     25.20941         0.000000     -0.000000      0.198827
      0.00000      0.00000     35.82497         0.000000     -0.000000     -0.969790
      0.00000      0.00000     27.33252         0.000000     -0.000000      0.218086
      2.00932      2.37830     20.96319         0.000000     -0.000000     -1.115895
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.192569
      0.00000      0.00000     31.57875         0.000000      0.000000      0.196713
      2.00932      2.37830     33.70186         0.000000     -0.000000      0.254976
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.014047


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.12068207 eV

  energy  without entropy=     -158.12068207  energy(sigma->0) =     -158.12068207
 


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


    POTLOK:  cpu time      0.3536: real time      0.3565


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


 writing wavefunctions
     LOOP+:  cpu time    219.9907: real time    221.7996
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.989925;   80.000000 electrons
         Band energy:-0.100740E+04;  BLOECHL correction:   -0.005116

 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):      244.360
                            User time (sec):      221.940
                          System time (sec):       22.420
                         Elapsed time (sec):      246.901
  
                   Maximum memory used (kb):      541216.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       199243
                          Major page faults:          136
                 Voluntary context switches:         1417
