 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:18:10
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.578-  15 1.09  19 1.16
   2  0.500  0.500  0.458-  14 1.09  21 1.16
   3  0.500  0.500  0.554-  11 1.09  17 1.16
   4  0.000  0.000  0.482-   9 1.09  20 1.16
   5  0.000  0.000  0.530-  12 1.09  23 1.16
   6  0.000  0.000  0.434-  10 1.09  22 1.16
   7  0.500  0.500  0.506-  16 1.09  18 1.16
   8  0.500  0.500  0.602-  13 1.09  24 1.16
   9  0.000  0.000  0.494-   4 1.09
  10  0.000  0.000  0.446-   6 1.09
  11  0.500  0.500  0.566-   3 1.09
  12  0.000  0.000  0.542-   5 1.09
  13  0.500  0.500  0.614-   8 1.09
  14  0.500  0.500  0.470-   2 1.09
  15  0.000  0.000  0.590-   1 1.09
  16  0.500  0.500  0.518-   7 1.09
  17  0.500  0.500  0.541-   3 1.16
  18  0.500  0.500  0.493-   7 1.16
  19  0.000  0.000  0.565-   1 1.16
  20  0.000  0.000  0.469-   4 1.16
  21  0.500  0.500  0.445-   2 1.16
  22  0.000  0.000  0.421-   6 1.16
  23  0.000  0.000  0.517-   5 1.16
  24  0.500  0.500  0.589-   8 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     1.0650974266
 C/A-ratio  =     8.9481307364
 COS(alpha) =     0.0294477974
 COS(beta)  =     0.1311638077
 COS(gamma) =     0.4436058200
  
  Lattice vectors:
  
 A1 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (  -2.7623029939,   5.5807128916,   0.0000000000)
 A3 = (  -6.8616897867,  -1.6774376383, -51.8348060988)


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 
 triclinic supercell.


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


The static configuration has the point symmetry C_1 .


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 
 triclinic supercell.


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1691.2036

  direct lattice vectors                    reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors
     5.846349083  6.376181981 88.475052316     0.248841019  0.210234001  0.019292056

  position of ions in fractional coordinates (direct lattice)
     1.000000000  1.000000000  0.577814928
     0.500000000  0.500000000  0.457831302
     0.500000000  0.500000000  0.553818203
     1.000000000  1.000000000  0.481828028
     1.000000000  1.000000000  0.529821478
     1.000000000  1.000000000  0.433834577
     0.500000000  0.500000000  0.505824753
     0.500000000  0.500000000  0.601811654
     1.000000000  1.000000000  0.494175247
     1.000000000  1.000000000  0.446181797
     0.500000000  0.500000000  0.566165423
     1.000000000  1.000000000  0.542168698
     0.500000000  0.500000000  0.614158873
     0.500000000  0.500000000  0.470178522
     1.000000000  1.000000000  0.590162148
     0.500000000  0.500000000  0.518171972
     0.500000000  0.500000000  0.540708036
     0.500000000  0.500000000  0.492714585
     1.000000000  1.000000000  0.564704761
     1.000000000  1.000000000  0.468717860
     0.500000000  0.500000000  0.444721135
     1.000000000  1.000000000  0.420724410
     1.000000000  1.000000000  0.516711311
     0.500000000  0.500000000  0.588701486

  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)
     0.034209384 -0.018904989  0.030808985     0.200000000 -0.000000000 -0.000000000
     0.000000000  0.035837715  0.021990715     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019292056     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.019292056

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000 -0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000 -0.000000      2.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000 -0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209 -0.018905  0.030809      2.000000
  0.068419 -0.037810  0.061618      2.000000
  0.000000  0.035838  0.021991      2.000000
  0.034209  0.016933  0.052800      2.000000
  0.068419 -0.001972  0.083609      2.000000
 -0.068419  0.073648 -0.039627      2.000000
 -0.034209  0.054743 -0.008818      2.000000
  0.000000  0.071675  0.043981      2.000000
  0.034209  0.052770  0.074790      2.000000
  0.068419  0.033865  0.105599      2.000000
 -0.068419  0.109485 -0.017637      2.000000
 -0.034209  0.090580  0.013172      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   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=  24841
   dimension x,y,z NGX =    60 NGY =   64 NGZ =  882
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 1764
   support grid    NGXF=   120 NGYF=  128 NGZF= 1764
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.57 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 33.15 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 15.60216.42*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      70.47       475.53
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.592070  1.118850  4.769476  0.350547
  Thomas-Fermi vector in A             =   1.640742
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     1691.20
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors
     5.846349083  6.376181981 88.475052316     0.248841019  0.210234001  0.019292056


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1691.20
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938 -0.01890499  0.03080898       0.080
   0.06841877 -0.03780998  0.06161797       0.080
   0.00000000  0.03583772  0.02199072       0.080
   0.03420938  0.01693273  0.05279970       0.080
   0.06841877 -0.00197226  0.08360869       0.080
  -0.06841877  0.07364769 -0.03962725       0.080
  -0.03420938  0.05474270 -0.00881827       0.080
   0.00000000  0.07167543  0.04398143       0.080
   0.03420938  0.05277044  0.07479042       0.080
   0.06841877  0.03386545  0.10559940       0.080
  -0.06841877  0.10948541 -0.01763654       0.080
  -0.03420938  0.09058042  0.01317245       0.080
 
 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       0.080
   0.40000000  0.20000000 -0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000 -0.00000000       0.080
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000 -0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.57781493
   0.50000000  0.50000000  0.45783130
   0.50000000  0.50000000  0.55381820
   0.00000000  0.00000000  0.48182803
   0.00000000  0.00000000  0.52982148
   0.00000000  0.00000000  0.43383458
   0.50000000  0.50000000  0.50582475
   0.50000000  0.50000000  0.60181165
   0.00000000  0.00000000  0.49417525
   0.00000000  0.00000000  0.44618180
   0.50000000  0.50000000  0.56616542
   0.00000000  0.00000000  0.54216870
   0.50000000  0.50000000  0.61415887
   0.50000000  0.50000000  0.47017852
   0.00000000  0.00000000  0.59016215
   0.50000000  0.50000000  0.51817197
   0.50000000  0.50000000  0.54070804
   0.50000000  0.50000000  0.49271459
   0.00000000  0.00000000  0.56470476
   0.00000000  0.00000000  0.46871786
   0.50000000  0.50000000  0.44472114
   0.00000000  0.00000000  0.42072441
   0.00000000  0.00000000  0.51671131
   0.50000000  0.50000000  0.58870149
 
 position of ions in cartesian coordinates  (Angst):
 -37.13023042-18.37846681 29.95092477
 -24.95491761-11.77181041 23.73159679
 -31.12300979-14.82485037 28.70705918
 -30.96213824-15.32542684 24.97546239
 -34.04618433-16.85194683 27.46319358
 -27.87809215-13.79890686 22.48773119
 -28.03896370-13.29833039 26.21932798
 -34.20705588-16.35137035 31.19479037
 -31.75556721-15.71815288 25.61547812
 -28.67152112-14.19163289 23.12774692
 -31.91643876-15.21757640 29.34707491
 -34.83961330-17.24467286 28.10320931
 -35.00048485-16.74409639 31.83480610
 -25.74834658-12.16453644 24.37161252
 -37.92365939-18.77119284 30.59094050
 -28.83239267-13.69105642 26.85934371
 -30.28055399-14.40785738 28.02749619
 -27.19650790-12.88133740 25.53976500
 -36.28777462-17.96147382 29.27136179
 -30.11968245-14.90843385 24.29589940
 -24.11246182-11.35481742 23.05203381
 -27.03563636-13.38191387 21.80816821
 -33.20372854-16.43495384 26.78363060
 -33.36460008-15.93437736 30.51522739
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  103789
 k-point   2 :   0.2000-0.0000-0.0000  plane waves:  103731
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  103748
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  103727
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  103735
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  103689
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  103691
 k-point   8 :  -0.2000 0.2000-0.0000  plane waves:  103717
 k-point   9 :   0.0000 0.4000-0.0000  plane waves:  103705
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  103587
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  103654
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  103611
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  103653

 maximum and minimum number of plane-waves per node :     25983    25814

 maximum number of plane-waves:    103789
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  216
   IXMIN=  -14   IYMIN=  -15   IZMIN= -216


 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   414507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      74822. kBytes
   fftplans  :      84299. kBytes
   grid      :     149587. kBytes
   one-center:         18. kBytes
   wavefun   :      75781. kBytes
 
     INWAV:  cpu time      3.6641: real time      3.6920
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =433
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 389267 points

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


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


 Maximum index for augmentation-charges         1940 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.149
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 2x17

    FEWALD:  cpu time      0.0021: real time      0.0022


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




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


    POTLOK:  cpu time      1.2631: real time      1.2695
    SETDIJ:  cpu time      0.0065: real time      0.0067
     EDDAV:  cpu time     22.6102: real time     22.7967
       DOS:  cpu time      0.0025: real time      0.0028
    CHARGE:  cpu time      2.1788: real time      2.1941
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     26.1079: real time     26.3168

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1573791E+03  (-0.1460513E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3117936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.066866      0.528070     -0.860582 electrons x Angstroem
 Tr[quadrupol]      -672.462072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191245 eV
 added-field ion interaction         13.908441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99092E-01    rms(broyden)= 0.99092E-01
  rms(prec ) = 0.11467E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.56561467
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.08720222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51908961
  PAW double counting   =      7191.22864872    -7207.76445909
  entropy T*S    EENTRO =        -0.00912427
  eigenvalues    EBANDS =     -1068.24156448
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37909130 eV

  energy without entropy =     -157.36996703  energy(sigma->0) =     -157.37452917


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




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


    POTLOK:  cpu time      1.2443: real time      1.2505
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     23.1069: real time     23.3257
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.0937: real time      2.1086
    MIXING:  cpu time      0.0444: real time      0.0447
    --------------------------------------------
      LOOP:  cpu time     26.4995: real time     26.7396

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1025482E+00  (-0.2153520E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3407967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.002321      0.496122     -0.808518 electrons x Angstroem
 Tr[quadrupol]      -671.703746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168805 eV
 added-field ion interaction         13.066992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11801E+00    rms(broyden)= 0.11801E+00
  rms(prec ) = 0.12589E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4491
  0.4491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.74660635
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51023.98587407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.36260330
  PAW double counting   =      7181.45108845    -7197.97432713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1071.49164222
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.48163955 eV

  energy without entropy =     -157.48163955  energy(sigma->0) =     -157.48163955


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




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


    POTLOK:  cpu time      1.2427: real time      1.2493
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     23.2775: real time     23.4784
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      2.0663: real time      2.0831
    MIXING:  cpu time      0.0493: real time      0.0495
    --------------------------------------------
      LOOP:  cpu time     26.6402: real time     26.8649

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5835148E-01  (-0.4481482E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3366530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018361      0.504061     -0.821456 electrons x Angstroem
 Tr[quadrupol]      -671.879208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174251 eV
 added-field ion interaction         13.276097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83880E-01    rms(broyden)= 0.83880E-01
  rms(prec ) = 0.92675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473  0.6473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.95026572
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51026.13525687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.46444878
  PAW double counting   =      7187.00881054    -7203.54367360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1069.57778840
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.42328807 eV

  energy without entropy =     -157.42328807  energy(sigma->0) =     -157.42328807


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




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


    POTLOK:  cpu time      1.2428: real time      1.2531
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     24.3067: real time     24.4911
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1193: real time      2.1340
    MIXING:  cpu time      0.0476: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time     27.7206: real time     27.9303

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3577126E-01  (-0.3021806E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3325132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036980      0.513277     -0.836475 electrons x Angstroem
 Tr[quadrupol]      -672.089289

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180681 eV
 added-field ion interaction         13.518828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58777E-01    rms(broyden)= 0.58777E-01
  rms(prec ) = 0.68796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5751
  0.6307  0.6307  0.4640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.18656652
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.72886175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.52449962
  PAW double counting   =      7190.63303679    -7207.17260810
  entropy T*S    EENTRO =        -0.00000033
  eigenvalues    EBANDS =     -1068.24005534
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.38751680 eV

  energy without entropy =     -157.38751648  energy(sigma->0) =     -157.38751664


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




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


    POTLOK:  cpu time      1.2359: real time      1.2429
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     24.1411: real time     24.3558
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1219: real time      2.1356
    MIXING:  cpu time      0.0483: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     27.5519: real time     27.7876

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1021367E-02  (-0.1982077E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3336006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039820      0.514683     -0.838766 electrons x Angstroem
 Tr[quadrupol]      -672.126013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181672 eV
 added-field ion interaction         13.555856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60550E-01    rms(broyden)= 0.60550E-01
  rms(prec ) = 0.70344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  0.7388  0.7388  0.4999  0.4999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.22260304
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.75807459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51868354
  PAW double counting   =      7190.77940282    -7207.31773618
  entropy T*S    EENTRO =        -0.00000132
  eigenvalues    EBANDS =     -1068.24127852
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.38649544 eV

  energy without entropy =     -157.38649412  energy(sigma->0) =     -157.38649478


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




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


    POTLOK:  cpu time      1.2319: real time      1.2386
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     24.1617: real time     24.3490
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1346: real time      2.1498
    MIXING:  cpu time      0.0525: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     27.5867: real time     27.7961

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6405468E-02  (-0.2993186E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3330666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.045660      0.517574     -0.843477 electrons x Angstroem
 Tr[quadrupol]      -672.197421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183718 eV
 added-field ion interaction         13.631985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57308E-01    rms(broyden)= 0.57308E-01
  rms(prec ) = 0.66886E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  1.1013  1.1013  0.5702  0.6203  0.6203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.29668565
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.08326530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.52559253
  PAW double counting   =      7191.46671407    -7208.00539056
  entropy T*S    EENTRO =        -0.00023983
  eigenvalues    EBANDS =     -1067.99009230
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.38008997 eV

  energy without entropy =     -157.37985014  energy(sigma->0) =     -157.37997006


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




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


    POTLOK:  cpu time      1.2451: real time      1.2512
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     24.2348: real time     24.4268
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1592: real time      2.1727
    MIXING:  cpu time      0.0495: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     27.6951: real time     27.9071

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6113491E-02  (-0.4585246E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3268206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055088      0.522240     -0.851082 electrons x Angstroem
 Tr[quadrupol]      -672.315552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187046 eV
 added-field ion interaction         13.754899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24059E-01    rms(broyden)= 0.24059E-01
  rms(prec ) = 0.27489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.9617  0.9617  0.5616  0.5616  0.4860  0.4860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41627216
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.49474149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.53126855
  PAW double counting   =      7192.04398255    -7208.58200725
  entropy T*S    EENTRO =        -0.00261024
  eigenvalues    EBANDS =     -1067.69604653
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37397648 eV

  energy without entropy =     -157.37136623  energy(sigma->0) =     -157.37267136


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




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


    POTLOK:  cpu time      1.2315: real time      1.2378
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     22.3797: real time     22.5645
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1707: real time      2.1845
    MIXING:  cpu time      0.0502: real time      0.0505
    --------------------------------------------
      LOOP:  cpu time     25.8364: real time     26.0415

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4597099E-03  (-0.1472793E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3276849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.055919      0.522652     -0.851752 electrons x Angstroem
 Tr[quadrupol]      -672.326388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187341 eV
 added-field ion interaction         13.765732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28555E-01    rms(broyden)= 0.28555E-01
  rms(prec ) = 0.32786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7018
  0.9120  0.9120  0.6834  0.6834  0.5518  0.5851  0.5851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.42680983
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.30462791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.52558877
  PAW double counting   =      7191.65897941    -7208.19666651
  entropy T*S    EENTRO =        -0.00235035
  eigenvalues    EBANDS =     -1067.89207519
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37443619 eV

  energy without entropy =     -157.37208584  energy(sigma->0) =     -157.37326101


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




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


    POTLOK:  cpu time      1.2323: real time      1.2390
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     23.9750: real time     24.1577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1686: real time      2.1837
    MIXING:  cpu time      0.0501: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time     27.4319: real time     27.6372

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2695673E-03  (-0.8365843E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3259895 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.059506      0.524427     -0.854645 electrons x Angstroem
 Tr[quadrupol]      -672.372282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188615 eV
 added-field ion interaction         13.812488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19083E-01    rms(broyden)= 0.19083E-01
  rms(prec ) = 0.21592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8191
  1.0314  1.0314  1.0017  1.0017  0.6494  0.6494  0.5938  0.5938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47229166
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.21490015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.52183639
  PAW double counting   =      7191.49228669    -7208.02953936
  entropy T*S    EENTRO =        -0.00315441
  eigenvalues    EBANDS =     -1068.02289320
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37416662 eV

  energy without entropy =     -157.37101221  energy(sigma->0) =     -157.37258941


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




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


    POTLOK:  cpu time      1.2328: real time      1.2399
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     23.9940: real time     24.1969
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1735: real time      2.1876
    MIXING:  cpu time      0.0506: real time      0.0509
    --------------------------------------------
      LOOP:  cpu time     27.4551: real time     27.6795

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1380748E-03  (-0.2551083E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3259604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.059356      0.524353     -0.854525 electrons x Angstroem
 Tr[quadrupol]      -672.365976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188562 eV
 added-field ion interaction         13.810543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16218E-01    rms(broyden)= 0.16218E-01
  rms(prec ) = 0.18445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  1.0004  1.0004  1.0917  1.0917  0.6745  0.6745  0.6761  0.6761  0.3206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47039962
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.12776600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51956916
  PAW double counting   =      7191.37740650    -7207.91436688
  entropy T*S    EENTRO =        -0.00335613
  eigenvalues    EBANDS =     -1068.10582059
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37402855 eV

  energy without entropy =     -157.37067242  energy(sigma->0) =     -157.37235048


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




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


    POTLOK:  cpu time      1.2323: real time      1.2390
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     21.4522: real time     21.6417
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1535: real time      2.1717
    MIXING:  cpu time      0.0569: real time      0.0573
    --------------------------------------------
      LOOP:  cpu time     24.8997: real time     25.1144

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2250785E-03  (-0.6578971E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3220109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061380      0.525354     -0.856157 electrons x Angstroem
 Tr[quadrupol]      -672.382118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189283 eV
 added-field ion interaction         13.836918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15817E-01    rms(broyden)= 0.15817E-01
  rms(prec ) = 0.18469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  1.0279  1.0279  0.9576  0.9576  0.9320  0.6666  0.6666  0.6612  0.6612  0.3515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49605368
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51028.01184220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51715457
  PAW double counting   =      7191.19922956    -7207.73589540
  entropy T*S    EENTRO =        -0.00555461
  eigenvalues    EBANDS =     -1068.24330499
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37425363 eV

  energy without entropy =     -157.36869901  energy(sigma->0) =     -157.37147632


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




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


    POTLOK:  cpu time      1.2301: real time      1.2384
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     20.7583: real time     20.9189
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1709: real time      2.1949
    MIXING:  cpu time      0.0519: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time     24.2185: real time     24.4117

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1798362E-03  (-0.7547204E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3269725 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.057857      0.523611     -0.853315 electrons x Angstroem
 Tr[quadrupol]      -672.336817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188029 eV
 added-field ion interaction         13.790993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21235E-01    rms(broyden)= 0.21235E-01
  rms(prec ) = 0.24503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  1.0156  1.0156  0.9962  0.9962  1.0571  1.0571  0.6588  0.6588  0.5652  0.5652
  0.2738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.45138295
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.99716373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51787165
  PAW double counting   =      7191.19729966    -7207.73420743
  entropy T*S    EENTRO =        -0.00291045
  eigenvalues    EBANDS =     -1068.21625220
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37407379 eV

  energy without entropy =     -157.37116334  energy(sigma->0) =     -157.37261857


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




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


    POTLOK:  cpu time      1.2323: real time      1.2404
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     21.9073: real time     22.0847
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.1642: real time      2.1779
    MIXING:  cpu time      0.0568: real time      0.0570
    --------------------------------------------
      LOOP:  cpu time     25.3649: real time     25.5643

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1635180E-03  (-0.1857265E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3257234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.059158      0.524255     -0.854365 electrons x Angstroem
 Tr[quadrupol]      -672.348138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188492 eV
 added-field ion interaction         13.807958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11312E-01    rms(broyden)= 0.11312E-01
  rms(prec ) = 0.13179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8292
  1.0104  1.0104  1.2231  1.2231  0.9572  0.9572  0.8064  0.6303  0.6303  0.6010
  0.6010  0.3006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.46788538
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.93417751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51702626
  PAW double counting   =      7191.11276827    -7207.64958281
  entropy T*S    EENTRO =        -0.00368956
  eigenvalues    EBANDS =     -1068.29404607
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37391027 eV

  energy without entropy =     -157.37022071  energy(sigma->0) =     -157.37206549


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




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


    POTLOK:  cpu time      1.2336: real time      1.2416
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     23.2250: real time     23.4075
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1728: real time      2.1873
    MIXING:  cpu time      0.0566: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     26.6935: real time     26.8990

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1864260E-03  (-0.2711701E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3233647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061192      0.525262     -0.856006 electrons x Angstroem
 Tr[quadrupol]      -672.372818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189217 eV
 added-field ion interaction         13.834478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44970E-02    rms(broyden)= 0.44968E-02
  rms(prec ) = 0.53964E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  1.8354  1.0113  1.0113  0.9720  0.9720  1.1066  0.7336  0.7336  0.5958  0.5958
  0.5801  0.5801  0.3057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49368080
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.92588595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51670251
  PAW double counting   =      7191.11995880    -7207.65672559
  entropy T*S    EENTRO =        -0.00483452
  eigenvalues    EBANDS =     -1068.32689853
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37409670 eV

  energy without entropy =     -157.36926218  energy(sigma->0) =     -157.37167944


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




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


    POTLOK:  cpu time      1.2350: real time      1.2416
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     20.6107: real time     20.7706
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1631: real time      2.1772
    MIXING:  cpu time      0.0599: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time     24.0730: real time     24.2539

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.1569033E-03  (-0.1142817E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3250098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.059943      0.524643     -0.854998 electrons x Angstroem
 Tr[quadrupol]      -672.352885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188771 eV
 added-field ion interaction         13.818189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63017E-02    rms(broyden)= 0.63017E-02
  rms(prec ) = 0.73528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8839
  1.7728  1.7728  1.0101  1.0101  0.9535  0.9535  0.8296  0.8296  0.6409  0.6409
  0.6118  0.6118  0.4170  0.3199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.47783666
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.89229873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51684638
  PAW double counting   =      7191.11150870    -7207.64834784
  entropy T*S    EENTRO =        -0.00408140
  eigenvalues    EBANDS =     -1068.34530933
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37393979 eV

  energy without entropy =     -157.36985840  energy(sigma->0) =     -157.37189910


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




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


    POTLOK:  cpu time      1.2333: real time      1.2404
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     15.6384: real time     15.7692
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1705: real time      2.1878
    MIXING:  cpu time      0.0613: real time      0.0617
    --------------------------------------------
      LOOP:  cpu time     19.1092: real time     19.2647

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3820451E-04  (-0.1612160E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3246968 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060356      0.524848     -0.855331 electrons x Angstroem
 Tr[quadrupol]      -672.355610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188918 eV
 added-field ion interaction         13.823572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44471E-02    rms(broyden)= 0.44471E-02
  rms(prec ) = 0.51352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9190
  2.0702  2.0702  1.0101  1.0101  0.9649  0.9649  0.8694  0.8694  0.6473  0.6473
  0.6728  0.6136  0.6136  0.4461  0.3159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48307224
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.86446734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51664087
  PAW double counting   =      7191.11081645    -7207.64765503
  entropy T*S    EENTRO =        -0.00422731
  eigenvalues    EBANDS =     -1068.37806365
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37397800 eV

  energy without entropy =     -157.36975069  energy(sigma->0) =     -157.37186434


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




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


    POTLOK:  cpu time      1.2392: real time      1.2472
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     15.8917: real time     16.0358
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1579: real time      2.1751
    MIXING:  cpu time      0.0640: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time     19.3579: real time     19.5275

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2353599E-04  (-0.1765636E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3245321 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060583      0.524960     -0.855515 electrons x Angstroem
 Tr[quadrupol]      -672.354631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188999 eV
 added-field ion interaction         13.826538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30348E-02    rms(broyden)= 0.30348E-02
  rms(prec ) = 0.35234E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9738
  2.3534  2.3534  1.0101  1.0101  0.9678  0.9678  1.0229  1.0229  0.9006  0.6394
  0.6394  0.6359  0.6359  0.6560  0.4492  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48595712
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.81904542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51622531
  PAW double counting   =      7191.10142301    -7207.63824266
  entropy T*S    EENTRO =        -0.00433079
  eigenvalues    EBANDS =     -1068.42589387
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37400153 eV

  energy without entropy =     -157.36967075  energy(sigma->0) =     -157.37183614


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




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


    POTLOK:  cpu time      1.2399: real time      1.2491
    SETDIJ:  cpu time      0.0054: real time      0.0057
     EDDAV:  cpu time     15.6501: real time     15.7695
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1691: real time      2.1847
    MIXING:  cpu time      0.0635: real time      0.0644
    --------------------------------------------
      LOOP:  cpu time     19.1285: real time     19.2739

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1302321E-04  (-0.1161419E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3246221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060665      0.525001     -0.855580 electrons x Angstroem
 Tr[quadrupol]      -672.352331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189028 eV
 added-field ion interaction         13.827599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36912E-02    rms(broyden)= 0.36912E-02
  rms(prec ) = 0.42715E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0122
  3.0976  2.2118  1.0103  1.0103  0.9667  0.9667  1.2079  1.2079  0.9245  0.6433
  0.6433  0.6192  0.6192  0.6590  0.6590  0.4446  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48698959
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.77547110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51596121
  PAW double counting   =      7191.09276112    -7207.62959237
  entropy T*S    EENTRO =        -0.00428297
  eigenvalues    EBANDS =     -1068.47028580
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37401456 eV

  energy without entropy =     -157.36973159  energy(sigma->0) =     -157.37187307


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




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


    POTLOK:  cpu time      1.2393: real time      1.2463
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     16.3746: real time     16.5009
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.2878: real time      2.3016
    MIXING:  cpu time      0.1276: real time      0.1281
    --------------------------------------------
      LOOP:  cpu time     20.0336: real time     20.1812

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1227590E-04  (-0.4577542E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3246100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060764      0.525050     -0.855660 electrons x Angstroem
 Tr[quadrupol]      -672.351621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189064 eV
 added-field ion interaction         13.828892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35694E-02    rms(broyden)= 0.35694E-02
  rms(prec ) = 0.41277E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0799
  3.6539  1.0103  1.0103  1.8863  1.7507  1.7507  0.9644  0.9644  0.6439  0.6439
  0.9030  0.7914  0.7914  0.6338  0.6338  0.6415  0.4482  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.48824676
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.74715111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51578065
  PAW double counting   =      7191.09139933    -7207.62822059
  entropy T*S    EENTRO =        -0.00429207
  eigenvalues    EBANDS =     -1068.49969557
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37402683 eV

  energy without entropy =     -157.36973477  energy(sigma->0) =     -157.37188080


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




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


    POTLOK:  cpu time      1.4017: real time      1.4118
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     16.6782: real time     16.8064
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1723: real time      2.1865
    MIXING:  cpu time      0.0688: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time     20.3251: real time     20.4780

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2806887E-04  (-0.1967416E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3245615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.060988      0.525160     -0.855841 electrons x Angstroem
 Tr[quadrupol]      -672.350381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189143 eV
 added-field ion interaction         13.831807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31956E-02    rms(broyden)= 0.31956E-02
  rms(prec ) = 0.37008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3164
  7.9427  2.1831  2.1831  1.0103  1.0103  0.9643  0.9643  1.1813  1.1813  0.6432
  0.6432  0.8421  0.8421  0.6323  0.6323  0.7579  0.6333  0.4478  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49108282
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.67589320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51541892
  PAW double counting   =      7191.06867564    -7207.60547264
  entropy T*S    EENTRO =        -0.00431842
  eigenvalues    EBANDS =     -1068.57345379
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37405490 eV

  energy without entropy =     -157.36973648  energy(sigma->0) =     -157.37189569


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




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


    POTLOK:  cpu time      1.2583: real time      1.2651
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     18.8536: real time     19.0006
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1594: real time      2.1736
    MIXING:  cpu time      0.0730: real time      0.0734
    --------------------------------------------
      LOOP:  cpu time     22.3489: real time     22.5173

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4084452E-04  (-0.4485617E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3245048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061309      0.525319     -0.856100 electrons x Angstroem
 Tr[quadrupol]      -672.347962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189258 eV
 added-field ion interaction         13.835995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25351E-02    rms(broyden)= 0.25351E-02
  rms(prec ) = 0.29853E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3187
  7.8307  2.8683  1.0103  1.0103  1.5872  1.4685  1.4685  0.9640  0.9640  0.8656
  0.8656  0.6426  0.6426  0.6241  0.6241  0.7951  0.6892  0.6892  0.4473  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49515587
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.55253245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51484624
  PAW double counting   =      7191.05300941    -7207.58974482
  entropy T*S    EENTRO =        -0.00436156
  eigenvalues    EBANDS =     -1068.70037421
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37409575 eV

  energy without entropy =     -157.36973418  energy(sigma->0) =     -157.37191497


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




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


    POTLOK:  cpu time      1.2492: real time      1.2566
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     17.9865: real time     18.1269
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1802: real time      2.1945
    MIXING:  cpu time      0.0759: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time     21.4973: real time     21.6599

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1742135E-04  (-0.3317261E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3245956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061139      0.525235     -0.855963 electrons x Angstroem
 Tr[quadrupol]      -672.348980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189197 eV
 added-field ion interaction         13.833781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32107E-02    rms(broyden)= 0.32107E-02
  rms(prec ) = 0.37301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3710
  8.1172  3.4982  1.8727  1.8727  1.0103  1.0103  0.9642  0.9642  1.0351  1.0351
  0.9167  0.9167  0.6430  0.6430  0.9293  0.6286  0.6286  0.6703  0.6703  0.4475
  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49300251
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.59370765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51540289
  PAW double counting   =      7191.10730679    -7207.64409769
  entropy T*S    EENTRO =        -0.00431653
  eigenvalues    EBANDS =     -1068.65757441
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37407833 eV

  energy without entropy =     -157.36976179  energy(sigma->0) =     -157.37192006


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




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


    POTLOK:  cpu time      1.2472: real time      1.2539
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     15.9129: real time     16.0432
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1606: real time      2.1773
    MIXING:  cpu time      0.0798: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time     19.4056: real time     19.5600

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2441608E-04  (-0.1087661E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3245511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061309      0.525320     -0.856100 electrons x Angstroem
 Tr[quadrupol]      -672.351794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189258 eV
 added-field ion interaction         13.836002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31781E-02    rms(broyden)= 0.31781E-02
  rms(prec ) = 0.36464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4859
  9.8557  4.5908  1.0103  1.0103  1.6851  1.6851  1.4549  1.4549  0.9642  0.9642
  0.8992  0.8992  0.6429  0.6429  0.7914  0.7914  0.6282  0.6282  0.6635  0.6635
  0.4475  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49516273
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.56256321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51544530
  PAW double counting   =      7191.12074489    -7207.65754628
  entropy T*S    EENTRO =        -0.00432203
  eigenvalues    EBANDS =     -1068.69092992
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37410274 eV

  energy without entropy =     -157.36978072  energy(sigma->0) =     -157.37194173


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




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


    POTLOK:  cpu time      1.2551: real time      1.2634
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     17.4113: real time     17.5474
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1785: real time      2.1927
    MIXING:  cpu time      0.0800: real time      0.0804
    --------------------------------------------
      LOOP:  cpu time     20.9289: real time     21.0880

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2111830E-04  (-0.6239986E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3245468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061459      0.525394     -0.856221 electrons x Angstroem
 Tr[quadrupol]      -672.353219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189312 eV
 added-field ion interaction         13.837951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30523E-02    rms(broyden)= 0.30523E-02
  rms(prec ) = 0.35159E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5529
 11.2593  5.0554  1.8760  1.8760  1.0103  1.0103  1.3669  1.3669  0.9641  0.9641
  0.9485  0.9485  0.6429  0.6429  0.8392  0.8392  0.6274  0.6274  0.7173  0.7173
  0.6543  0.4475  0.3163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49705828
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.50756986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51522235
  PAW double counting   =      7191.11526115    -7207.65204680
  entropy T*S    EENTRO =        -0.00433012
  eigenvalues    EBANDS =     -1068.74762462
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37412386 eV

  energy without entropy =     -157.36979374  energy(sigma->0) =     -157.37195880


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




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


    POTLOK:  cpu time      1.2559: real time      1.2623
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     16.8084: real time     16.9402
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1592: real time      2.1734
    MIXING:  cpu time      0.0867: real time      0.0871
    --------------------------------------------
      LOOP:  cpu time     20.3182: real time     20.4710

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1987561E-04  (-0.2966336E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3244719 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061614      0.525470     -0.856346 electrons x Angstroem
 Tr[quadrupol]      -672.355434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189367 eV
 added-field ion interaction         13.839969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25082E-02    rms(broyden)= 0.25082E-02
  rms(prec ) = 0.28793E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6108
 12.5462  5.4610  1.0103  1.0103  1.8174  1.8174  1.5557  1.5557  0.9641  0.9641
  1.0161  1.0161  0.9169  0.9169  0.6429  0.6429  0.3163  0.6284  0.6284  0.7440
  0.7440  0.4475  0.6480  0.6480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49902070
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.47949971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51507249
  PAW double counting   =      7191.11596825    -7207.65273491
  entropy T*S    EENTRO =        -0.00436964
  eigenvalues    EBANDS =     -1068.77750670
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37414374 eV

  energy without entropy =     -157.36977409  energy(sigma->0) =     -157.37195892


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




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


    POTLOK:  cpu time      1.2611: real time      1.2695
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     15.6481: real time     15.7727
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1797: real time      2.1939
    MIXING:  cpu time      0.0885: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     19.1817: real time     19.3294

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1791264E-04  (-0.5076769E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3244671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.061738      0.525532     -0.856446 electrons x Angstroem
 Tr[quadrupol]      -672.358137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189411 eV
 added-field ion interaction         13.841587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24151E-02    rms(broyden)= 0.24151E-02
  rms(prec ) = 0.27816E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7803
 12.2550  9.5053  2.2549  2.2549  1.0103  1.0103  1.6953  1.6953  0.9641  0.9641
  1.0104  1.0104  0.9235  0.9235  0.6429  0.6429  0.3163  0.6278  0.6278  0.4475
  0.8632  0.7677  0.7677  0.6586  0.6691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50059515
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.44359809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51492600
  PAW double counting   =      7191.10733567    -7207.64409142
  entropy T*S    EENTRO =        -0.00437570
  eigenvalues    EBANDS =     -1068.81485902
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37416165 eV

  energy without entropy =     -157.36978595  energy(sigma->0) =     -157.37197380


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




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


    POTLOK:  cpu time      1.2766: real time      1.2848
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     15.7789: real time     15.9012
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1633: real time      2.1769
    MIXING:  cpu time      0.0944: real time      0.0949
    --------------------------------------------
      LOOP:  cpu time     19.3181: real time     19.4628

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4751202E-04  (-0.3634538E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3243681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062077      0.525700     -0.856719 electrons x Angstroem
 Tr[quadrupol]      -672.367635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189532 eV
 added-field ion interaction         13.846008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16252E-02    rms(broyden)= 0.16252E-02
  rms(prec ) = 0.18751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7914
 11.3263 11.3263  2.3575  2.3575  1.0103  1.0103  1.6999  1.6999  0.9641  0.9641
  1.0894  1.0894  0.9244  0.9244  0.6429  0.6429  0.3163  0.6279  0.6279  0.4475
  0.8384  0.8384  0.8247  0.6879  0.6879  0.6509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50489527
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.37727660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51472417
  PAW double counting   =      7191.10038776    -7207.63711902
  entropy T*S    EENTRO =        -0.00443141
  eigenvalues    EBANDS =     -1068.88529510
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37420916 eV

  energy without entropy =     -157.36977775  energy(sigma->0) =     -157.37199346


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




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


    POTLOK:  cpu time      1.2881: real time      1.2953
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     16.2325: real time     16.3670
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1736: real time      2.1898
    MIXING:  cpu time      0.0950: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time     19.7961: real time     19.9544

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2673368E-04  (-0.7022357E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062272      0.525796     -0.856877 electrons x Angstroem
 Tr[quadrupol]      -672.372389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189602 eV
 added-field ion interaction         13.848555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10505E-02    rms(broyden)= 0.10505E-02
  rms(prec ) = 0.12084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9816
 13.5484 13.5484  2.7732  2.7732  1.0103  1.0103  1.8250  1.8250  0.9641  0.9641
  1.3721  0.9977  0.9977  0.6429  0.6429  1.0053  1.0053  0.9044  0.9044  0.3163
  0.6278  0.6278  0.4475  0.7307  0.7307  0.6536  0.6536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50737190
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.34506071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51460297
  PAW double counting   =      7191.09574169    -7207.63246841
  entropy T*S    EENTRO =        -0.00447185
  eigenvalues    EBANDS =     -1068.91985725
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37423589 eV

  energy without entropy =     -157.36976404  energy(sigma->0) =     -157.37199997


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




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


    POTLOK:  cpu time      1.2897: real time      1.2968
    SETDIJ:  cpu time      0.0043: real time      0.0045
     EDDAV:  cpu time     15.6304: real time     15.7548
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1660: real time      2.1807
    MIXING:  cpu time      0.1026: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time     19.1935: real time     19.3408

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2229177E-04  (-0.1000704E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3243050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062429      0.525874     -0.857003 electrons x Angstroem
 Tr[quadrupol]      -672.378528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189658 eV
 added-field ion interaction         13.850595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11102E-02    rms(broyden)= 0.11102E-02
  rms(prec ) = 0.12849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1758
 16.3091 16.3091  3.5383  2.7309  1.0103  1.0103  1.7513  1.7513  1.7261  0.9641
  0.9641  1.1244  1.1244  0.9426  0.9426  0.6429  0.6429  0.8929  0.8929  0.3163
  0.6278  0.6278  0.4475  0.8366  0.7409  0.7409  0.6570  0.6570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.50935607
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.31159135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51449835
  PAW double counting   =      7191.09385185    -7207.63058488
  entropy T*S    EENTRO =        -0.00446713
  eigenvalues    EBANDS =     -1068.95522686
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37425819 eV

  energy without entropy =     -157.36979106  energy(sigma->0) =     -157.37202462


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




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


    POTLOK:  cpu time      1.2879: real time      1.2943
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     15.6519: real time     15.7737
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1691: real time      2.1841
    MIXING:  cpu time      0.1018: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time     19.2149: real time     19.3585

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4435028E-04  (-0.1133389E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062752      0.526033     -0.857263 electrons x Angstroem
 Tr[quadrupol]      -672.387582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189773 eV
 added-field ion interaction         13.854804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38201E-03    rms(broyden)= 0.38201E-03
  rms(prec ) = 0.43760E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2325
 17.2445 17.2445  4.2417  2.7148  1.0103  1.0103  1.8715  1.7348  1.7348  0.9641
  0.9641  1.2439  1.2439  0.9379  0.9379  0.6429  0.6429  0.3163  0.8840  0.8840
  0.8949  0.8949  0.6278  0.6278  0.4475  0.7352  0.7352  0.6548  0.6548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51344957
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.25868350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51427143
  PAW double counting   =      7191.08784984    -7207.62457362
  entropy T*S    EENTRO =        -0.00451955
  eigenvalues    EBANDS =     -1069.01200247
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37430254 eV

  energy without entropy =     -157.36978299  energy(sigma->0) =     -157.37204276


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




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


    POTLOK:  cpu time      1.2855: real time      1.2924
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     16.9504: real time     17.0828
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1609: real time      2.1746
    MIXING:  cpu time      0.1081: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time     20.5105: real time     20.6645

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1082504E-04  (-0.2169904E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062829      0.526072     -0.857326 electrons x Angstroem
 Tr[quadrupol]      -672.391386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189800 eV
 added-field ion interaction         13.855810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69743E-03    rms(broyden)= 0.69743E-03
  rms(prec ) = 0.81575E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3808
 25.0583 13.8120  5.1861  2.7218  1.0103  1.0103  1.7348  1.7348  1.6065  0.9641
  0.9641  1.4296  1.2754  1.2754  0.9415  0.9415  0.6429  0.6429  0.9817  0.9817
  0.3163  0.8682  0.8682  0.6278  0.6278  0.4475  0.7239  0.7239  0.6523  0.6523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51442816
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.23131727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51413949
  PAW double counting   =      7191.08723260    -7207.62394797
  entropy T*S    EENTRO =        -0.00449622
  eigenvalues    EBANDS =     -1069.04025791
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37431336 eV

  energy without entropy =     -157.36981714  energy(sigma->0) =     -157.37206525


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




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


    POTLOK:  cpu time      1.2846: real time      1.2912
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     15.6437: real time     15.7602
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1746: real time      2.1916
    MIXING:  cpu time      0.1108: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time     19.2207: real time     19.3616

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2250661E-04  (-0.2579468E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062992      0.526152     -0.857457 electrons x Angstroem
 Tr[quadrupol]      -672.397494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189859 eV
 added-field ion interaction         13.857932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50189E-03    rms(broyden)= 0.50189E-03
  rms(prec ) = 0.58648E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4172
 26.5598 13.9458  5.5934  2.8730  1.0103  1.0103  1.7166  1.7166  1.8338  1.8338
  0.9641  0.9641  1.3102  1.3102  0.9456  0.9456  0.6429  0.6429  0.3163  0.9071
  0.9071  0.6278  0.6278  0.8465  0.8465  0.4475  0.8259  0.7260  0.7260  0.6542
  0.6542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51649241
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.20188346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51397586
  PAW double counting   =      7191.08664606    -7207.62334356
  entropy T*S    EENTRO =        -0.00451034
  eigenvalues    EBANDS =     -1069.07161861
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37433587 eV

  energy without entropy =     -157.36982553  energy(sigma->0) =     -157.37208070


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




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


    POTLOK:  cpu time      1.2915: real time      1.3002
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     15.6130: real time     15.7534
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.1561: real time      2.1735
    MIXING:  cpu time      0.1160: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     19.1810: real time     19.3482

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1045875E-04  (-0.1917364E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063066      0.526189     -0.857517 electrons x Angstroem
 Tr[quadrupol]      -672.403954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189885 eV
 added-field ion interaction         13.858903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52625E-03    rms(broyden)= 0.52625E-03
  rms(prec ) = 0.62315E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5123
 29.4831 13.6180  6.2297  3.2984  1.0103  1.0103  2.0423  2.0423  1.8000  1.8000
  0.9641  0.9641  1.3628  1.3628  1.0356  1.0356  0.9438  0.9438  0.6429  0.6429
  0.3163  0.8973  0.8973  0.6278  0.6278  0.4475  0.8584  0.7274  0.7274  0.7320
  0.6507  0.6507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51743622
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.18607799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51388118
  PAW double counting   =      7191.08626205    -7207.62294246
  entropy T*S    EENTRO =        -0.00450886
  eigenvalues    EBANDS =     -1069.08830224
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37434633 eV

  energy without entropy =     -157.36983747  energy(sigma->0) =     -157.37209190


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




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


    POTLOK:  cpu time      1.2891: real time      1.2983
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     15.8844: real time     16.0176
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      2.1673: real time      2.1870
    MIXING:  cpu time      0.1215: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time     19.4710: real time     19.6337

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.7514021E-05  (-0.3042571E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063119      0.526216     -0.857560 electrons x Angstroem
 Tr[quadrupol]      -672.412282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189904 eV
 added-field ion interaction         13.859599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39835E-03    rms(broyden)= 0.39835E-03
  rms(prec ) = 0.46625E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5805
 32.3447 12.8336  7.1988  3.5256  2.5175  1.0103  1.0103  1.6913  1.6913  0.9641
  0.9641  1.5422  1.5422  1.3800  1.3800  1.1743  0.6429  0.6429  0.9452  0.9452
  0.3163  0.9345  0.9345  0.6278  0.6278  0.4475  0.8638  0.8638  0.8432  0.7238
  0.7238  0.6522  0.6522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51811351
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.18707700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51387287
  PAW double counting   =      7191.08513559    -7207.62180177
  entropy T*S    EENTRO =        -0.00451789
  eigenvalues    EBANDS =     -1069.08798492
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37435384 eV

  energy without entropy =     -157.36983595  energy(sigma->0) =     -157.37209490


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




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


    POTLOK:  cpu time      1.2917: real time      1.2980
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     15.6619: real time     15.7853
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1603: real time      2.1789
    MIXING:  cpu time      0.1300: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     19.2481: real time     19.3974

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5877550E-05  (-0.1961123E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063161      0.526236     -0.857594 electrons x Angstroem
 Tr[quadrupol]      -672.419681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189919 eV
 added-field ion interaction         13.860140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42430E-03    rms(broyden)= 0.42430E-03
  rms(prec ) = 0.50215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6224
 33.0455 13.3995  7.7756  4.3722  2.3002  1.0103  1.0103  1.7880  1.7880  1.8719
  1.8719  0.9641  0.9641  1.3286  1.3286  0.6429  0.6429  0.9472  0.9472  1.0974
  0.9374  0.9374  0.3163  0.6278  0.6278  0.4475  0.8856  0.8856  0.8994  0.7300
  0.7300  0.7374  0.6514  0.6514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51863954
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.17853143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51381822
  PAW double counting   =      7191.08336845    -7207.62002808
  entropy T*S    EENTRO =        -0.00451654
  eigenvalues    EBANDS =     -1069.09701565
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37435972 eV

  energy without entropy =     -157.36984317  energy(sigma->0) =     -157.37210145


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      1.2891: real time      1.2979
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     15.6341: real time     15.7589
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1739: real time      2.1962
    MIXING:  cpu time      0.1272: real time      0.1282
    --------------------------------------------
      LOOP:  cpu time     19.2287: real time     19.3856

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.7690348E-05  (-0.2868305E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.063105      0.526209     -0.857549 electrons x Angstroem
 Tr[quadrupol]      -672.426673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189899 eV
 added-field ion interaction         13.859414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31966E-03    rms(broyden)= 0.31966E-03
  rms(prec ) = 0.37826E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6368
 32.8082 14.5509  7.6054  5.3139  2.3415  2.3415  1.0103  1.0103  1.8152  1.8152
  1.8129  0.9641  0.9641  1.3420  1.3420  1.0687  1.0687  0.9468  0.9468  0.6429
  0.6429  0.9241  0.9241  0.3163  0.6278  0.6278  0.4475  0.8235  0.8235  0.8339
  0.8339  0.7243  0.7243  0.6520  0.6520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51793371
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.20020414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51391428
  PAW double counting   =      7191.08636528    -7207.62303583
  entropy T*S    EENTRO =        -0.00452349
  eigenvalues    EBANDS =     -1069.07470761
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37435203 eV

  energy without entropy =     -157.36982854  energy(sigma->0) =     -157.37209028


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      1.2873: real time      1.2952
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     15.6186: real time     15.7605
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1581: real time      2.1716
    MIXING:  cpu time      0.1367: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time     19.2072: real time     19.3712

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.2462693E-04  (-0.3767143E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242866 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062926      0.526120     -0.857404 electrons x Angstroem
 Tr[quadrupol]      -672.432240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189835 eV
 added-field ion interaction         13.857074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79744E-03    rms(broyden)= 0.79744E-03
  rms(prec ) = 0.93736E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7202
 33.6801 15.5654  8.6901  5.8968  2.6231  2.5464  1.0103  1.0103  1.8421  1.8421
  0.9641  0.9641  1.5803  1.5803  1.3494  1.3494  1.3356  0.6429  0.6429  0.9565
  0.9565  0.3163  0.9571  0.9571  0.4475  0.6278  0.6278  0.8578  0.8578  0.8663
  0.8663  0.7312  0.7312  0.7523  0.6513  0.6513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51565782
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.23536919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51408516
  PAW double counting   =      7191.09155865    -7207.62825067
  entropy T*S    EENTRO =        -0.00449031
  eigenvalues    EBANDS =     -1069.03742463
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37432740 eV

  energy without entropy =     -157.36983709  energy(sigma->0) =     -157.37208225


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.2921: real time      1.2985
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     16.5216: real time     16.6682
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1741: real time      2.1899
    MIXING:  cpu time      0.1398: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time     20.1323: real time     20.3020

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.2419623E-05  (-0.6681972E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3243031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062907      0.526110     -0.857389 electrons x Angstroem
 Tr[quadrupol]      -672.439891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189828 eV
 added-field ion interaction         13.856828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90679E-03    rms(broyden)= 0.90679E-03
  rms(prec ) = 0.10642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6908
 34.0344 15.8448  9.1583  5.7760  2.6645  2.6645  1.0103  1.0103  1.8300  1.8300
  1.7295  1.7295  0.9641  0.9641  1.3230  1.3230  0.6429  0.6429  0.9546  0.9546
  1.0849  0.9577  0.9577  0.3163  0.6278  0.6278  0.4475  0.8519  0.8519  0.8556
  0.8556  0.7429  0.7429  0.7125  0.6488  0.6488  0.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51541823
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.24003048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51408198
  PAW double counting   =      7191.09160552    -7207.62830057
  entropy T*S    EENTRO =        -0.00448312
  eigenvalues    EBANDS =     -1069.03252231
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37432498 eV

  energy without entropy =     -157.36984186  energy(sigma->0) =     -157.37208342


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      1.2970: real time      1.3078
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     17.0981: real time     17.2463
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.1653: real time      2.1811
    MIXING:  cpu time      0.1442: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time     20.7088: real time     20.8844

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1058263E-05  (-0.1947493E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3243055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062914      0.526114     -0.857394 electrons x Angstroem
 Tr[quadrupol]      -672.445404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189831 eV
 added-field ion interaction         13.856918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93282E-03    rms(broyden)= 0.93282E-03
  rms(prec ) = 0.10919E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7117
 34.7366 16.0724  9.4996  5.9728  3.1534  2.5838  1.0103  1.0103  1.8723  1.8723
  0.9641  0.9641  1.5457  1.5457  1.4716  1.4716  1.1900  1.1900  0.6429  0.6429
  0.9890  0.9890  0.9593  0.9593  0.3163  0.9348  0.8683  0.8683  0.6278  0.6278
  0.4475  0.7928  0.7928  0.7272  0.7272  0.6512  0.6512  0.7027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51550595
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.24028545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51405949
  PAW double counting   =      7191.09103143    -7207.62772709
  entropy T*S    EENTRO =        -0.00448173
  eigenvalues    EBANDS =     -1069.03233441
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37432604 eV

  energy without entropy =     -157.36984431  energy(sigma->0) =     -157.37208518


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      1.2904: real time      1.2992
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     15.6631: real time     15.7826
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     16.9578: real time     17.0861

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.4528247E-06  (-0.7288432E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3243055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062910      0.526112     -0.857391 electrons x Angstroem
 Tr[quadrupol]      -672.457673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189829 eV
 added-field ion interaction         13.856868 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.51545708
  Ewald energy   TEWEN  =     48246.88978031
  -Hartree energ DENC   =    -51027.24143211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.51400379
  PAW double counting   =      7191.08833306    -7207.62502440
  entropy T*S    EENTRO =        -0.00448190
  eigenvalues    EBANDS =     -1069.03108688
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.37432559 eV

  energy without entropy =     -157.36984369  energy(sigma->0) =     -157.37208464


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




 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 -63.7063       2 -57.6915       3 -62.3353       4 -58.9607       5 -61.2023
       6 -57.1742       7 -60.0960       8 -64.4146       9 -43.1478      10 -41.2347
      11 -46.4848      12 -45.4150      13 -48.6987      14 -41.9602      15 -48.0130
      16 -44.2972      17 -75.9344      18 -73.6766      19 -77.1726      20 -72.5360
      21 -71.2648      22 -70.7506      23 -74.7826      24 -77.9026
 
 
 
 E-fermi :  -5.5954     XC(G=0):  -1.9316     alpha+bet : -0.8449

 Fermi energy:        -5.5953664530

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.0267      2.00000
      2     -26.2890      2.00000
      3     -25.0588      2.00000
      4     -23.9078      2.00000
      5     -22.8041      2.00000
      6     -21.6507      2.00000
      7     -20.4069      2.00000
      8     -19.8681      2.00000
      9     -18.8438      2.00000
     10     -18.1503      2.00000
     11     -16.9239      2.00000
     12     -15.8632      2.00000
     13     -14.7528      2.00000
     14     -13.6083      2.00000
     15     -13.2418      2.00000
     16     -13.1719      2.00000
     17     -12.9774      2.00000
     18     -12.4295      2.00000
     19     -12.3994      2.00000
     20     -12.2534      2.00000
     21     -12.2411      2.00000
     22     -11.6673      2.00000
     23     -11.1958      2.00000
     24     -11.0745      2.00000
     25     -11.0262      2.00000
     26     -10.0496      2.00000
     27      -9.9257      2.00000
     28      -9.8627      2.00000
     29      -8.9315      2.00000
     30      -8.8126      2.00000
     31      -8.7680      2.00000
     32      -7.8453      2.00000
     33      -7.6640      2.00000
     34      -7.6279      2.00000
     35      -6.4711      2.00000
     36      -6.4383      2.00000
     37      -6.3529      2.00000
     38      -5.7662      2.00000
     39      -5.6999      2.00000
     40      -5.6365      1.99633
     41      -5.6222      1.94244
     42      -5.5859      0.50445
     43      -5.2232      0.00000
     44      -5.0371      0.00000
     45      -4.7856      0.00000
     46      -4.5037      0.00000
     47      -4.2602      0.00000
     48      -4.1852      0.00000
     49      -3.8086      0.00000
     50      -3.4338      0.00000
     51      -2.9163      0.00000
     52      -2.8557      0.00000
     53      -2.8125      0.00000
     54      -2.0784      0.00000
     55      -1.9502      0.00000
     56      -1.7766      0.00000

 k-point     2 :       0.2000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -27.0254      2.00000
      2     -26.2893      2.00000
      3     -25.0587      2.00000
      4     -23.9077      2.00000
      5     -22.8040      2.00000
      6     -21.6506      2.00000
      7     -20.4063      2.00000
      8     -19.8692      2.00000
      9     -18.8462      2.00000
     10     -18.1572      2.00000
     11     -16.9303      2.00000
     12     -15.8701      2.00000
     13     -14.7599      2.00000
     14     -13.6162      2.00000
     15     -13.2635      2.00000
     16     -13.1112      2.00000
     17     -12.9922      2.00000
     18     -12.4310      2.00000
     19     -12.4069      2.00000
     20     -12.2514      2.00000
     21     -12.2181      2.00000
     22     -11.6730      2.00000
     23     -11.2084      2.00000
     24     -11.0422      2.00000
     25     -11.0244      2.00000
     26     -10.0639      2.00000
     27      -9.8888      2.00000
     28      -9.8665      2.00000
     29      -8.9445      2.00000
     30      -8.7817      2.00000
     31      -8.7681      2.00000
     32      -7.8594      2.00000
     33      -7.6363      2.00000
     34      -7.6245      2.00000
     35      -6.4977      2.00000
     36      -6.4125      2.00000
     37      -6.3507      2.00000
     38      -5.7597      2.00000
     39      -5.7004      2.00000
     40      -5.6331      1.99239
     41      -5.5362      0.00003
     42      -5.3574      0.00000
     43      -5.2589      0.00000
     44      -4.9592      0.00000
     45      -4.5826      0.00000
     46      -4.3854      0.00000
     47      -4.2699      0.00000
     48      -4.0695      0.00000
     49      -3.5984      0.00000
     50      -3.3596      0.00000
     51      -2.9622      0.00000
     52      -2.8745      0.00000
     53      -2.6624      0.00000
     54      -2.1020      0.00000
     55      -1.9209      0.00000
     56      -1.9102      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -27.0233      2.00000
      2     -26.2898      2.00000
      3     -25.0585      2.00000
      4     -23.9075      2.00000
      5     -22.8040      2.00000
      6     -21.6506      2.00000
      7     -20.4053      2.00000
      8     -19.8711      2.00000
      9     -18.8500      2.00000
     10     -18.1684      2.00000
     11     -16.9405      2.00000
     12     -15.8815      2.00000
     13     -14.7717      2.00000
     14     -13.6295      2.00000
     15     -13.2655      2.00000
     16     -13.0452      2.00000
     17     -13.0121      2.00000
     18     -12.4300      2.00000
     19     -12.4191      2.00000
     20     -12.2488      2.00000
     21     -12.1891      2.00000
     22     -11.6825      2.00000
     23     -11.2138      2.00000
     24     -11.0367      2.00000
     25     -10.9899      2.00000
     26     -10.0717      2.00000
     27      -9.8734      2.00000
     28      -9.8427      2.00000
     29      -8.9513      2.00000
     30      -8.7820      2.00000
     31      -8.7317      2.00000
     32      -7.8724      2.00000
     33      -7.6343      2.00000
     34      -7.5859      2.00000
     35      -6.5147      2.00000
     36      -6.4064      2.00000
     37      -6.3399      2.00000
     38      -5.7448      2.00000
     39      -5.7018      2.00000
     40      -5.6262      1.97098
     41      -5.5609      0.01469
     42      -5.0965      0.00000
     43      -4.7842      0.00000
     44      -4.6681      0.00000
     45      -4.3779      0.00000
     46      -4.1949      0.00000
     47      -3.8248      0.00000
     48      -3.5530      0.00000
     49      -3.5189      0.00000
     50      -3.4643      0.00000
     51      -3.1725      0.00000
     52      -3.0659      0.00000
     53      -2.9215      0.00000
     54      -2.7067      0.00000
     55      -2.6404      0.00000
     56      -2.3191      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0256      2.00000
      2     -26.2895      2.00000
      3     -25.0589      2.00000
      4     -23.9078      2.00000
      5     -22.8042      2.00000
      6     -21.6508      2.00000
      7     -20.4064      2.00000
      8     -19.8693      2.00000
      9     -18.8439      2.00000
     10     -18.1550      2.00000
     11     -16.9297      2.00000
     12     -15.8699      2.00000
     13     -14.7603      2.00000
     14     -13.6164      2.00000
     15     -13.2685      2.00000
     16     -13.1128      2.00000
     17     -12.9868      2.00000
     18     -12.4285      2.00000
     19     -12.4068      2.00000
     20     -12.2478      2.00000
     21     -12.2208      2.00000
     22     -11.6741      2.00000
     23     -11.2023      2.00000
     24     -11.0527      2.00000
     25     -11.0175      2.00000
     26     -10.0581      2.00000
     27      -9.8984      2.00000
     28      -9.8594      2.00000
     29      -8.9387      2.00000
     30      -8.7933      2.00000
     31      -8.7595      2.00000
     32      -7.8561      2.00000
     33      -7.6431      2.00000
     34      -7.6185      2.00000
     35      -6.4801      2.00000
     36      -6.4281      2.00000
     37      -6.3530      2.00000
     38      -5.7560      2.00000
     39      -5.7006      2.00000
     40      -5.6290      1.98253
     41      -5.5619      0.01782
     42      -5.3940      0.00000
     43      -5.2598      0.00000
     44      -4.9880      0.00000
     45      -4.6170      0.00000
     46      -4.4242      0.00000
     47      -4.2696      0.00000
     48      -4.1014      0.00000
     49      -3.6147      0.00000
     50      -3.3667      0.00000
     51      -2.9895      0.00000
     52      -2.8852      0.00000
     53      -2.6868      0.00000
     54      -2.4965      0.00000
     55      -2.2655      0.00000
     56      -1.9826      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0255      2.00000
      2     -26.2895      2.00000
      3     -25.0589      2.00000
      4     -23.9078      2.00000
      5     -22.8042      2.00000
      6     -21.6508      2.00000
      7     -20.4065      2.00000
      8     -19.8693      2.00000
      9     -18.8465      2.00000
     10     -18.1520      2.00000
     11     -16.9229      2.00000
     12     -15.8631      2.00000
     13     -14.7539      2.00000
     14     -13.6105      2.00000
     15     -13.2313      2.00000
     16     -13.1914      2.00000
     17     -13.0089      2.00000
     18     -12.4150      2.00000
     19     -12.3989      2.00000
     20     -12.2649      2.00000
     21     -12.2158      2.00000
     22     -11.6674      2.00000
     23     -11.1886      2.00000
     24     -11.0742      2.00000
     25     -11.0241      2.00000
     26     -10.0443      2.00000
     27      -9.9264      2.00000
     28      -9.8621      2.00000
     29      -8.9248      2.00000
     30      -8.8139      2.00000
     31      -8.7668      2.00000
     32      -7.8422      2.00000
     33      -7.6676      2.00000
     34      -7.6189      2.00000
     35      -6.4780      2.00000
     36      -6.4267      2.00000
     37      -6.3543      2.00000
     38      -5.7479      2.00000
     39      -5.7003      2.00000
     40      -5.6252      1.96527
     41      -5.4894      0.00000
     42      -5.3678      0.00000
     43      -5.2013      0.00000
     44      -5.0134      0.00000
     45      -4.5999      0.00000
     46      -4.3975      0.00000
     47      -4.1859      0.00000
     48      -4.1362      0.00000
     49      -3.6841      0.00000
     50      -3.4013      0.00000
     51      -2.9513      0.00000
     52      -2.8944      0.00000
     53      -2.6819      0.00000
     54      -2.0842      0.00000
     55      -2.0789      0.00000
     56      -1.8718      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0237      2.00000
      2     -26.2898      2.00000
      3     -25.0587      2.00000
      4     -23.9077      2.00000
      5     -22.8041      2.00000
      6     -21.6507      2.00000
      7     -20.4057      2.00000
      8     -19.8708      2.00000
      9     -18.8503      2.00000
     10     -18.1601      2.00000
     11     -16.9294      2.00000
     12     -15.8703      2.00000
     13     -14.7609      2.00000
     14     -13.6189      2.00000
     15     -13.2535      2.00000
     16     -13.1324      2.00000
     17     -13.0310      2.00000
     18     -12.4179      2.00000
     19     -12.4042      2.00000
     20     -12.2467      2.00000
     21     -12.2051      2.00000
     22     -11.6731      2.00000
     23     -11.1978      2.00000
     24     -11.0369      2.00000
     25     -11.0300      2.00000
     26     -10.0551      2.00000
     27      -9.8867      2.00000
     28      -9.8710      2.00000
     29      -8.9351      2.00000
     30      -8.7812      2.00000
     31      -8.7695      2.00000
     32      -7.8545      2.00000
     33      -7.6363      2.00000
     34      -7.6195      2.00000
     35      -6.5008      2.00000
     36      -6.4136      2.00000
     37      -6.3441      2.00000
     38      -5.7334      2.00000
     39      -5.7005      2.00000
     40      -5.6207      1.92732
     41      -5.4138      0.00000
     42      -5.1496      0.00000
     43      -4.8863      0.00000
     44      -4.8799      0.00000
     45      -4.3317      0.00000
     46      -4.2319      0.00000
     47      -4.0393      0.00000
     48      -3.7576      0.00000
     49      -3.5226      0.00000
     50      -3.2358      0.00000
     51      -3.0135      0.00000
     52      -2.8746      0.00000
     53      -2.8645      0.00000
     54      -2.7148      0.00000
     55      -2.5831      0.00000
     56      -2.3379      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -27.0228      2.00000
      2     -26.2901      2.00000
      3     -25.0586      2.00000
      4     -23.9076      2.00000
      5     -22.8041      2.00000
      6     -21.6507      2.00000
      7     -20.4051      2.00000
      8     -19.8718      2.00000
      9     -18.8501      2.00000
     10     -18.1680      2.00000
     11     -16.9400      2.00000
     12     -15.8816      2.00000
     13     -14.7717      2.00000
     14     -13.6299      2.00000
     15     -13.2635      2.00000
     16     -13.0564      2.00000
     17     -13.0241      2.00000
     18     -12.4272      2.00000
     19     -12.4174      2.00000
     20     -12.2412      2.00000
     21     -12.1851      2.00000
     22     -11.6835      2.00000
     23     -11.2071      2.00000
     24     -11.0422      2.00000
     25     -10.9873      2.00000
     26     -10.0654      2.00000
     27      -9.8780      2.00000
     28      -9.8398      2.00000
     29      -8.9459      2.00000
     30      -8.7848      2.00000
     31      -8.7290      2.00000
     32      -7.8688      2.00000
     33      -7.6364      2.00000
     34      -7.5828      2.00000
     35      -6.5098      2.00000
     36      -6.4175      2.00000
     37      -6.3334      2.00000
     38      -5.7334      2.00000
     39      -5.7023      2.00000
     40      -5.6180      1.89016
     41      -5.5216      0.00000
     42      -5.0735      0.00000
     43      -4.7507      0.00000
     44      -4.3680      0.00000
     45      -4.0675      0.00000
     46      -3.9379      0.00000
     47      -3.9135      0.00000
     48      -3.7348      0.00000
     49      -3.3714      0.00000
     50      -3.3018      0.00000
     51      -3.2082      0.00000
     52      -3.1955      0.00000
     53      -3.0899      0.00000
     54      -3.0488      0.00000
     55      -2.8407      0.00000
     56      -2.6801      0.00000

 k-point     8 :      -0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -27.0239      2.00000
      2     -26.2899      2.00000
      3     -25.0587      2.00000
      4     -23.9077      2.00000
      5     -22.8041      2.00000
      6     -21.6507      2.00000
      7     -20.4056      2.00000
      8     -19.8709      2.00000
      9     -18.8461      2.00000
     10     -18.1649      2.00000
     11     -16.9402      2.00000
     12     -15.8812      2.00000
     13     -14.7711      2.00000
     14     -13.6278      2.00000
     15     -13.2755      2.00000
     16     -13.0422      2.00000
     17     -12.9983      2.00000
     18     -12.4333      2.00000
     19     -12.4201      2.00000
     20     -12.2451      2.00000
     21     -12.1883      2.00000
     22     -11.6838      2.00000
     23     -11.2135      2.00000
     24     -11.0398      2.00000
     25     -10.9885      2.00000
     26     -10.0707      2.00000
     27      -9.8731      2.00000
     28      -9.8417      2.00000
     29      -8.9511      2.00000
     30      -8.7811      2.00000
     31      -8.7311      2.00000
     32      -7.8715      2.00000
     33      -7.6356      2.00000
     34      -7.5857      2.00000
     35      -6.5034      2.00000
     36      -6.4138      2.00000
     37      -6.3438      2.00000
     38      -5.7497      2.00000
     39      -5.7014      2.00000
     40      -5.6248      1.96284
     41      -5.5583      0.00884
     42      -5.1766      0.00000
     43      -4.9605      0.00000
     44      -4.8152      0.00000
     45      -4.4744      0.00000
     46      -4.3423      0.00000
     47      -4.0919      0.00000
     48      -3.7132      0.00000
     49      -3.4637      0.00000
     50      -3.1871      0.00000
     51      -3.0824      0.00000
     52      -3.0776      0.00000
     53      -2.9270      0.00000
     54      -2.6517      0.00000
     55      -2.5327      0.00000
     56      -2.3762      0.00000

 k-point     9 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -27.0238      2.00000
      2     -26.2903      2.00000
      3     -25.0589      2.00000
      4     -23.9079      2.00000
      5     -22.8044      2.00000
      6     -21.6510      2.00000
      7     -20.4056      2.00000
      8     -19.8713      2.00000
      9     -18.8441      2.00000
     10     -18.1625      2.00000
     11     -16.9389      2.00000
     12     -15.8807      2.00000
     13     -14.7724      2.00000
     14     -13.6290      2.00000
     15     -13.2776      2.00000
     16     -13.0580      2.00000
     17     -12.9950      2.00000
     18     -12.4295      2.00000
     19     -12.4185      2.00000
     20     -12.2426      2.00000
     21     -12.1820      2.00000
     22     -11.6850      2.00000
     23     -11.2091      2.00000
     24     -11.0399      2.00000
     25     -10.9843      2.00000
     26     -10.0677      2.00000
     27      -9.8754      2.00000
     28      -9.8366      2.00000
     29      -8.9473      2.00000
     30      -8.7834      2.00000
     31      -8.7268      2.00000
     32      -7.8707      2.00000
     33      -7.6333      2.00000
     34      -7.5820      2.00000
     35      -6.4952      2.00000
     36      -6.4224      2.00000
     37      -6.3399      2.00000
     38      -5.7371      2.00000
     39      -5.7044      2.00000
     40      -5.6174      1.88113
     41      -5.5845      0.44022
     42      -5.1453      0.00000
     43      -4.8449      0.00000
     44      -4.8141      0.00000
     45      -4.4541      0.00000
     46      -4.2863      0.00000
     47      -3.9662      0.00000
     48      -3.8489      0.00000
     49      -3.7284      0.00000
     50      -3.5923      0.00000
     51      -3.2300      0.00000
     52      -3.1206      0.00000
     53      -3.0355      0.00000
     54      -2.9069      0.00000
     55      -2.7321      0.00000
     56      -2.4824      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -27.0241      2.00000
      2     -26.2901      2.00000
      3     -25.0589      2.00000
      4     -23.9079      2.00000
      5     -22.8044      2.00000
      6     -21.6510      2.00000
      7     -20.4058      2.00000
      8     -19.8709      2.00000
      9     -18.8467      2.00000
     10     -18.1565      2.00000
     11     -16.9284      2.00000
     12     -15.8700      2.00000
     13     -14.7615      2.00000
     14     -13.6189      2.00000
     15     -13.2607      2.00000
     16     -13.1339      2.00000
     17     -13.0245      2.00000
     18     -12.4165      2.00000
     19     -12.4042      2.00000
     20     -12.2499      2.00000
     21     -12.1972      2.00000
     22     -11.6748      2.00000
     23     -11.1899      2.00000
     24     -11.0587      2.00000
     25     -11.0117      2.00000
     26     -10.0478      2.00000
     27      -9.9039      2.00000
     28      -9.8558      2.00000
     29      -8.9280      2.00000
     30      -8.8000      2.00000
     31      -8.7534      2.00000
     32      -7.8508      2.00000
     33      -7.6498      2.00000
     34      -7.6057      2.00000
     35      -6.4752      2.00000
     36      -6.4361      2.00000
     37      -6.3465      2.00000
     38      -5.7295      2.00000
     39      -5.7029      2.00000
     40      -5.6112      1.73813
     41      -5.4462      0.00000
     42      -5.1599      0.00000
     43      -4.9925      0.00000
     44      -4.9389      0.00000
     45      -4.4117      0.00000
     46      -4.2450      0.00000
     47      -4.1421      0.00000
     48      -3.8351      0.00000
     49      -3.5211      0.00000
     50      -3.2723      0.00000
     51      -3.0562      0.00000
     52      -3.0074      0.00000
     53      -2.9080      0.00000
     54      -2.6976      0.00000
     55      -2.6178      0.00000
     56      -2.4394      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -27.0236      2.00000
      2     -26.2901      2.00000
      3     -25.0589      2.00000
      4     -23.9079      2.00000
      5     -22.8043      2.00000
      6     -21.6510      2.00000
      7     -20.4057      2.00000
      8     -19.8712      2.00000
      9     -18.8507      2.00000
     10     -18.1547      2.00000
     11     -16.9219      2.00000
     12     -15.8635      2.00000
     13     -14.7540      2.00000
     14     -13.6125      2.00000
     15     -13.2224      2.00000
     16     -13.2166      2.00000
     17     -13.0536      2.00000
     18     -12.4107      2.00000
     19     -12.3910      2.00000
     20     -12.2424      2.00000
     21     -12.2088      2.00000
     22     -11.6682      2.00000
     23     -11.1720      2.00000
     24     -11.0699      2.00000
     25     -11.0350      2.00000
     26     -10.0296      2.00000
     27      -9.9220      2.00000
     28      -9.8724      2.00000
     29      -8.9107      2.00000
     30      -8.8063      2.00000
     31      -8.7767      2.00000
     32      -7.8339      2.00000
     33      -7.6601      2.00000
     34      -7.6226      2.00000
     35      -6.4681      2.00000
     36      -6.4376      2.00000
     37      -6.3520      2.00000
     38      -5.7165      2.00000
     39      -5.6991      2.00000
     40      -5.6088      1.65928
     41      -5.2065      0.00000
     42      -5.1557      0.00000
     43      -4.9074      0.00000
     44      -4.7106      0.00000
     45      -4.3815      0.00000
     46      -4.1421      0.00000
     47      -3.9820      0.00000
     48      -3.7666      0.00000
     49      -3.6223      0.00000
     50      -3.6135      0.00000
     51      -3.2520      0.00000
     52      -2.9831      0.00000
     53      -2.9222      0.00000
     54      -2.8045      0.00000
     55      -2.6320      0.00000
     56      -2.3161      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -27.0229      2.00000
      2     -26.2903      2.00000
      3     -25.0589      2.00000
      4     -23.9078      2.00000
      5     -22.8043      2.00000
      6     -21.6510      2.00000
      7     -20.4054      2.00000
      8     -19.8718      2.00000
      9     -18.8505      2.00000
     10     -18.1596      2.00000
     11     -16.9286      2.00000
     12     -15.8706      2.00000
     13     -14.7608      2.00000
     14     -13.6195      2.00000
     15     -13.2537      2.00000
     16     -13.1445      2.00000
     17     -13.0501      2.00000
     18     -12.4187      2.00000
     19     -12.3986      2.00000
     20     -12.2306      2.00000
     21     -12.2025      2.00000
     22     -11.6748      2.00000
     23     -11.1848      2.00000
     24     -11.0515      2.00000
     25     -11.0226      2.00000
     26     -10.0430      2.00000
     27      -9.8945      2.00000
     28      -9.8681      2.00000
     29      -8.9242      2.00000
     30      -8.7903      2.00000
     31      -8.7629      2.00000
     32      -7.8477      2.00000
     33      -7.6411      2.00000
     34      -7.6140      2.00000
     35      -6.4839      2.00000
     36      -6.4343      2.00000
     37      -6.3405      2.00000
     38      -5.7144      2.00000
     39      -5.7024      2.00000
     40      -5.6068      1.58291
     41      -5.3350      0.00000
     42      -5.0877      0.00000
     43      -4.8355      0.00000
     44      -4.2867      0.00000
     45      -4.1526      0.00000
     46      -4.1008      0.00000
     47      -3.9694      0.00000
     48      -3.7283      0.00000
     49      -3.5281      0.00000
     50      -3.3420      0.00000
     51      -3.1978      0.00000
     52      -3.0990      0.00000
     53      -3.0798      0.00000
     54      -3.0229      0.00000
     55      -2.8547      0.00000
     56      -2.7171      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -27.0231      2.00000
      2     -26.2904      2.00000
      3     -25.0588      2.00000
      4     -23.9079      2.00000
      5     -22.8043      2.00000
      6     -21.6510      2.00000
      7     -20.4053      2.00000
      8     -19.8719      2.00000
      9     -18.8464      2.00000
     10     -18.1644      2.00000
     11     -16.9391      2.00000
     12     -15.8811      2.00000
     13     -14.7721      2.00000
     14     -13.6294      2.00000
     15     -13.2709      2.00000
     16     -13.0635      2.00000
     17     -13.0144      2.00000
     18     -12.4271      2.00000
     19     -12.4174      2.00000
     20     -12.2406      2.00000
     21     -12.1769      2.00000
     22     -11.6849      2.00000
     23     -11.2047      2.00000
     24     -11.0455      2.00000
     25     -10.9819      2.00000
     26     -10.0636      2.00000
     27      -9.8804      2.00000
     28      -9.8342      2.00000
     29      -8.9438      2.00000
     30      -8.7869      2.00000
     31      -8.7244      2.00000
     32      -7.8681      2.00000
     33      -7.6376      2.00000
     34      -7.5783      2.00000
     35      -6.4980      2.00000
     36      -6.4272      2.00000
     37      -6.3328      2.00000
     38      -5.7294      2.00000
     39      -5.7048      2.00000
     40      -5.6114      1.74385
     41      -5.5329      0.00001
     42      -5.1106      0.00000
     43      -4.7783      0.00000
     44      -4.4065      0.00000
     45      -4.2304      0.00000
     46      -4.1773      0.00000
     47      -4.0534      0.00000
     48      -3.8737      0.00000
     49      -3.4659      0.00000
     50      -3.3656      0.00000
     51      -3.2813      0.00000
     52      -3.1794      0.00000
     53      -3.1145      0.00000
     54      -2.9032      0.00000
     55      -2.7704      0.00000
     56      -2.7631      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
 10.562  14.053   0.001  -0.001   0.001  -0.004   0.006  -0.008
 14.053  18.698   0.001  -0.001   0.002  -0.005   0.007  -0.011
  0.001   0.001  -4.633   0.007  -0.009   9.060  -0.011   0.014
 -0.001  -0.001   0.007  -4.641   0.015  -0.011   9.071  -0.023
  0.001   0.002  -0.009   0.015  -4.647   0.014  -0.023   9.081
 -0.004  -0.005   9.060  -0.011   0.014 -19.869   0.017  -0.021
  0.006   0.007  -0.011   9.071  -0.023   0.017 -19.886   0.035
 -0.008  -0.011   0.014  -0.023   9.081  -0.021   0.035 -19.901
 total augmentation occupancy for first ion, spin component:           1
  8.629  -3.883   0.434  -0.669   0.874   0.081  -0.126   0.163
 -3.883   1.867  -0.266   0.407  -0.534  -0.049   0.076  -0.098
  0.434  -0.266   1.362  -0.229   0.285   0.096  -0.037   0.045
 -0.669   0.407  -0.229   1.595  -0.463  -0.037   0.134  -0.074
  0.874  -0.534   0.285  -0.463   1.797   0.045  -0.074   0.165
  0.081  -0.049   0.096  -0.037   0.045   0.008  -0.005   0.007
 -0.126   0.076  -0.037   0.134  -0.074  -0.005   0.013  -0.011
  0.163  -0.098   0.045  -0.074   0.165   0.007  -0.011   0.018


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


    CHARGE:  cpu time      2.1720: real time      2.1871
    FORLOC:  cpu time      0.1892: real time      0.1899
    FORNL :  cpu time      2.1611: real time      2.1806
    STRESS:  cpu time     11.0092: real time     11.1013
    FORCOR:  cpu time      1.3334: real time      1.3397
    FORHAR:  cpu time      0.4958: real time      0.4985
    MIXING:  cpu time      0.1527: real time      0.1535
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.31382

 E6    (eV) :    -0.9750
 E8    (eV) :    -0.3388
 % E8        : 25.79
    FORVDW:  cpu time      0.0701: real time      0.0704

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.84842    16.84842    16.84842
  Ewald   49790.77979 48894.08881-50437.98255   622.19227  -493.17197 -1040.56938
  Hartree 50151.51308 49916.84154-49038.71598   176.36693  -137.78442  -305.42184
  E(xc)    -306.55177  -311.04514  -308.71238     3.01807    -2.37103    -4.90681
  Local  ************-99769.05573 98576.15354  -727.48834   572.39820  1227.32040
  n-local  -133.46422  -115.73811  -125.18244   -11.59540     9.10842    18.34160
  augment     4.31226     4.27951     4.23574     0.02128     0.02609     0.06288
  Kinetic  1272.55269  1366.54401  1314.43897   -61.81005    51.11293   103.72591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.57754    -1.65378    -1.28525     0.06134    -0.02858    -0.08973
  -------------------------------------------------------------------------------------
  Total       2.16312     1.10952    -0.20192     0.76609    -0.71037    -1.53697
  in kB       2.04925     1.05111    -0.19129     0.72576    -0.67297    -1.45606
  external pressure =        0.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1691.20
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -64.259728498-31.806839711 51.834806099     0.000000000  0.000000000  0.019292056

  length of vectors
     5.846349083  6.376181981 88.475052316     0.248841019  0.210234001  0.019292056


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E+03 0.529E+02 -.559E+03   -.107E+03 -.543E+02 0.562E+03   0.276E+01 0.138E+01 -.187E+01   -.690E-03 -.272E-03 0.276E-01
   0.984E+02 0.458E+02 0.324E+03   -.102E+03 -.476E+02 -.321E+03   0.356E+01 0.177E+01 -.245E+01   -.296E-02 -.785E-03 0.269E-01
   0.954E+02 0.437E+02 -.394E+03   -.992E+02 -.456E+02 0.398E+03   0.397E+01 0.197E+01 -.278E+01   -.198E-03 -.504E-03 0.320E-01
   0.975E+02 0.502E+02 0.155E+03   -.101E+03 -.521E+02 -.152E+03   0.391E+01 0.194E+01 -.273E+01   0.911E-03 -.215E-03 0.308E-01
   0.982E+02 0.492E+02 -.207E+03   -.102E+03 -.510E+02 0.210E+03   0.381E+01 0.187E+01 -.272E+01   0.659E-04 0.367E-03 0.337E-01
   0.103E+03 0.525E+02 0.468E+03   -.107E+03 -.545E+02 -.464E+03   0.374E+01 0.184E+01 -.276E+01   -.185E-01 -.927E-02 0.243E-01
   0.982E+02 0.485E+02 -.293E+02   -.102E+03 -.503E+02 0.329E+02   0.384E+01 0.189E+01 -.272E+01   -.258E-03 -.762E-04 0.339E-01
   0.107E+03 0.521E+02 -.678E+03   -.110E+03 -.535E+02 0.681E+03   0.274E+01 0.135E+01 -.196E+01   0.215E-02 0.148E-02 0.190E-01
   0.237E+02 0.119E+02 0.152E+02   -.277E+02 -.139E+02 -.121E+02   0.438E+01 0.217E+01 -.342E+01   0.187E-03 0.162E-04 0.815E-02
   0.269E+02 0.142E+02 0.101E+03   -.310E+02 -.162E+02 -.976E+02   0.438E+01 0.216E+01 -.346E+01   -.415E-02 -.215E-02 0.737E-02
   0.216E+02 0.957E+01 -.120E+03   -.256E+02 -.116E+02 0.123E+03   0.438E+01 0.217E+01 -.343E+01   -.535E-03 -.336E-03 0.785E-02
   0.240E+02 0.123E+02 -.744E+02   -.280E+02 -.142E+02 0.775E+02   0.437E+01 0.217E+01 -.343E+01   0.102E-03 0.163E-03 0.830E-02
   0.346E+02 0.167E+02 -.185E+03   -.384E+02 -.186E+02 0.189E+03   0.433E+01 0.214E+01 -.344E+01   0.140E-02 0.774E-03 0.329E-02
   0.242E+02 0.113E+02 0.589E+02   -.282E+02 -.133E+02 -.557E+02   0.437E+01 0.216E+01 -.342E+01   -.108E-03 0.174E-03 0.788E-02
   0.340E+02 0.166E+02 -.164E+03   -.377E+02 -.185E+02 0.167E+03   0.433E+01 0.215E+01 -.341E+01   0.751E-06 -.330E-04 0.594E-02
   0.241E+02 0.119E+02 -.302E+02   -.281E+02 -.139E+02 0.333E+02   0.438E+01 0.217E+01 -.342E+01   -.400E-04 -.598E-04 0.836E-02
   -.998E+02 -.515E+02 -.187E+03   0.128E+03 0.657E+02 0.164E+03   -.280E+02 -.138E+02 0.241E+02   0.205E-03 -.363E-03 0.409E-01
   -.101E+03 -.510E+02 0.265E+03   0.130E+03 0.652E+02 -.288E+03   -.280E+02 -.139E+02 0.241E+02   0.245E-03 0.661E-03 0.428E-01
   -.102E+03 -.468E+02 -.400E+03   0.131E+03 0.611E+02 0.377E+03   -.283E+02 -.140E+02 0.243E+02   -.283E-03 0.363E-03 0.381E-01
   -.970E+02 -.435E+02 0.499E+03   0.125E+03 0.575E+02 -.522E+03   -.277E+02 -.137E+02 0.240E+02   -.101E-02 -.149E-02 0.350E-01
   -.114E+03 -.578E+02 0.705E+03   0.144E+03 0.726E+02 -.729E+03   -.290E+02 -.143E+02 0.247E+02   -.112E-02 -.839E-04 0.219E-01
   -.117E+03 -.570E+02 0.845E+03   0.148E+03 0.723E+02 -.870E+03   -.297E+02 -.146E+02 0.249E+02   0.205E-01 0.959E-02 -.135E-01
   -.101E+03 -.501E+02 0.432E+02   0.130E+03 0.642E+02 -.662E+02   -.280E+02 -.139E+02 0.241E+02   -.720E-04 0.184E-03 0.421E-01
   -.110E+03 -.562E+02 -.584E+03   0.139E+03 0.706E+02 0.562E+03   -.282E+02 -.141E+02 0.237E+02   -.378E-02 -.124E-02 0.331E-01
 -----------------------------------------------------------------------------------------------
   0.173E+03 0.855E+02 -.133E+03   -.199E-12 0.711E-13 -.455E-12   -.164E+03 -.810E+02 0.147E+03   -.793E-02 -.311E-02 0.526E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -37.13023    -18.37847     29.95092        -0.466003     -0.230616      0.485764
    -24.95492    -11.77181     23.73160        -0.408160     -0.207017      0.426971
    -31.12301    -14.82485     28.70706        -0.203282     -0.098189      0.287102
    -30.96214    -15.32543     24.97546        -0.178744     -0.098669      0.208087
    -34.04618    -16.85195     27.46319        -0.216627     -0.107692      0.273873
    -27.87809    -13.79891     22.48773        -0.712094     -0.350854      0.674232
    -28.03896    -13.29833     26.21933        -0.214874     -0.105967      0.276220
    -34.20706    -16.35137     31.19479        -0.596510     -0.276633      0.612673
    -31.75557    -15.71815     25.61548        -0.013807     -0.014126     -0.872035
    -28.67152    -14.19163     23.12775        -0.071309     -0.036087     -0.768154
    -31.91644    -15.21758     29.34707        -0.062865     -0.032259     -0.806982
    -34.83961    -17.24467     28.10321         0.005427      0.000490     -0.885107
    -35.00048    -16.74410     31.83481         0.145533      0.064636     -0.852844
    -25.74835    -12.16454     24.37161         0.003001     -0.001533     -0.866166
    -37.92366    -18.77119     30.59094         0.161787      0.072681     -0.950482
    -28.83239    -13.69106     26.85934        -0.015257     -0.012551     -0.872134
    -30.28055    -14.40786     28.02750         0.244773      0.133274      0.595620
    -27.19651    -12.88134     25.53977         0.217642      0.109457      0.607246
    -36.28777    -17.96147     29.27136         0.166337      0.089255      0.613491
    -30.11968    -14.90843     24.29590         0.217155      0.112205      0.594515
    -24.11246    -11.35482     23.05203         0.568187      0.289221      0.288757
    -27.03564    -13.38191     21.80817         0.893534      0.437249     -0.087790
    -33.20373    -16.43495     26.78363         0.223984      0.115371      0.600284
    -33.36460    -15.93438     30.51523         0.312171      0.148353      0.416860
 -----------------------------------------------------------------------------------
    total drift:                                9.098453      4.503451     14.039893


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.68814374 eV

  energy  without entropy=     -158.68366184  energy(sigma->0) =     -158.68590279
 


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


    POTLOK:  cpu time      1.2905: real time      1.2972


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


 writing wavefunctions
     LOOP+:  cpu time    944.1268: real time    951.5307
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   414507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      74822. kBytes
   fftplans  :      84299. kBytes
   grid      :     149587. kBytes
   one-center:         18. kBytes
   wavefun   :      75781. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1017.276
                            User time (sec):      949.982
                          System time (sec):       67.293
                         Elapsed time (sec):     1025.976
  
                   Maximum memory used (kb):      851252.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       314863
                          Major page faults:          296
                 Voluntary context switches:         1792
