 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  18:37:53
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.558-  15 1.09  23 1.16
   2  0.500  0.250  0.461-  14 1.09  21 1.16
   3  0.500  0.250  0.539-  11 1.09  17 1.16
   4  0.000  0.000  0.480-   9 1.09  22 1.16
   5  0.000  0.500  0.519-  12 1.09  20 1.16
   6  0.000  0.500  0.597-  10 1.09  19 1.16
   7  0.500  0.750  0.500-  16 1.09  18 1.16
   8  0.500  0.750  0.578-  13 1.09  24 1.16
   9  0.000  0.000  0.500-   4 1.09
  10  0.000  0.500  0.617-   6 1.09
  11  0.500  0.250  0.559-   3 1.09
  12  0.000  0.500  0.539-   5 1.09
  13  0.500  0.750  0.598-   8 1.09
  14  0.500  0.250  0.481-   2 1.09
  15  0.000  0.000  0.578-   1 1.09
  16  0.500  0.750  0.520-   7 1.09
  17  0.500  0.250  0.517-   3 1.16
  18  0.500  0.750  0.478-   7 1.16
  19  0.000  0.500  0.576-   6 1.16
  20  0.000  0.500  0.498-   5 1.16
  21  0.500  0.250  0.439-   2 1.16
  22  0.000  0.000  0.459-   4 1.16
  23  0.000  0.000  0.537-   1 1.16
  24  0.500  0.750  0.556-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     4.7745435179
 COS(beta)  =    -0.0272957066
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -1.3577012346,  49.7219353886)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    2081.6325

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors
     4.018630062 10.417847981 54.450139926     0.248841019  0.105117000  0.020111848

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.558204345
     0.500000000  0.250000000  0.460724727
     0.500000000  0.250000000  0.538708421
     0.000000000  1.000000000  0.480220651
     0.000000000  0.500000000  0.519212498
     0.000000000  0.500000000  0.597196191
     0.500000000  0.750000000  0.499716574
     0.500000000  0.750000000  0.577700268
     0.000000000  1.000000000  0.500283426
     0.000000000  0.500000000  0.617258966
     0.500000000  0.250000000  0.558771196
     0.000000000  0.500000000  0.539275273
     0.500000000  0.750000000  0.597763043
     0.500000000  0.250000000  0.480787502
     0.000000000  1.000000000  0.578267119
     0.500000000  0.750000000  0.519779349
     0.500000000  0.250000000  0.517405946
     0.500000000  0.750000000  0.478414099
     0.000000000  0.500000000  0.575893716
     0.000000000  0.500000000  0.497910023
     0.500000000  0.250000000  0.439422253
     0.000000000  1.000000000  0.458918176
     0.000000000  1.000000000  0.536901870
     0.500000000  0.750000000  0.556397793

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.020111848     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.020111848

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13988
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  540
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1080
   support grid    NGXF=    80 NGYF=  216 NGZF= 1080
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.49 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.97 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48133.19*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      86.73       585.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.552463  1.044004  4.152712  0.305216
  Thomas-Fermi vector in A             =   1.584914
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     2081.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors
     4.018630062 10.417847981 54.450139926     0.248841019  0.105117000  0.020111848


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2081.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.55820434
   0.50000000  0.25000000  0.46072473
   0.50000000  0.25000000  0.53870842
   0.00000000  0.00000000  0.48022065
   0.00000000  0.50000000  0.51921250
   0.00000000  0.50000000  0.59719619
   0.50000000  0.75000000  0.49971657
   0.50000000  0.75000000  0.57770027
   0.00000000  0.00000000  0.50028343
   0.00000000  0.50000000  0.61725897
   0.50000000  0.25000000  0.55877120
   0.00000000  0.50000000  0.53927527
   0.50000000  0.75000000  0.59776304
   0.50000000  0.25000000  0.48078750
   0.00000000  0.00000000  0.57826712
   0.50000000  0.75000000  0.51977935
   0.50000000  0.25000000  0.51740595
   0.50000000  0.75000000  0.47841410
   0.00000000  0.50000000  0.57589372
   0.00000000  0.50000000  0.49791002
   0.50000000  0.25000000  0.43942225
   0.00000000  0.00000000  0.45891818
   0.00000000  0.00000000  0.53690187
   0.50000000  0.75000000  0.55639779
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-12.38845074 27.75500035
   2.00931503 -7.62058488 22.90812513
   2.00931503 -9.35130797 26.78562531
   0.00000000-10.65772765 23.87750018
   0.00000000 -6.31416520 25.81625026
   0.00000000 -8.04488829 29.69375044
   2.00931503 -3.27702243 24.84687522
   2.00931503 -5.00774552 28.72437540
   0.00000000-11.10298878 24.87506017
   0.00000000 -8.49014942 30.69131043
   2.00931503 -9.79656910 27.78318530
   0.00000000 -6.75942633 26.81381026
   2.00931503 -5.45300665 29.72193539
   2.00931503 -8.06584601 23.90568512
   0.00000000-12.83371186 28.75256034
   2.00931503 -3.72228356 25.84443521
   2.00931503 -8.87853368 25.72642503
   2.00931503 -2.80424815 23.78767494
   0.00000000 -7.57211400 28.63455016
   0.00000000 -5.84139091 24.75704998
   2.00931503 -7.14781059 21.84892485
   0.00000000-10.18495336 22.81829990
   0.00000000-11.91567645 26.69580007
   2.00931503 -4.53497123 27.66517512
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  127523
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  127598
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  127758
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  127634
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  127584
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  127707
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  127550
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  127472
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  127698

 maximum and minimum number of plane-waves per node :     31984    31834

 maximum number of plane-waves:    127758
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  133
   IXMIN=  -10   IYMIN=  -25   IZMIN= -133


 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   316671. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      67524. kBytes
   fftplans  :      56483. kBytes
   grid      :      98102. kBytes
   one-center:         18. kBytes
   wavefun   :      64544. kBytes
 
     INWAV:  cpu time      3.1453: real time      3.1664
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =267
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 258723 points

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


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


 Maximum index for augmentation-charges          974 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.139
 Maximum number of real-space cells 8x 4x 1
 Maximum number of reciprocal cells 1x 2x10

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.8762: real time      0.8814
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     13.1100: real time     13.2159
 BZINTS: Fermi energy:   -5.636538;   80.000000 electrons
         Band energy:-0.104784E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      1.1591: real time      1.1672
    MIXING:  cpu time      0.0315: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     15.1846: real time     15.3041

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1553362E+03  (-0.2855406E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2875558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883598     -1.979606 electrons x Angstroem
 Tr[quadrupol]      -965.848968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238198 eV
 added-field ion interaction         16.676620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34366E-01    rms(broyden)= 0.34366E-01
  rms(prec ) = 0.41343E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.12676830
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.47959855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91861710
  PAW double counting   =      7166.93274645    -7183.33599098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.83665782
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33621742 eV

  energy without entropy =     -155.33621742  energy(sigma->0) =     -155.33621742


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




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


    POTLOK:  cpu time      0.8719: real time      0.8767
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.3626: real time     15.4861
 BZINTS: Fermi energy:   -5.479412;   80.000000 electrons
         Band energy:-0.104608E+04;  BLOECHL correction:   -0.004877
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      1.1790: real time      1.1876
    MIXING:  cpu time      0.0284: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time     17.4518: real time     17.5889

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.7471073E-01  (-0.2039637E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2444028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886268     -1.985590 electrons x Angstroem
 Tr[quadrupol]      -965.882915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239640 eV
 added-field ion interaction         16.727029 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43887E+00    rms(broyden)= 0.43887E+00
  rms(prec ) = 0.49841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0633
  0.0633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.17573487
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41524.43643584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.99894054
  PAW double counting   =      7171.69730599    -7188.10781444
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1046.07655735
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.41092815 eV

  energy without entropy =     -155.41092815  energy(sigma->0) =     -155.41092815


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




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


    POTLOK:  cpu time      0.8548: real time      0.8607
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     16.4436: real time     16.5761
 BZINTS: Fermi energy:   -5.591929;   80.000000 electrons
         Band energy:-0.104674E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.1425: real time      1.1503
    MIXING:  cpu time      0.0281: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time     18.4745: real time     18.6209

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.7177391E-01  (-0.5706997E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2635724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884596     -1.981843 electrons x Angstroem
 Tr[quadrupol]      -965.869873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238737 eV
 added-field ion interaction         16.695466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12422E+00    rms(broyden)= 0.12421E+00
  rms(prec ) = 0.13568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0756
  0.0756  0.0756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14507568
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41523.63262069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.95785884
  PAW double counting   =      7169.18040691    -7185.58812950
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1046.73964354
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33915424 eV

  energy without entropy =     -155.33915424  energy(sigma->0) =     -155.33915424


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




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


    POTLOK:  cpu time      0.8524: real time      0.8576
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     14.6635: real time     14.7931
 BZINTS: Fermi energy:   -5.613324;   80.000000 electrons
         Band energy:-0.104699E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      1.1478: real time      1.1562
    MIXING:  cpu time      0.0276: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time     16.6968: real time     16.8401

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2110516E-02  (-0.2250710E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2742549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884389     -1.981379 electrons x Angstroem
 Tr[quadrupol]      -965.865929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238625 eV
 added-field ion interaction         16.691559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47997E-01    rms(broyden)= 0.47995E-01
  rms(prec ) = 0.50794E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2725
  0.5946  0.1115  0.1115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14128051
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41523.36920978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94809308
  PAW double counting   =      7168.65933625    -7185.06565360
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1046.98878826
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33704372 eV

  energy without entropy =     -155.33704372  energy(sigma->0) =     -155.33704372


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




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


    POTLOK:  cpu time      0.8522: real time      0.8573
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     15.7632: real time     15.8940
 BZINTS: Fermi energy:   -5.619913;   80.000000 electrons
         Band energy:-0.104713E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      1.1392: real time      1.1476
    MIXING:  cpu time      0.0309: real time      0.0311
    --------------------------------------------
      LOOP:  cpu time     17.7911: real time     17.9357

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.6486910E-03  (-0.3265911E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2748114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884447     -1.981508 electrons x Angstroem
 Tr[quadrupol]      -965.865746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238656 eV
 added-field ion interaction         16.692649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45078E-01    rms(broyden)= 0.45078E-01
  rms(prec ) = 0.47988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  1.8856  0.7527  0.1054  0.1054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14233858
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41523.22138830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.94026296
  PAW double counting   =      7168.31128434    -7184.71592720
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.13086350
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33639503 eV

  energy without entropy =     -155.33639503  energy(sigma->0) =     -155.33639503


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




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


    POTLOK:  cpu time      0.8540: real time      0.8609
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     15.9105: real time     16.0374
 BZINTS: Fermi energy:   -5.620396;   80.000000 electrons
         Band energy:-0.104732E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      1.1475: real time      1.1586
    MIXING:  cpu time      0.0317: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     17.9501: real time     18.0952

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1689614E-02  (-0.2763494E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2769946 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884546     -1.981731 electrons x Angstroem
 Tr[quadrupol]      -965.864827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238710 eV
 added-field ion interaction         16.694520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84207E-01    rms(broyden)= 0.84204E-01
  rms(prec ) = 0.85966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4129
  0.7783  0.7783  0.1053  0.1053  0.2971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.14415669
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41523.02974851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.93176000
  PAW double counting   =      7167.60309884    -7184.00590973
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.31934002
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33808464 eV

  energy without entropy =     -155.33808464  energy(sigma->0) =     -155.33808464


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




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


    POTLOK:  cpu time      0.8507: real time      0.8564
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     15.0857: real time     15.2074
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.628808;   80.000000 electrons
         Band energy:-0.104742E+04;  BLOECHL correction:   -0.000084
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      1.1660: real time      1.1734
    MIXING:  cpu time      0.0285: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time     17.1385: real time     17.2735

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1874114E-02  (-0.1965986E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2781519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884317     -1.981218 electrons x Angstroem
 Tr[quadrupol]      -965.861743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238586 eV
 added-field ion interaction         16.690204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76607E-01    rms(broyden)= 0.76607E-01
  rms(prec ) = 0.77978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3671
  0.8082  0.8082  0.1053  0.1053  0.3343  0.0413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13996366
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.91531728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92819238
  PAW double counting   =      7167.53368136    -7183.93672842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.42390032
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33621053 eV

  energy without entropy =     -155.33621053  energy(sigma->0) =     -155.33621053


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




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


    POTLOK:  cpu time      0.8545: real time      0.8593
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     16.8699: real time     17.0009
 BZINTS: Fermi energy:   -5.629949;   80.000000 electrons
         Band energy:-0.104744E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.1439: real time      1.1523
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time     18.9031: real time     19.0476

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.3255325E-03  (-0.2197739E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2776353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884282     -1.981139 electrons x Angstroem
 Tr[quadrupol]      -965.861227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238567 eV
 added-field ion interaction         16.689533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39086E-01    rms(broyden)= 0.39085E-01
  rms(prec ) = 0.40772E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  0.8927  0.8927  0.5597  0.1054  0.1054  0.2632  0.2632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13931222
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.89573188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92763676
  PAW double counting   =      7167.52439365    -7183.92748421
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.44190962
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33588500 eV

  energy without entropy =     -155.33588500  energy(sigma->0) =     -155.33588500


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




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


    POTLOK:  cpu time      0.8510: real time      0.8566
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     15.3448: real time     15.4661
 BZINTS: Fermi energy:   -5.634076;   80.000000 electrons
         Band energy:-0.104760E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.1387: real time      1.1458
    MIXING:  cpu time      0.0295: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time     17.3698: real time     17.5039

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.2931121E-03  (-0.2610792E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2803258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884122     -1.980780 electrons x Angstroem
 Tr[quadrupol]      -965.857882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238481 eV
 added-field ion interaction         16.686514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26313E-01    rms(broyden)= 0.26313E-01
  rms(prec ) = 0.26581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  1.0091  0.9687  0.9687  0.5644  0.1054  0.1054  0.2716  0.2716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13637953
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.73069514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92294271
  PAW double counting   =      7167.14012811    -7183.54287158
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.59937359
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559189 eV

  energy without entropy =     -155.33559189  energy(sigma->0) =     -155.33559189


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




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


    POTLOK:  cpu time      0.8503: real time      0.8551
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     16.3108: real time     16.4524
 BZINTS: Fermi energy:   -5.633636;   80.000000 electrons
         Band energy:-0.104765E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      1.1455: real time      1.1545
    MIXING:  cpu time      0.0294: real time      0.0296
    --------------------------------------------
      LOOP:  cpu time     18.3418: real time     18.4975

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2022939E-03  (-0.4401628E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884033     -1.980581 electrons x Angstroem
 Tr[quadrupol]      -965.856706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238433 eV
 added-field ion interaction         16.684837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46559E-01    rms(broyden)= 0.46557E-01
  rms(prec ) = 0.49128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4785
  1.0137  0.9641  0.9641  0.5659  0.1054  0.1054  0.2700  0.2700  0.0481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13475053
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.67327993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92130876
  PAW double counting   =      7167.08564749    -7183.48856253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.65355658
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33579418 eV

  energy without entropy =     -155.33579418  energy(sigma->0) =     -155.33579418


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




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


    POTLOK:  cpu time      0.8519: real time      0.8577
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     13.9895: real time     14.1088
 BZINTS: Fermi energy:   -5.635616;   80.000000 electrons
         Band energy:-0.104769E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.1493: real time      1.1573
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     16.0315: real time     16.1648

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.1705354E-03  (-0.1484645E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884018     -1.980548 electrons x Angstroem
 Tr[quadrupol]      -965.856000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238425 eV
 added-field ion interaction         16.684559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45893E-01    rms(broyden)= 0.45893E-01
  rms(prec ) = 0.48482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4620
  1.0228  0.9805  0.9805  0.5657  0.1054  0.1054  0.2626  0.2626  0.1672  0.1672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13448028
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.63270518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92026361
  PAW double counting   =      7166.97252060    -7183.37525489
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.69282614
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33562364 eV

  energy without entropy =     -155.33562364  energy(sigma->0) =     -155.33562364


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




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


    POTLOK:  cpu time      0.8533: real time      0.8576
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     15.2500: real time     15.3840
 BZINTS: Fermi energy:   -5.637425;   80.000000 electrons
         Band energy:-0.104773E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.1410: real time      1.1519
    MIXING:  cpu time      0.0305: real time      0.0306
    --------------------------------------------
      LOOP:  cpu time     17.2806: real time     17.4301

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.5043325E-05  (-0.4733057E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2848484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883999     -1.980506 electrons x Angstroem
 Tr[quadrupol]      -965.855243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238415 eV
 added-field ion interaction         16.684201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24015E-01    rms(broyden)= 0.24012E-01
  rms(prec ) = 0.27890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  2.1516  1.0416  1.0416  0.5333  0.5333  0.1054  0.1054  0.3534  0.3534  0.2763
  0.2763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13413262
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.59803707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91964253
  PAW double counting   =      7166.87625695    -7183.27884212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.72667967
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33562869 eV

  energy without entropy =     -155.33562869  energy(sigma->0) =     -155.33562869


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




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


    POTLOK:  cpu time      0.8528: real time      0.8576
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     14.3990: real time     14.5098
 BZINTS: Fermi energy:   -5.635138;   80.000000 electrons
         Band energy:-0.104763E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.1442: real time      1.1515
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     16.4334: real time     16.5565

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.4360972E-04  (-0.1775477E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2811663 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884129     -1.980797 electrons x Angstroem
 Tr[quadrupol]      -965.857808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238485 eV
 added-field ion interaction         16.686653 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23435E-01    rms(broyden)= 0.23434E-01
  rms(prec ) = 0.23691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5871
  1.6812  1.1592  1.1592  0.5473  0.5283  0.5283  0.1054  0.1054  0.3369  0.3369
  0.2784  0.2784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13651470
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.70391104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92256394
  PAW double counting   =      7167.09970997    -7183.50255879
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.62580194
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558508 eV

  energy without entropy =     -155.33558508  energy(sigma->0) =     -155.33558508


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




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


    POTLOK:  cpu time      0.8541: real time      0.8583
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     14.2703: real time     14.3835
 BZINTS: Fermi energy:   -5.636409;   80.000000 electrons
         Band energy:-0.104770E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      1.1456: real time      1.1526
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     16.3082: real time     16.4328

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.5469929E-05  (-0.1385874E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2847323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884047     -1.980612 electrons x Angstroem
 Tr[quadrupol]      -965.856364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238440 eV
 added-field ion interaction         16.685095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23564E-01    rms(broyden)= 0.23564E-01
  rms(prec ) = 0.27337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6413
  1.9924  1.1957  1.1957  0.7150  0.7150  0.5399  0.5399  0.1054  0.1054  0.3391
  0.3391  0.2771  0.2771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13500081
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.62348476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92028369
  PAW double counting   =      7166.96559704    -7183.36841981
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.70245465
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557961 eV

  energy without entropy =     -155.33557961  energy(sigma->0) =     -155.33557961


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




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


    POTLOK:  cpu time      0.8520: real time      0.8580
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.0975: real time     12.1972
 BZINTS: Fermi energy:   -5.636536;   80.000000 electrons
         Band energy:-0.104770E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      1.1401: real time      1.1471
    MIXING:  cpu time      0.0329: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     14.1281: real time     14.2408

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2699978E-05  (-0.1777996E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884085     -1.980698 electrons x Angstroem
 Tr[quadrupol]      -965.857048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238461 eV
 added-field ion interaction         16.685820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45435E-01    rms(broyden)= 0.45433E-01
  rms(prec ) = 0.48043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  2.3853  1.1747  1.1747  0.7812  0.7812  0.5657  0.5657  0.3377  0.3377  0.1054
  0.1054  0.2739  0.2739  0.3329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13570509
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.63106563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.92029257
  PAW double counting   =      7166.98786176    -7183.39067351
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.69560066
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558231 eV

  energy without entropy =     -155.33558231  energy(sigma->0) =     -155.33558231


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




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


    POTLOK:  cpu time      0.8529: real time      0.8578
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     13.3153: real time     13.4201
 BZINTS: Fermi energy:   -5.637584;   80.000000 electrons
         Band energy:-0.104771E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      1.1473: real time      1.1547
    MIXING:  cpu time      0.0335: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     15.3546: real time     15.4720

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1554534E-04  (-0.9493808E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2835800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884104     -1.980740 electrons x Angstroem
 Tr[quadrupol]      -965.857119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238471 eV
 added-field ion interaction         16.686171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21499E-01    rms(broyden)= 0.21496E-01
  rms(prec ) = 0.23692E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  1.9748  1.9748  1.0729  1.0729  0.7711  0.7711  0.5362  0.5362  0.3379  0.3379
  0.1054  0.1054  0.2741  0.2741  0.3369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13604640
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.61642384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91997806
  PAW double counting   =      7166.95512687    -7183.35782560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.71039783
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559785 eV

  energy without entropy =     -155.33559785  energy(sigma->0) =     -155.33559785


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




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


    POTLOK:  cpu time      0.8534: real time      0.8582
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.9222: real time     13.0220
 BZINTS: Fermi energy:   -5.637440;   80.000000 electrons
         Band energy:-0.104771E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      1.1404: real time      1.1473
    MIXING:  cpu time      0.0347: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     14.9562: real time     15.0680

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1541684E-05  (-0.5589143E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2838299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884111     -1.980756 electrons x Angstroem
 Tr[quadrupol]      -965.857352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238475 eV
 added-field ion interaction         16.686307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21741E-01    rms(broyden)= 0.21741E-01
  rms(prec ) = 0.24267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.5175  2.5175  1.0832  1.0832  0.9537  0.9537  0.7200  0.5242  0.5242  0.3377
  0.3377  0.1054  0.1054  0.2740  0.2740  0.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13617839
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.61396024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91988850
  PAW double counting   =      7166.96463688    -7183.36737778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.71286013
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559631 eV

  energy without entropy =     -155.33559631  energy(sigma->0) =     -155.33559631


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




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


    POTLOK:  cpu time      0.8548: real time      0.8596
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.2456: real time     12.3400
 BZINTS: Fermi energy:   -5.637194;   80.000000 electrons
         Band energy:-0.104771E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.1381: real time      1.1544
    MIXING:  cpu time      0.0362: real time      0.0364
    --------------------------------------------
      LOOP:  cpu time     14.2804: real time     14.3961

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1389948E-04  (-0.4270595E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2837850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884126     -1.980789 electrons x Angstroem
 Tr[quadrupol]      -965.857705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238483 eV
 added-field ion interaction         16.686586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21587E-01    rms(broyden)= 0.21587E-01
  rms(prec ) = 0.24060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.5180  2.5180  1.0536  1.0536  1.0139  1.0139  0.7648  0.7648  0.5509  0.5509
  0.3378  0.3378  0.1054  0.1054  0.2740  0.2740  0.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13644947
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.61527132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91986459
  PAW double counting   =      7166.97954274    -7183.38230433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.71176164
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558241 eV

  energy without entropy =     -155.33558241  energy(sigma->0) =     -155.33558241


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




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


    POTLOK:  cpu time      0.8578: real time      0.8627
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     11.6904: real time     11.7851
 BZINTS: Fermi energy:   -5.636636;   80.000000 electrons
         Band energy:-0.104770E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.1400: real time      1.1479
    MIXING:  cpu time      0.0375: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time     13.7313: real time     13.8391

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.4131102E-04  (-0.6965408E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884165     -1.980877 electrons x Angstroem
 Tr[quadrupol]      -965.858661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238504 eV
 added-field ion interaction         16.687327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45388E-01    rms(broyden)= 0.45386E-01
  rms(prec ) = 0.48001E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.6859  2.6859  1.0749  1.0749  0.9402  0.9402  0.9078  0.9078  0.6163  0.5255
  0.5255  0.3378  0.3378  0.1054  0.1054  0.2740  0.2740  0.3314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13716957
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.62311127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91984182
  PAW double counting   =      7167.00782852    -7183.41062397
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.70462648
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33562372 eV

  energy without entropy =     -155.33562372  energy(sigma->0) =     -155.33562372


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




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


    POTLOK:  cpu time      0.8595: real time      0.8651
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     13.0617: real time     13.1604
 BZINTS: Fermi energy:   -5.636983;   80.000000 electrons
         Band energy:-0.104771E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      1.1435: real time      1.1509
    MIXING:  cpu time      0.0380: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time     15.1080: real time     15.2199

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.4641148E-04  (-0.8622351E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884188     -1.980929 electrons x Angstroem
 Tr[quadrupol]      -965.858986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238517 eV
 added-field ion interaction         16.687763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45020E-01    rms(broyden)= 0.45020E-01
  rms(prec ) = 0.47655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8655
  2.9215  2.9215  1.1712  1.1712  1.0109  1.0109  1.0281  1.0281  0.6666  0.6666
  0.5395  0.5395  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.3346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13759249
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.62122476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91981146
  PAW double counting   =      7166.98631275    -7183.38904172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.70692561
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557731 eV

  energy without entropy =     -155.33557731  energy(sigma->0) =     -155.33557731


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




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


    POTLOK:  cpu time      0.8554: real time      0.8603
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     12.2273: real time     12.3319
 BZINTS: Fermi energy:   -5.637452;   80.000000 electrons
         Band energy:-0.104771E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      1.1429: real time      1.1502
    MIXING:  cpu time      0.0414: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     14.2734: real time     14.3905

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9289897E-05  (-0.1923784E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2815905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884248     -1.981062 electrons x Angstroem
 Tr[quadrupol]      -965.860061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238549 eV
 added-field ion interaction         16.688888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22413E-01    rms(broyden)= 0.22409E-01
  rms(prec ) = 0.22776E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8830
  3.2932  3.2932  1.3662  1.3662  1.0176  1.0176  0.9555  0.9555  0.5674  0.5674
  0.5770  0.5770  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.3453  0.3254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13868598
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.61709504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91969597
  PAW double counting   =      7166.97528198    -7183.37794545
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.71210813
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558660 eV

  energy without entropy =     -155.33558660  energy(sigma->0) =     -155.33558660


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




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


    POTLOK:  cpu time      0.8558: real time      0.8708
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     13.1711: real time     13.2728
 BZINTS: Fermi energy:   -5.637617;   80.000000 electrons
         Band energy:-0.104774E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      1.1470: real time      1.1540
    MIXING:  cpu time      0.0426: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time     15.2220: real time     15.3462

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.1066075E-04  (-0.1024401E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2836269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884180     -1.980912 electrons x Angstroem
 Tr[quadrupol]      -965.858922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238513 eV
 added-field ion interaction         16.687621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21280E-01    rms(broyden)= 0.21280E-01
  rms(prec ) = 0.23533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9208
  3.5625  3.5625  1.4233  1.4233  1.0070  1.0070  0.9880  0.9880  0.6677  0.6677
  0.6102  0.6102  0.5251  0.5251  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741
  0.3340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13745460
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.58929800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91909706
  PAW double counting   =      7166.94212497    -7183.34482913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.73802353
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557594 eV

  energy without entropy =     -155.33557594  energy(sigma->0) =     -155.33557594


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




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


    POTLOK:  cpu time      0.8578: real time      0.8625
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.8734: real time     10.9548
 BZINTS: Fermi energy:   -5.637331;   80.000000 electrons
         Band energy:-0.104773E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      1.1391: real time      1.1470
    MIXING:  cpu time      0.0434: real time      0.0436
    --------------------------------------------
      LOOP:  cpu time     12.9194: real time     13.0137

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.2629214E-04  (-0.6855856E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884200     -1.980956 electrons x Angstroem
 Tr[quadrupol]      -965.859373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238523 eV
 added-field ion interaction         16.687991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45186E-01    rms(broyden)= 0.45184E-01
  rms(prec ) = 0.47809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9583
  3.8526  3.8526  1.4987  1.4987  1.0032  1.0032  0.9446  0.9446  0.8611  0.8611
  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.6749  0.6455  0.6455  0.5136
  0.5136  0.3338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13781376
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.60156301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91936629
  PAW double counting   =      7166.97146504    -7183.37419010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.72639228
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33560223 eV

  energy without entropy =     -155.33560223  energy(sigma->0) =     -155.33560223


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




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


    POTLOK:  cpu time      0.8563: real time      0.8609
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.6372: real time     12.7435
 BZINTS: Fermi energy:   -5.637646;   80.000000 electrons
         Band energy:-0.104773E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      1.1502: real time      1.1575
    MIXING:  cpu time      0.0451: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time     14.6940: real time     14.8126

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1517690E-04  (-0.9095843E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2819206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884246     -1.981060 electrons x Angstroem
 Tr[quadrupol]      -965.860144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238548 eV
 added-field ion interaction         16.688868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21770E-01    rms(broyden)= 0.21767E-01
  rms(prec ) = 0.22295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9972
  4.1340  4.1340  1.4742  1.4742  1.4862  1.0601  1.0601  0.9798  0.9798  0.3378
  0.3378  0.1054  0.1054  0.2741  0.2741  0.7658  0.7658  0.6263  0.6263  0.5704
  0.5155  0.5155  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13866576
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.59952953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91941083
  PAW double counting   =      7166.96055645    -7183.36320662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.72938204
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558706 eV

  energy without entropy =     -155.33558706  energy(sigma->0) =     -155.33558706


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




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


    POTLOK:  cpu time      0.8573: real time      0.8622
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.7813: real time     12.8780
 BZINTS: Fermi energy:   -5.637634;   80.000000 electrons
         Band energy:-0.104774E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.1416: real time      1.1489
    MIXING:  cpu time      0.0489: real time      0.0492
    --------------------------------------------
      LOOP:  cpu time     14.8343: real time     14.9436

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1442769E-04  (-0.6338919E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2831575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884203     -1.980962 electrons x Angstroem
 Tr[quadrupol]      -965.859439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238525 eV
 added-field ion interaction         16.688047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20854E-01    rms(broyden)= 0.20853E-01
  rms(prec ) = 0.22524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0189
  4.3906  4.3906  1.5718  1.5718  1.7514  1.0520  1.0520  1.0177  1.0177  0.3378
  0.3378  0.1054  0.1054  0.2741  0.2741  0.5725  0.5725  0.7243  0.7243  0.6205
  0.6205  0.5173  0.5173  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13786863
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.58614966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91916525
  PAW double counting   =      7166.95118401    -7183.35387404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.74166491
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557263 eV

  energy without entropy =     -155.33557263  energy(sigma->0) =     -155.33557263


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




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


    POTLOK:  cpu time      0.8558: real time      0.8609
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     11.1474: real time     11.2437
 BZINTS: Fermi energy:   -5.637430;   80.000000 electrons
         Band energy:-0.104774E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      1.1431: real time      1.1502
    MIXING:  cpu time      0.0548: real time      0.0551
    --------------------------------------------
      LOOP:  cpu time     13.2066: real time     13.3153

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.2363625E-04  (-0.4101139E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884211     -1.980980 electrons x Angstroem
 Tr[quadrupol]      -965.859660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238529 eV
 added-field ion interaction         16.688198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45121E-01    rms(broyden)= 0.45119E-01
  rms(prec ) = 0.47747E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0553
  4.9670  4.9670  1.5831  1.5831  1.2350  1.2350  1.0437  1.0437  1.1440  0.3378
  0.3378  0.1054  0.1054  0.2741  0.2741  0.8307  0.8307  0.5444  0.5444  0.7578
  0.6403  0.6403  0.5125  0.5125  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13801562
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.59065100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91925124
  PAW double counting   =      7166.96442588    -7183.36712530
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.73741079
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559626 eV

  energy without entropy =     -155.33559626  energy(sigma->0) =     -155.33559626


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




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


    POTLOK:  cpu time      0.8525: real time      0.8636
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.6525: real time     12.7453
 BZINTS: Fermi energy:   -5.637908;   80.000000 electrons
         Band energy:-0.104774E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      1.1290: real time      1.1483
    MIXING:  cpu time      0.0537: real time      0.0541
    --------------------------------------------
      LOOP:  cpu time     14.6931: real time     14.8167

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.6148481E-05  (-0.8923591E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2820208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884249     -1.981066 electrons x Angstroem
 Tr[quadrupol]      -965.860272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238550 eV
 added-field ion interaction         16.688917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21646E-01    rms(broyden)= 0.21643E-01
  rms(prec ) = 0.22231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1504
  5.9904  5.9904  1.7775  1.7775  1.3377  1.3377  1.0285  1.0285  1.1024  0.8930
  0.8930  0.7842  0.7842  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.6422
  0.6422  0.5517  0.5517  0.5149  0.5149  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13871403
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.58641960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91924747
  PAW double counting   =      7166.95022604    -7183.35285749
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.74239864
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559012 eV

  energy without entropy =     -155.33559012  energy(sigma->0) =     -155.33559012


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




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


    POTLOK:  cpu time      0.8588: real time      0.8636
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.7874: real time     12.8843
 BZINTS: Fermi energy:   -5.637753;   80.000000 electrons
         Band energy:-0.104775E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      1.1472: real time      1.1543
    MIXING:  cpu time      0.0547: real time      0.0550
    --------------------------------------------
      LOOP:  cpu time     14.8532: real time     14.9624

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1294196E-04  (-0.5993604E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884215     -1.980990 electrons x Angstroem
 Tr[quadrupol]      -965.859745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238531 eV
 added-field ion interaction         16.688278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20833E-01    rms(broyden)= 0.20833E-01
  rms(prec ) = 0.22304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2219
  6.6814  6.6814  2.0667  2.0667  1.4506  1.4506  1.0246  1.0246  1.0138  1.0138
  0.9604  0.9604  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.7264  0.7264
  0.6484  0.6484  0.5246  0.5246  0.5142  0.5142  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13809315
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.57657793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91907661
  PAW double counting   =      7166.94733308    -7183.35000144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.75139873
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557717 eV

  energy without entropy =     -155.33557717  energy(sigma->0) =     -155.33557717


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




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


    POTLOK:  cpu time      0.8556: real time      0.8614
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     11.5758: real time     11.6620
 BZINTS: Fermi energy:   -5.637644;   80.000000 electrons
         Band energy:-0.104775E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      1.1377: real time      1.1452
    MIXING:  cpu time      0.0585: real time      0.0589
    --------------------------------------------
      LOOP:  cpu time     13.6335: real time     13.7333

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.6405410E-05  (-0.3596312E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884220     -1.981000 electrons x Angstroem
 Tr[quadrupol]      -965.859891

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238534 eV
 added-field ion interaction         16.688364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45045E-01    rms(broyden)= 0.45043E-01
  rms(prec ) = 0.47674E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2033
  6.8888  6.8888  2.1202  2.1202  1.4005  1.4005  1.0263  1.0263  0.9565  0.9565
  0.9793  0.9793  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.7586  0.7586
  0.6309  0.6309  0.5219  0.5219  0.5127  0.5127  0.3340  0.3327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13817641
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.57899298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91912276
  PAW double counting   =      7166.95724883    -7183.35992636
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.74911032
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558358 eV

  energy without entropy =     -155.33558358  energy(sigma->0) =     -155.33558358


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




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


    POTLOK:  cpu time      0.8634: real time      0.8678
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.6336: real time     12.7413
 BZINTS: Fermi energy:   -5.638037;   80.000000 electrons
         Band energy:-0.104775E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      1.1408: real time      1.1493
    MIXING:  cpu time      0.0592: real time      0.0597
    --------------------------------------------
      LOOP:  cpu time     14.7028: real time     14.8238

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1025606E-04  (-0.8685739E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2821115 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884252     -1.981073 electrons x Angstroem
 Tr[quadrupol]      -965.860411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238551 eV
 added-field ion interaction         16.688978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21554E-01    rms(broyden)= 0.21551E-01
  rms(prec ) = 0.22198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1908
  6.6757  6.6757  2.1812  2.1812  1.3890  1.3890  1.3328  1.0258  1.0258  1.0120
  1.0120  0.7981  0.7981  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.6028
  0.6028  0.7246  0.6573  0.6573  0.4967  0.4967  0.5146  0.5146  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13877292
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.57486062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91912530
  PAW double counting   =      7166.94497332    -7183.34759463
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.75390822
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559384 eV

  energy without entropy =     -155.33559384  energy(sigma->0) =     -155.33559384


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




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


    POTLOK:  cpu time      0.8636: real time      0.8694
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     13.0493: real time     13.1499
 BZINTS: Fermi energy:   -5.637846;   80.000000 electrons
         Band energy:-0.104776E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      1.1445: real time      1.1518
    MIXING:  cpu time      0.0645: real time      0.0649
    --------------------------------------------
      LOOP:  cpu time     15.1269: real time     15.2410

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.1144560E-04  (-0.5822940E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884225     -1.981012 electrons x Angstroem
 Tr[quadrupol]      -965.860010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238537 eV
 added-field ion interaction         16.688467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20865E-01    rms(broyden)= 0.20865E-01
  rms(prec ) = 0.22243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2479
  6.8957  6.8957  2.7344  2.7344  1.4196  1.4196  1.4564  1.0341  1.0341  1.1384
  1.1384  0.7646  0.7646  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.7914
  0.7914  0.6680  0.6680  0.6492  0.6492  0.5152  0.5152  0.4957  0.4957  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13827703
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.56723744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91899161
  PAW double counting   =      7166.94525228    -7183.34790794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.76085601
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558239 eV

  energy without entropy =     -155.33558239  energy(sigma->0) =     -155.33558239


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




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


    POTLOK:  cpu time      0.8621: real time      0.8670
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.0809: real time     12.1772
 BZINTS: Fermi energy:   -5.637783;   80.000000 electrons
         Band energy:-0.104776E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      1.1418: real time      1.1490
    MIXING:  cpu time      0.0653: real time      0.0657
    --------------------------------------------
      LOOP:  cpu time     14.1564: real time     14.2653

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.9785404E-05  (-0.3324528E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2828938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884228     -1.981018 electrons x Angstroem
 Tr[quadrupol]      -965.860115

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238538 eV
 added-field ion interaction         16.688519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20793E-01    rms(broyden)= 0.20793E-01
  rms(prec ) = 0.22153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2078
  6.9555  6.9555  2.6846  2.6846  1.4068  1.4068  1.4294  1.0341  1.0341  1.1484
  1.1484  0.7541  0.7541  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.8037
  0.8037  0.6671  0.6671  0.6393  0.6393  0.5152  0.5152  0.4943  0.4943  0.3339
  0.0370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13832713
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.56889438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91902320
  PAW double counting   =      7166.95319720    -7183.35586195
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.75926187
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557260 eV

  energy without entropy =     -155.33557260  energy(sigma->0) =     -155.33557260


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




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


    POTLOK:  cpu time      0.8596: real time      0.8642
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     11.8334: real time     11.9218
 BZINTS: Fermi energy:   -5.637674;   80.000000 electrons
         Band energy:-0.104776E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      1.1384: real time      1.1455
    MIXING:  cpu time      0.0679: real time      0.0683
    --------------------------------------------
      LOOP:  cpu time     13.9049: real time     14.0054

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1195675E-04  (-0.5448600E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756725 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884227     -1.981015 electrons x Angstroem
 Tr[quadrupol]      -965.860123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238537 eV
 added-field ion interaction         16.688493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45050E-01    rms(broyden)= 0.45048E-01
  rms(prec ) = 0.47679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1793
  7.0158  7.0158  2.6583  2.6583  1.4002  1.4002  1.4348  1.1541  1.1541  1.0342
  1.0342  0.7542  0.7542  0.8005  0.8005  0.6663  0.6663  0.6390  0.6390  0.5152
  0.5152  0.4940  0.4940  0.3378  0.3378  0.1054  0.1054  0.2741  0.2741  0.3339
  0.1358  0.1358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13830156
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.57036092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91906709
  PAW double counting   =      7166.95614504    -7183.35882121
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.75781420
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558456 eV

  energy without entropy =     -155.33558456  energy(sigma->0) =     -155.33558456


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




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


    POTLOK:  cpu time      0.8596: real time      0.8645
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.7749: real time     12.8766
 BZINTS: Fermi energy:   -5.638171;   80.000000 electrons
         Band energy:-0.104776E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      1.1465: real time      1.1536
    MIXING:  cpu time      0.0722: real time      0.0727
    --------------------------------------------
      LOOP:  cpu time     14.8583: real time     14.9726

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1071997E-04  (-0.9088755E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2821992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884258     -1.981085 electrons x Angstroem
 Tr[quadrupol]      -965.860604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238554 eV
 added-field ion interaction         16.689080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21451E-01    rms(broyden)= 0.21448E-01
  rms(prec ) = 0.22158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2095
  7.0585  7.0585  2.8695  2.8695  1.4593  1.4593  1.3383  1.0369  1.0369  1.0625
  1.0625  0.8909  0.8909  0.6679  0.6679  0.8363  0.8363  0.3378  0.3378  0.1054
  0.1054  0.2741  0.2741  0.6737  0.6737  0.5149  0.5149  0.5980  0.5980  0.5144
  0.5144  0.3339  0.4416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13887234
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.56521193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91902485
  PAW double counting   =      7166.94385773    -7183.34647227
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.76356408
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559528 eV

  energy without entropy =     -155.33559528  energy(sigma->0) =     -155.33559528


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




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


    POTLOK:  cpu time      0.8610: real time      0.8656
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     13.0583: real time     13.1544
 BZINTS: Fermi energy:   -5.637966;   80.000000 electrons
         Band energy:-0.104777E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      1.1421: real time      1.1491
    MIXING:  cpu time      0.0748: real time      0.0753
    --------------------------------------------
      LOOP:  cpu time     15.1418: real time     15.2499

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1518840E-04  (-0.5808434E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884232     -1.981028 electrons x Angstroem
 Tr[quadrupol]      -965.860251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238540 eV
 added-field ion interaction         16.688597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20843E-01    rms(broyden)= 0.20842E-01
  rms(prec ) = 0.22258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2285
  7.4499  7.4499  2.9258  2.9258  1.4770  1.4770  1.3856  1.3856  1.0318  1.0318
  0.8789  0.8789  0.9441  0.9441  0.6637  0.6637  0.3378  0.3378  0.1054  0.1054
  0.2741  0.2741  0.7474  0.7474  0.6746  0.6746  0.5200  0.5200  0.5424  0.5139
  0.5139  0.5158  0.5158  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13840282
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.56066441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91896728
  PAW double counting   =      7166.94789822    -7183.35055571
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.76752638
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558009 eV

  energy without entropy =     -155.33558009  energy(sigma->0) =     -155.33558009


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




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


    POTLOK:  cpu time      0.8605: real time      0.8650
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     11.5679: real time     11.6610
 BZINTS: Fermi energy:   -5.637820;   80.000000 electrons
         Band energy:-0.104776E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      1.1423: real time      1.1494
    MIXING:  cpu time      0.0771: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time     13.6531: real time     13.7584

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.5391626E-05  (-0.3568301E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884236     -1.981036 electrons x Angstroem
 Tr[quadrupol]      -965.860387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238542 eV
 added-field ion interaction         16.688668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45043E-01    rms(broyden)= 0.45041E-01
  rms(prec ) = 0.47672E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2066
  7.5185  7.5185  2.9083  2.9083  1.5420  1.5420  1.3870  1.3870  1.0329  1.0329
  0.9516  0.9516  0.7485  0.7485  0.7920  0.7920  0.3378  0.3378  0.1054  0.1054
  0.2740  0.2740  0.7272  0.7272  0.6585  0.6585  0.5370  0.5143  0.5143  0.5110
  0.5110  0.5020  0.5020  0.3339  0.3365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13847179
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.56349602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91901698
  PAW double counting   =      7166.95559249    -7183.35826403
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.76480477
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558548 eV

  energy without entropy =     -155.33558548  energy(sigma->0) =     -155.33558548


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




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


    POTLOK:  cpu time      0.8584: real time      0.8632
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.6427: real time     12.7384
 BZINTS: Fermi energy:   -5.638276;   80.000000 electrons
         Band energy:-0.104777E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.1424: real time      1.1493
    MIXING:  cpu time      0.0794: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time     14.7287: real time     14.8365

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.8473870E-05  (-0.8643281E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2822703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884264     -1.981099 electrons x Angstroem
 Tr[quadrupol]      -965.860821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238558 eV
 added-field ion interaction         16.689202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21357E-01    rms(broyden)= 0.21354E-01
  rms(prec ) = 0.22117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2652
  7.5847  7.5847  3.4756  3.4756  1.5726  1.5726  1.5941  1.3064  1.3064  1.0361
  1.0361  1.0354  1.0354  0.8426  0.8426  0.3378  0.3378  0.1054  0.1054  0.2741
  0.2741  0.5364  0.5364  0.7944  0.7944  0.5347  0.5347  0.6792  0.6792  0.7358
  0.5570  0.5570  0.5107  0.5107  0.3339  0.5167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13899041
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.55843902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91897593
  PAW double counting   =      7166.94248430    -7183.34510120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.77040246
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559396 eV

  energy without entropy =     -155.33559396  energy(sigma->0) =     -155.33559396


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




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


    POTLOK:  cpu time      0.8592: real time      0.8642
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     13.0703: real time     13.1697
 BZINTS: Fermi energy:   -5.637963;   80.000000 electrons
         Band energy:-0.104777E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.1434: real time      1.1510
    MIXING:  cpu time      0.0853: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time     15.1639: real time     15.2765

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.1410615E-04  (-0.5789358E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884242     -1.981049 electrons x Angstroem
 Tr[quadrupol]      -965.860526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238546 eV
 added-field ion interaction         16.688782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20834E-01    rms(broyden)= 0.20834E-01
  rms(prec ) = 0.22252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3054
  7.9760  7.9760  3.8275  3.8275  1.7491  1.7491  1.3923  1.3923  1.2076  1.2076
  1.0321  1.0321  1.1590  0.7758  0.7758  0.3378  0.3378  0.1054  0.1054  0.2741
  0.2741  0.5294  0.5294  0.8518  0.8518  0.8009  0.8009  0.5376  0.5376  0.6594
  0.6594  0.5639  0.5639  0.5448  0.5107  0.5107  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13858241
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.55491783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91892528
  PAW double counting   =      7166.94736943    -7183.35002744
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.77340979
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557985 eV

  energy without entropy =     -155.33557985  energy(sigma->0) =     -155.33557985


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




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


    POTLOK:  cpu time      0.8584: real time      0.8630
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     11.5489: real time     11.6525
 BZINTS: Fermi energy:   -5.637820;   80.000000 electrons
         Band energy:-0.104777E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      1.1394: real time      1.1476
    MIXING:  cpu time      0.0877: real time      0.0883
    --------------------------------------------
      LOOP:  cpu time     13.6395: real time     13.7565

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.4950831E-05  (-0.3334536E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756767 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884245     -1.981057 electrons x Angstroem
 Tr[quadrupol]      -965.860642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238548 eV
 added-field ion interaction         16.688847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45039E-01    rms(broyden)= 0.45037E-01
  rms(prec ) = 0.47667E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2900
  8.0782  8.0782  3.9771  3.9771  1.7978  1.7978  1.3583  1.3583  1.3338  1.1673
  1.1673  1.0336  1.0336  0.8011  0.8011  0.3378  0.3378  0.1054  0.1054  0.2740
  0.2740  0.8065  0.8065  0.7663  0.7663  0.5315  0.5315  0.5378  0.5378  0.6599
  0.6599  0.5693  0.5523  0.5523  0.5102  0.5102  0.1917  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13864573
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.55737020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91896063
  PAW double counting   =      7166.95382236    -7183.35649133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.77105008
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558480 eV

  energy without entropy =     -155.33558480  energy(sigma->0) =     -155.33558480


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




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


    POTLOK:  cpu time      0.8586: real time      0.8641
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.7879: real time     12.8907
 BZINTS: Fermi energy:   -5.638239;   80.000000 electrons
         Band energy:-0.104778E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.1445: real time      1.1517
    MIXING:  cpu time      0.0897: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     14.8865: real time     15.0026

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7615567E-05  (-0.8499365E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2823579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884271     -1.981114 electrons x Angstroem
 Tr[quadrupol]      -965.861030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238561 eV
 added-field ion interaction         16.689328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21250E-01    rms(broyden)= 0.21247E-01
  rms(prec ) = 0.22081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3282
  8.9011  8.9011  3.9308  3.9308  1.8111  1.8111  1.3039  1.3039  1.3422  1.3422
  1.0390  1.0390  1.0200  1.0200  0.8466  0.8466  0.3378  0.3378  0.1054  0.1054
  0.2740  0.2740  0.5466  0.5466  0.8016  0.7280  0.7280  0.6821  0.6821  0.5660
  0.5660  0.5420  0.5420  0.3339  0.5813  0.5813  0.5112  0.5112  0.5247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13911299
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.55287302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91893452
  PAW double counting   =      7166.94254392    -7183.34516414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.77604477
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559242 eV

  energy without entropy =     -155.33559242  energy(sigma->0) =     -155.33559242


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.8588: real time      0.8634
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.9122: real time     13.0180
 BZINTS: Fermi energy:   -5.638021;   80.000000 electrons
         Band energy:-0.104778E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      1.1375: real time      1.1463
    MIXING:  cpu time      0.0924: real time      0.0931
    --------------------------------------------
      LOOP:  cpu time     15.0069: real time     15.1267

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1214607E-04  (-0.5698031E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884251     -1.981071 electrons x Angstroem
 Tr[quadrupol]      -965.860774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238551 eV
 added-field ion interaction         16.688959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20833E-01    rms(broyden)= 0.20833E-01
  rms(prec ) = 0.22268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3633
  9.4221  9.4221  3.9157  3.9157  1.8064  1.8064  1.6887  1.6887  1.3910  1.3910
  1.0334  1.0334  0.9592  0.9592  0.9598  0.9598  0.3378  0.3378  0.1054  0.1054
  0.2741  0.2741  0.8177  0.8177  0.5405  0.5405  0.7698  0.6049  0.6049  0.5449
  0.5449  0.6667  0.6667  0.3339  0.5764  0.5764  0.5115  0.5115  0.6023  0.5154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13875499
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.55034227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91889233
  PAW double counting   =      7166.94760545    -7183.35026341
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.77812545
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558027 eV

  energy without entropy =     -155.33558027  energy(sigma->0) =     -155.33558027


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.8558: real time      0.8616
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     11.6975: real time     11.8020
 BZINTS: Fermi energy:   -5.637949;   80.000000 electrons
         Band energy:-0.104778E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      1.1429: real time      1.1519
    MIXING:  cpu time      0.0993: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     13.8012: real time     13.9212

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2194766E-05  (-0.3030714E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884255     -1.981078 electrons x Angstroem
 Tr[quadrupol]      -965.860872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238553 eV
 added-field ion interaction         16.689020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45028E-01    rms(broyden)= 0.45026E-01
  rms(prec ) = 0.47657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3525
  9.6015  9.6015  4.0689  4.0689  1.7689  1.7689  1.6931  1.6931  1.4240  1.4240
  1.0326  1.0326  0.9515  0.9515  0.9752  0.9752  0.8182  0.8182  0.3378  0.3378
  0.1054  0.1054  0.2741  0.2741  0.5390  0.5390  0.7733  0.6359  0.6359  0.6713
  0.6713  0.5426  0.5426  0.5964  0.5540  0.5540  0.5114  0.5114  0.3339  0.2501
  0.4865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13881423
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.55264535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91892139
  PAW double counting   =      7166.95280501    -7183.35547156
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.77590427
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558247 eV

  energy without entropy =     -155.33558247  energy(sigma->0) =     -155.33558247


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.8573: real time      0.8627
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time     12.7691: real time     12.8642
 BZINTS: Fermi energy:   -5.638340;   80.000000 electrons
         Band energy:-0.104778E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      1.1460: real time      1.1534
    MIXING:  cpu time      0.1017: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time     14.8797: real time     14.9880

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.9419122E-05  (-0.8364448E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2824331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884278     -1.981130 electrons x Angstroem
 Tr[quadrupol]      -965.861224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238565 eV
 added-field ion interaction         16.689459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21175E-01    rms(broyden)= 0.21172E-01
  rms(prec ) = 0.22070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3839
 10.0350 10.0350  4.0373  4.0373  1.8297  1.8297  1.7952  1.7952  1.5297  1.5297
  1.0303  1.0303  0.9876  0.9876  0.9652  0.9652  0.7980  0.7980  0.8291  0.8291
  0.3378  0.3378  0.1054  0.1054  0.2740  0.2740  0.5394  0.5394  0.7927  0.6822
  0.6822  0.5400  0.5400  0.5094  0.5094  0.6464  0.5786  0.5786  0.5113  0.5113
  0.5206  0.3339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13924004
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.54863522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91890755
  PAW double counting   =      7166.94295384    -7183.34557666
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.78037953
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559189 eV

  energy without entropy =     -155.33559189  energy(sigma->0) =     -155.33559189


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.8574: real time      0.8620
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     12.7707: real time     12.8747
 BZINTS: Fermi energy:   -5.638079;   80.000000 electrons
         Band energy:-0.104778E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      1.1415: real time      1.1489
    MIXING:  cpu time      0.1044: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time     14.8796: real time     14.9963

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1054890E-04  (-0.5630903E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884261     -1.981091 electrons x Angstroem
 Tr[quadrupol]      -965.861002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238556 eV
 added-field ion interaction         16.689135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20837E-01    rms(broyden)= 0.20837E-01
  rms(prec ) = 0.22290E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4164
 10.4096 10.4096  4.1874  4.1874  2.3366  2.0232  2.0232  1.5020  1.5020  1.4360
  1.0768  1.0768  1.0324  1.0324  1.1213  1.1213  0.8411  0.8411  0.3378  0.3378
  0.1054  0.1054  0.2741  0.2741  0.5405  0.5405  0.7846  0.7846  0.7324  0.7324
  0.5459  0.5459  0.7023  0.6361  0.6361  0.3339  0.5967  0.5967  0.5298  0.5115
  0.5115  0.5240  0.5240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13892573
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.54686051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91887069
  PAW double counting   =      7166.94795175    -7183.35060966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.78175741
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558134 eV

  energy without entropy =     -155.33558134  energy(sigma->0) =     -155.33558134


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.8564: real time      0.8611
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     11.6907: real time     11.7854
 BZINTS: Fermi energy:   -5.637977;   80.000000 electrons
         Band energy:-0.104778E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      1.1404: real time      1.1497
    MIXING:  cpu time      0.1063: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time     13.8003: real time     13.9099

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1553908E-05  (-0.2842112E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2756783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884264     -1.981098 electrons x Angstroem
 Tr[quadrupol]      -965.861087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238558 eV
 added-field ion interaction         16.689195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45017E-01    rms(broyden)= 0.45015E-01
  rms(prec ) = 0.47646E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3976
 11.0836  9.9091  4.3324  4.3324  2.0581  2.0581  2.1421  1.4982  1.4982  1.0946
  1.0946  1.0328  1.0328  1.2086  1.2086  1.2428  0.8522  0.8522  0.3378  0.3378
  0.1054  0.1054  0.2741  0.2741  0.5405  0.5405  0.8148  0.8148  0.5463  0.5463
  0.2122  0.7092  0.7092  0.7022  0.5273  0.5273  0.6243  0.6243  0.3339  0.5991
  0.5991  0.5338  0.5116  0.5116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13898332
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.54901110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91889439
  PAW double counting   =      7166.95218523    -7183.35485010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.77967961
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33557978 eV

  energy without entropy =     -155.33557978  energy(sigma->0) =     -155.33557978


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.8555: real time      0.8611
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     12.7837: real time     12.8800
 BZINTS: Fermi energy:   -5.638313;   80.000000 electrons
         Band energy:-0.104778E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      1.1436: real time      1.1512
    MIXING:  cpu time      0.1018: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time     14.8902: real time     15.0004

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1221885E-04  (-0.8261831E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2824949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884285     -1.981146 electrons x Angstroem
 Tr[quadrupol]      -965.861409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238569 eV
 added-field ion interaction         16.689599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21123E-01    rms(broyden)= 0.21120E-01
  rms(prec ) = 0.22074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5834
 12.3668  5.1705  5.1705  3.1481  3.1481  2.4862  2.4862  2.2759  1.9718  1.9718
  1.6503  1.6503  1.2057  1.2057  0.9937  0.9937  1.0917  1.0917  0.9655  0.9655
  0.0057  0.0001  0.5340  0.5340  0.7683  0.7683  0.8213  0.8213  0.3097  0.8187
  0.4639  0.4639  0.4185  0.7275  0.6973  0.6973  0.6278  0.6278  0.6100  0.6100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13937616
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.54535236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91888907
  PAW double counting   =      7166.94340927    -7183.34603434
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.78377789
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33559200 eV

  energy without entropy =     -155.33559200  energy(sigma->0) =     -155.33559200


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.8577: real time      0.8623
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time     12.5002: real time     12.5967
 BZINTS: Fermi energy:   -5.638221;   80.000000 electrons
         Band energy:-0.104779E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      1.1418: real time      1.1488
    MIXING:  cpu time      0.0982: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     14.6034: real time     14.7121

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.4928492E-05  (-0.5479946E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884270     -1.981113 electrons x Angstroem
 Tr[quadrupol]      -965.861197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238561 eV
 added-field ion interaction         16.689317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20876E-01    rms(broyden)= 0.20876E-01
  rms(prec ) = 0.22305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5557
 12.3699  5.1699  5.1699  3.2070  3.2070  2.5006  2.5006  2.2703  1.9497  1.9497
  1.6506  1.6506  1.1982  1.1982  0.9810  0.9810  0.0121  0.0000  1.0920  1.0920
  0.9370  0.9370  0.3498  0.3498  0.5669  0.5669  0.8970  0.8970  0.7626  0.7626
  0.3612  0.3612  0.8128  0.5674  0.5674  0.6909  0.6161  0.6253  0.6253  0.6889
  0.6889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13910205
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.54303971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91883303
  PAW double counting   =      7166.94502321    -7183.34767320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.78573055
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558707 eV

  energy without entropy =     -155.33558707  energy(sigma->0) =     -155.33558707


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.8565: real time      0.8612
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     11.4207: real time     11.5050
 BZINTS: Fermi energy:   -5.638107;   80.000000 electrons
         Band energy:-0.104779E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      1.1444: real time      1.1517
    MIXING:  cpu time      0.1002: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     13.5275: real time     13.6242

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.2858552E-05  (-0.2392135E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884274     -1.981122 electrons x Angstroem
 Tr[quadrupol]      -965.861274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238563 eV
 added-field ion interaction         16.689391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20858E-01    rms(broyden)= 0.20858E-01
  rms(prec ) = 0.22248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5138
 12.2249  5.1732  5.1732  3.1002  3.1002  2.5295  2.5295  2.2693  2.0133  2.0133
  1.6111  1.6111  1.2073  1.2073  0.9941  0.9941  1.1185  1.1185  0.9360  0.9360
  0.0000  0.0085  0.0406  0.5437  0.5437  0.3207  0.3207  0.3667  0.3667  0.7610
  0.7610  0.8999  0.8999  0.8109  0.5822  0.5822  0.6629  0.6261  0.6266  0.6266
  0.6834  0.6834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13917378
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.54353086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91882337
  PAW double counting   =      7166.94604132    -7183.34869113
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.78529877
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558422 eV

  energy without entropy =     -155.33558422  energy(sigma->0) =     -155.33558422


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.8563: real time      0.8609
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     11.5680: real time     11.6549
 BZINTS: Fermi energy:   -5.638108;   80.000000 electrons
         Band energy:-0.104779E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time     12.4300: real time     12.5215

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3406794E-06  (-0.1610535E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2829254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884274     -1.981122 electrons x Angstroem
 Tr[quadrupol]      -965.861276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238563 eV
 added-field ion interaction         16.689393 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.13917598
  Ewald energy   TEWEN  =     38723.81777262
  -Hartree energ DENC   =    -41522.54353827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.91882226
  PAW double counting   =      7166.94599569    -7183.34864551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1047.78529209
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.33558388 eV

  energy without entropy =     -155.33558388  energy(sigma->0) =     -155.33558388


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




 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 -62.4033       2 -57.3650       3 -61.3774       4 -57.6068       5 -59.4692
       6 -64.1034       7 -58.2434       8 -63.1459       9 -42.3113      10 -48.5865
      11 -46.1747      12 -44.2893      13 -47.7350      14 -41.7188      15 -47.1100
      16 -43.0681      17 -74.8646      18 -71.8115      19 -77.6356      20 -73.0539
      21 -70.8958      22 -71.1640      23 -75.9165      24 -76.6585
 
 
 
 E-fermi :  -5.6381     XC(G=0):  -1.5308     alpha+bet : -0.6196

 Fermi energy:        -5.6381077455

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7766      2.00000
      2     -25.7824      2.00000
      3     -25.0209      2.00000
      4     -23.9619      2.00000
      5     -22.1985      2.00000
      6     -20.9327      2.00000
      7     -20.2818      2.00000
      8     -19.9913      2.00000
      9     -18.7371      2.00000
     10     -17.8680      2.00000
     11     -17.2038      2.00000
     12     -16.2676      2.00000
     13     -14.8305      2.00000
     14     -13.6450      2.00000
     15     -12.8801      2.00000
     16     -12.7798      2.00000
     17     -12.5552      2.00000
     18     -12.4837      2.00000
     19     -12.2254      2.00000
     20     -11.7452      2.00000
     21     -11.5450      2.00000
     22     -11.4033      2.00000
     23     -10.9489      2.00000
     24     -10.7741      2.00000
     25     -10.6245      2.00000
     26      -9.8625      2.00000
     27      -9.7183      2.00000
     28      -9.7020      2.00000
     29      -8.1732      2.00000
     30      -8.0151      2.00000
     31      -7.9659      2.00000
     32      -6.9670      2.00000
     33      -6.7653      2.00000
     34      -6.6960      2.00000
     35      -6.3496      2.00000
     36      -6.0883      2.00000
     37      -6.0423      2.00000
     38      -5.7740      2.00000
     39      -5.6590      2.00000
     40      -5.6410      2.00000
     41      -5.6381      0.00000
     42      -5.3562      0.00000
     43      -4.6387      0.00000
     44      -4.4095      0.00000
     45      -4.3342      0.00000
     46      -4.1844      0.00000
     47      -4.1420      0.00000
     48      -3.8000      0.00000
     49      -3.6628      0.00000
     50      -3.4082      0.00000
     51      -3.3555      0.00000
     52      -3.1458      0.00000
     53      -3.0201      0.00000
     54      -2.9073      0.00000
     55      -2.8012      0.00000
     56      -2.7937      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7673      2.00000
      2     -25.7734      2.00000
      3     -25.0123      2.00000
      4     -23.9534      2.00000
      5     -22.1894      2.00000
      6     -20.9238      2.00000
      7     -20.2726      2.00000
      8     -19.9848      2.00000
      9     -18.7153      2.00000
     10     -17.8457      2.00000
     11     -17.1814      2.00000
     12     -16.2433      2.00000
     13     -14.8049      2.00000
     14     -13.6192      2.00000
     15     -12.8574      2.00000
     16     -12.7847      2.00000
     17     -12.7112      2.00000
     18     -12.4650      2.00000
     19     -12.2037      2.00000
     20     -11.7675      2.00000
     21     -11.6742      2.00000
     22     -11.3857      2.00000
     23     -10.9778      2.00000
     24     -10.8880      2.00000
     25     -10.6107      2.00000
     26      -9.8847      2.00000
     27      -9.8342      2.00000
     28      -9.6891      2.00000
     29      -8.1886      2.00000
     30      -8.1162      2.00000
     31      -7.9792      2.00000
     32      -6.9835      2.00000
     33      -6.8276      2.00000
     34      -6.7403      2.00000
     35      -6.3684      2.00000
     36      -6.1485      2.00000
     37      -6.0922      2.00000
     38      -5.7836      2.00000
     39      -5.7004      2.00000
     40      -5.6474      2.00000
     41      -5.4412      0.00000
     42      -5.1902      0.00000
     43      -4.6985      0.00000
     44      -4.4431      0.00000
     45      -4.0565      0.00000
     46      -3.9525      0.00000
     47      -3.7764      0.00000
     48      -3.6548      0.00000
     49      -3.5539      0.00000
     50      -3.3359      0.00000
     51      -3.1394      0.00000
     52      -3.0688      0.00000
     53      -2.7759      0.00000
     54      -2.6380      0.00000
     55      -2.5391      0.00000
     56      -2.4525      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7522      2.00000
      2     -25.7589      2.00000
      3     -24.9982      2.00000
      4     -23.9395      2.00000
      5     -22.1746      2.00000
      6     -20.9093      2.00000
      7     -20.2576      2.00000
      8     -19.9742      2.00000
      9     -18.6792      2.00000
     10     -17.8087      2.00000
     11     -17.1443      2.00000
     12     -16.2034      2.00000
     13     -14.7631      2.00000
     14     -13.5770      2.00000
     15     -12.9456      2.00000
     16     -12.8205      2.00000
     17     -12.7947      2.00000
     18     -12.4448      2.00000
     19     -12.1687      2.00000
     20     -11.8825      2.00000
     21     -11.7852      2.00000
     22     -11.3661      2.00000
     23     -11.0892      2.00000
     24     -10.9859      2.00000
     25     -10.5937      2.00000
     26     -10.0180      2.00000
     27      -9.9050      2.00000
     28      -9.6789      2.00000
     29      -8.3124      2.00000
     30      -8.2112      2.00000
     31      -7.9684      2.00000
     32      -7.0399      2.00000
     33      -6.9879      2.00000
     34      -6.7288      2.00000
     35      -6.4074      2.00000
     36      -6.3014      2.00000
     37      -6.0947      2.00000
     38      -5.8197      2.00000
     39      -5.7158      2.00000
     40      -5.6951      2.00000
     41      -5.4816      0.00000
     42      -4.8952      0.00000
     43      -4.4950      0.00000
     44      -4.0592      0.00000
     45      -3.8603      0.00000
     46      -3.7576      0.00000
     47      -3.2154      0.00000
     48      -3.1091      0.00000
     49      -2.9065      0.00000
     50      -2.6769      0.00000
     51      -2.6394      0.00000
     52      -2.5712      0.00000
     53      -2.2399      0.00000
     54      -2.1349      0.00000
     55      -2.0198      0.00000
     56      -1.8477      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.7766      2.00000
      2     -25.7824      2.00000
      3     -25.0209      2.00000
      4     -23.9619      2.00000
      5     -22.1985      2.00000
      6     -20.9327      2.00000
      7     -20.2818      2.00000
      8     -19.9913      2.00000
      9     -18.7371      2.00000
     10     -17.8681      2.00000
     11     -17.2038      2.00000
     12     -16.2675      2.00000
     13     -14.8305      2.00000
     14     -13.6449      2.00000
     15     -12.8815      2.00000
     16     -12.7788      2.00000
     17     -12.5551      2.00000
     18     -12.4838      2.00000
     19     -12.2256      2.00000
     20     -11.7440      2.00000
     21     -11.5451      2.00000
     22     -11.4033      2.00000
     23     -10.9497      2.00000
     24     -10.7740      2.00000
     25     -10.6246      2.00000
     26      -9.8626      2.00000
     27      -9.7183      2.00000
     28      -9.7019      2.00000
     29      -8.1733      2.00000
     30      -8.0152      2.00000
     31      -7.9659      2.00000
     32      -6.9660      2.00000
     33      -6.7654      2.00000
     34      -6.6961      2.00000
     35      -6.3505      2.00000
     36      -6.0885      2.00000
     37      -6.0421      2.00000
     38      -5.7740      2.00000
     39      -5.6432      2.00000
     40      -5.6382      2.00000
     41      -5.6381      0.00000
     42      -5.3658      0.00000
     43      -4.6711      0.00000
     44      -4.4049      0.00000
     45      -4.3342      0.00000
     46      -4.2154      0.00000
     47      -4.0827      0.00000
     48      -3.8003      0.00000
     49      -3.5887      0.00000
     50      -3.4537      0.00000
     51      -3.3558      0.00000
     52      -3.3316      0.00000
     53      -3.2182      0.00000
     54      -2.9069      0.00000
     55      -2.7965      0.00000
     56      -2.6662      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.7673      2.00000
      2     -25.7734      2.00000
      3     -25.0123      2.00000
      4     -23.9534      2.00000
      5     -22.1894      2.00000
      6     -20.9238      2.00000
      7     -20.2726      2.00000
      8     -19.9848      2.00000
      9     -18.7153      2.00000
     10     -17.8457      2.00000
     11     -17.1814      2.00000
     12     -16.2433      2.00000
     13     -14.8049      2.00000
     14     -13.6191      2.00000
     15     -12.8570      2.00000
     16     -12.7851      2.00000
     17     -12.7119      2.00000
     18     -12.4649      2.00000
     19     -12.2037      2.00000
     20     -11.7666      2.00000
     21     -11.6745      2.00000
     22     -11.3858      2.00000
     23     -10.9776      2.00000
     24     -10.8882      2.00000
     25     -10.6107      2.00000
     26      -9.8848      2.00000
     27      -9.8342      2.00000
     28      -9.6891      2.00000
     29      -8.1886      2.00000
     30      -8.1163      2.00000
     31      -7.9791      2.00000
     32      -6.9832      2.00000
     33      -6.8281      2.00000
     34      -6.7405      2.00000
     35      -6.3687      2.00000
     36      -6.1479      2.00000
     37      -6.0922      2.00000
     38      -5.7837      2.00000
     39      -5.7006      2.00000
     40      -5.6473      2.00000
     41      -5.4244      0.00000
     42      -5.1981      0.00000
     43      -4.6984      0.00000
     44      -4.4663      0.00000
     45      -4.0606      0.00000
     46      -3.9305      0.00000
     47      -3.7651      0.00000
     48      -3.6751      0.00000
     49      -3.5590      0.00000
     50      -3.2422      0.00000
     51      -3.1551      0.00000
     52      -3.1060      0.00000
     53      -2.9784      0.00000
     54      -2.8193      0.00000
     55      -2.5320      0.00000
     56      -2.4275      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.7522      2.00000
      2     -25.7589      2.00000
      3     -24.9982      2.00000
      4     -23.9395      2.00000
      5     -22.1746      2.00000
      6     -20.9093      2.00000
      7     -20.2576      2.00000
      8     -19.9742      2.00000
      9     -18.6792      2.00000
     10     -17.8087      2.00000
     11     -17.1443      2.00000
     12     -16.2034      2.00000
     13     -14.7631      2.00000
     14     -13.5771      2.00000
     15     -12.9449      2.00000
     16     -12.8233      2.00000
     17     -12.7914      2.00000
     18     -12.4450      2.00000
     19     -12.1687      2.00000
     20     -11.8842      2.00000
     21     -11.7857      2.00000
     22     -11.3662      2.00000
     23     -11.0889      2.00000
     24     -10.9852      2.00000
     25     -10.5937      2.00000
     26     -10.0179      2.00000
     27      -9.9047      2.00000
     28      -9.6789      2.00000
     29      -8.3125      2.00000
     30      -8.2109      2.00000
     31      -7.9686      2.00000
     32      -7.0401      2.00000
     33      -6.9884      2.00000
     34      -6.7285      2.00000
     35      -6.4077      2.00000
     36      -6.3010      2.00000
     37      -6.0943      2.00000
     38      -5.8197      2.00000
     39      -5.7156      2.00000
     40      -5.6948      2.00000
     41      -5.4812      0.00000
     42      -4.8952      0.00000
     43      -4.5021      0.00000
     44      -4.0335      0.00000
     45      -3.8590      0.00000
     46      -3.7609      0.00000
     47      -3.2626      0.00000
     48      -3.1204      0.00000
     49      -2.8683      0.00000
     50      -2.6877      0.00000
     51      -2.5956      0.00000
     52      -2.5423      0.00000
     53      -2.2507      0.00000
     54      -2.1377      0.00000
     55      -2.0511      0.00000
     56      -1.9581      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7766      2.00000
      2     -25.7824      2.00000
      3     -25.0209      2.00000
      4     -23.9619      2.00000
      5     -22.1985      2.00000
      6     -20.9327      2.00000
      7     -20.2818      2.00000
      8     -19.9913      2.00000
      9     -18.7371      2.00000
     10     -17.8681      2.00000
     11     -17.2038      2.00000
     12     -16.2675      2.00000
     13     -14.8304      2.00000
     14     -13.6449      2.00000
     15     -12.8836      2.00000
     16     -12.7773      2.00000
     17     -12.5551      2.00000
     18     -12.4839      2.00000
     19     -12.2258      2.00000
     20     -11.7419      2.00000
     21     -11.5453      2.00000
     22     -11.4033      2.00000
     23     -10.9509      2.00000
     24     -10.7738      2.00000
     25     -10.6247      2.00000
     26      -9.8628      2.00000
     27      -9.7183      2.00000
     28      -9.7017      2.00000
     29      -8.1734      2.00000
     30      -8.0153      2.00000
     31      -7.9659      2.00000
     32      -6.9643      2.00000
     33      -6.7656      2.00000
     34      -6.6962      2.00000
     35      -6.3519      2.00000
     36      -6.0888      2.00000
     37      -6.0417      2.00000
     38      -5.7740      2.00000
     39      -5.6409      2.00000
     40      -5.6384      2.00000
     41      -5.6063      0.00000
     42      -5.3807      0.00000
     43      -4.7629      0.00000
     44      -4.3428      0.00000
     45      -4.3341      0.00000
     46      -4.1655      0.00000
     47      -3.9733      0.00000
     48      -3.8835      0.00000
     49      -3.7146      0.00000
     50      -3.5930      0.00000
     51      -3.3563      0.00000
     52      -3.3524      0.00000
     53      -3.1825      0.00000
     54      -3.0949      0.00000
     55      -2.7474      0.00000
     56      -2.5463      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7673      2.00000
      2     -25.7734      2.00000
      3     -25.0123      2.00000
      4     -23.9534      2.00000
      5     -22.1894      2.00000
      6     -20.9238      2.00000
      7     -20.2726      2.00000
      8     -19.9848      2.00000
      9     -18.7153      2.00000
     10     -17.8457      2.00000
     11     -17.1814      2.00000
     12     -16.2433      2.00000
     13     -14.8049      2.00000
     14     -13.6189      2.00000
     15     -12.8563      2.00000
     16     -12.7857      2.00000
     17     -12.7131      2.00000
     18     -12.4648      2.00000
     19     -12.2037      2.00000
     20     -11.7650      2.00000
     21     -11.6750      2.00000
     22     -11.3861      2.00000
     23     -10.9773      2.00000
     24     -10.8884      2.00000
     25     -10.6106      2.00000
     26      -9.8850      2.00000
     27      -9.8343      2.00000
     28      -9.6891      2.00000
     29      -8.1886      2.00000
     30      -8.1164      2.00000
     31      -7.9789      2.00000
     32      -6.9827      2.00000
     33      -6.8288      2.00000
     34      -6.7408      2.00000
     35      -6.3692      2.00000
     36      -6.1470      2.00000
     37      -6.0922      2.00000
     38      -5.7840      2.00000
     39      -5.7009      2.00000
     40      -5.6470      2.00000
     41      -5.3923      0.00000
     42      -5.2150      0.00000
     43      -4.6952      0.00000
     44      -4.5179      0.00000
     45      -4.0612      0.00000
     46      -3.8580      0.00000
     47      -3.7499      0.00000
     48      -3.6553      0.00000
     49      -3.5050      0.00000
     50      -3.4375      0.00000
     51      -3.2421      0.00000
     52      -3.1235      0.00000
     53      -2.9978      0.00000
     54      -2.8406      0.00000
     55      -2.6925      0.00000
     56      -2.4034      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.7522      2.00000
      2     -25.7589      2.00000
      3     -24.9982      2.00000
      4     -23.9395      2.00000
      5     -22.1746      2.00000
      6     -20.9093      2.00000
      7     -20.2576      2.00000
      8     -19.9742      2.00000
      9     -18.6792      2.00000
     10     -17.8087      2.00000
     11     -17.1443      2.00000
     12     -16.2034      2.00000
     13     -14.7631      2.00000
     14     -13.5772      2.00000
     15     -12.9437      2.00000
     16     -12.8268      2.00000
     17     -12.7870      2.00000
     18     -12.4453      2.00000
     19     -12.1689      2.00000
     20     -11.8870      2.00000
     21     -11.7865      2.00000
     22     -11.3662      2.00000
     23     -11.0884      2.00000
     24     -10.9841      2.00000
     25     -10.5936      2.00000
     26     -10.0176      2.00000
     27      -9.9042      2.00000
     28      -9.6788      2.00000
     29      -8.3127      2.00000
     30      -8.2103      2.00000
     31      -7.9688      2.00000
     32      -7.0404      2.00000
     33      -6.9892      2.00000
     34      -6.7281      2.00000
     35      -6.4082      2.00000
     36      -6.3003      2.00000
     37      -6.0936      2.00000
     38      -5.8197      2.00000
     39      -5.7152      2.00000
     40      -5.6944      2.00000
     41      -5.4806      0.00000
     42      -4.8953      0.00000
     43      -4.5131      0.00000
     44      -3.9807      0.00000
     45      -3.8623      0.00000
     46      -3.7714      0.00000
     47      -3.3436      0.00000
     48      -3.1306      0.00000
     49      -2.7705      0.00000
     50      -2.6668      0.00000
     51      -2.5433      0.00000
     52      -2.4725      0.00000
     53      -2.3880      0.00000
     54      -2.2197      0.00000
     55      -2.1043      0.00000
     56      -2.0061      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
 10.483  13.947   0.000  -0.000  -0.000  -0.003   0.006   0.000
 13.947  18.555   0.001  -0.001  -0.000  -0.005   0.008   0.000
  0.000   0.001  -4.564   0.013   0.000   8.923  -0.021  -0.000
 -0.000  -0.001   0.013  -4.588   0.000  -0.021   8.962  -0.000
 -0.000  -0.000   0.000   0.000  -4.558  -0.000  -0.000   8.913
 -0.003  -0.005   8.923  -0.021  -0.000 -19.595   0.034   0.000
  0.006   0.008  -0.021   8.962  -0.000   0.034 -19.656   0.000
  0.000   0.000  -0.000  -0.000   8.913   0.000   0.000 -19.580
 total augmentation occupancy for first ion, spin component:           1
  8.772  -3.980   0.504  -1.065   0.000   0.093  -0.199   0.000
 -3.980   1.927  -0.303   0.633   0.000  -0.056   0.120   0.000
  0.504  -0.303   1.431  -0.386   0.000   0.104  -0.064   0.000
 -1.065   0.633  -0.386   2.120   0.000  -0.064   0.220   0.000
  0.000   0.000   0.000   0.000   1.260   0.000   0.000   0.076
  0.093  -0.056   0.104  -0.064   0.000   0.009  -0.010   0.000
 -0.199   0.120  -0.064   0.220   0.000  -0.010   0.026   0.000
  0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.005


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


    CHARGE:  cpu time      1.1404: real time      1.1474
    FORLOC:  cpu time      0.1300: real time      0.1305
    FORNL :  cpu time      1.9663: real time      1.9815
    STRESS:  cpu time     10.9282: real time     11.0112
    FORCOR:  cpu time      0.9183: real time      0.9229
    FORHAR:  cpu time      0.3338: real time      0.3353
    MIXING:  cpu time      0.1109: real time      0.1117
    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)   -1.20833

 E6    (eV) :    -0.8942
 E8    (eV) :    -0.3142
 % E8        : 26.00
    FORVDW:  cpu time      0.0625: real time      0.0629

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.68835    13.68835    13.68835
  Ewald   39057.25441 39232.88657-39566.32650     0.00000  -922.92349    -0.00000
  Hartree 40343.31306 40242.68835-39052.85169     0.00000  -290.52032    -0.00000
  E(xc)    -312.08510  -310.06966  -302.76884     0.00000    -4.13389     0.00000
  Local  -80391.47824-80421.45896 77857.72845     0.00000  1110.78138     0.00000
  n-local  -109.12607  -116.79213  -145.59230     0.00153    16.44954    -0.00016
  augment     3.86132     3.98165     4.07800    -0.00000    -0.14512    -0.00000
  Kinetic  1397.67751  1359.62545  1195.03471    -0.00721    88.82216     0.00167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.63484    -1.50514    -1.00040    -0.00000    -0.03703    -0.00000
  -------------------------------------------------------------------------------------
  Total       1.47040     3.04449     1.98978     0.00000    -1.70677     0.00000
  in kB       1.13173     2.34326     1.53148     0.00000    -1.31366     0.00000
  external pressure =        1.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2081.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors
     4.018630062 10.417847981 54.450139926     0.248841019  0.105117000  0.020111848


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E-14 0.419E+02 -.424E+03   0.158E-14 -.431E+02 0.427E+03   -.166E-20 0.120E+01 -.186E+01   0.484E-13 -.552E-02 0.355E+00
   0.480E-13 0.353E+02 0.263E+03   -.400E-14 -.371E+02 -.259E+03   -.214E-21 0.179E+01 -.350E+01   -.605E-14 -.202E+00 0.609E+00
   0.414E-13 0.793E+02 -.276E+03   0.469E-14 -.803E+02 0.278E+03   0.539E-20 0.962E+00 -.173E+01   -.813E-13 -.133E-01 0.431E+00
   0.117E-14 0.807E+02 0.156E+03   -.565E-15 -.822E+02 -.153E+03   0.551E-20 0.160E+01 -.284E+01   -.167E-13 -.121E+00 0.269E+00
   0.740E-15 0.428E+02 -.106E+03   -.154E-14 -.443E+02 0.109E+03   -.249E-19 0.136E+01 -.253E+01   0.243E-13 0.464E-01 0.480E+00
   0.102E-14 0.887E+02 -.599E+03   -.151E-14 -.903E+02 0.603E+03   0.202E-20 0.135E+01 -.261E+01   -.958E-13 0.267E-01 0.337E+00
   0.415E-13 0.578E+02 0.430E+02   0.185E-14 -.594E+02 -.400E+02   -.271E-20 0.151E+01 -.243E+01   -.454E-13 0.461E-01 0.328E+00
   0.510E-13 0.244E+02 -.520E+03   0.296E-15 -.257E+02 0.523E+03   0.134E-19 0.130E+01 -.227E+01   -.339E-13 -.401E-01 0.381E+00
   -.386E-16 0.178E+02 0.381E+01   -.895E-15 -.200E+02 0.532E+00   -.149E-20 0.246E+01 -.532E+01   0.183E-14 -.168E-01 0.844E-01
   0.531E-15 0.270E+02 -.171E+03   0.671E-15 -.291E+02 0.176E+03   0.126E-23 0.238E+01 -.537E+01   -.119E-13 0.187E-01 0.510E-01
   0.625E-14 0.261E+02 -.113E+03   0.856E-16 -.282E+02 0.117E+03   -.104E-20 0.240E+01 -.526E+01   -.883E-14 0.445E-02 0.996E-01
   -.710E-15 0.127E+02 -.622E+02   -.444E-15 -.148E+02 0.666E+02   -.371E-21 0.242E+01 -.531E+01   0.171E-14 0.133E-02 0.120E+00
   0.572E-14 0.838E+01 -.162E+03   -.323E-15 -.105E+02 0.167E+03   -.414E-21 0.241E+01 -.532E+01   -.322E-15 -.118E-01 0.790E-01
   0.698E-14 0.119E+02 0.354E+02   0.368E-15 -.140E+02 -.310E+02   -.147E-21 0.247E+01 -.539E+01   -.720E-14 -.555E-01 0.178E+00
   -.111E-14 0.102E+02 -.144E+03   -.440E-15 -.123E+02 0.149E+03   -.951E-21 0.242E+01 -.528E+01   0.740E-14 -.317E-02 0.828E-01
   0.575E-14 0.115E+02 -.272E+02   -.624E-15 -.136E+02 0.315E+02   0.486E-21 0.245E+01 -.530E+01   -.869E-14 0.819E-02 0.929E-01
   0.704E-13 -.427E+02 0.138E+03   -.811E-14 0.597E+02 -.177E+03   -.113E-19 -.165E+02 0.384E+02   -.193E-12 -.715E-01 0.589E+00
   0.724E-13 -.387E+02 0.536E+03   -.355E-14 0.558E+02 -.576E+03   0.124E-19 -.165E+02 0.391E+02   -.655E-13 0.527E-01 0.328E+00
   -.281E-14 -.342E+02 -.331E+03   0.508E-14 0.511E+02 0.293E+03   -.453E-20 -.164E+02 0.379E+02   -.168E-12 -.465E-02 0.535E+00
   -.361E-14 -.904E+02 0.354E+03   -.464E-15 0.108E+03 -.395E+03   0.175E-19 -.171E+02 0.393E+02   0.246E-13 0.156E+00 0.582E+00
   0.712E-13 -.102E+03 0.742E+03   -.331E-14 0.119E+03 -.781E+03   0.271E-20 -.173E+02 0.389E+02   0.460E-14 0.177E+00 -.376E+00
   -.124E-14 -.191E+02 0.653E+03   -.208E-14 0.360E+02 -.691E+03   -.249E-19 -.160E+02 0.386E+02   0.172E-13 -.203E+00 0.200E+00
   -.194E-14 -.560E+02 -.478E+02   0.356E-14 0.728E+02 0.908E+01   0.557E-20 -.163E+02 0.387E+02   0.798E-13 -.131E-01 0.453E+00
   0.679E-13 -.857E+02 -.192E+03   0.604E-14 0.102E+03 0.154E+03   0.261E-19 -.162E+02 0.384E+02   -.112E-12 -.188E-01 0.500E+00
 -----------------------------------------------------------------------------------------------
   0.482E-12 0.108E+03 -.251E+03   -.363E-14 -.171E-12 -.398E-12   0.164E-19 -.102E+03 0.247E+03   -.645E-12 -.242E+00 0.679E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -12.38845     27.75500        -0.000000     -0.311770      0.941354
      2.00932     -7.62058     22.90813         0.000000     -0.462837      0.975379
      2.00932     -9.35131     26.78563         0.000000     -0.317742      0.849918
      0.00000    -10.65773     23.87750        -0.000000     -0.288760      0.752632
      0.00000     -6.31417     25.81625        -0.000000     -0.320161      0.882675
      0.00000     -8.04489     29.69375         0.000000     -0.419890      0.939844
      2.00932     -3.27702     24.84688        -0.000000     -0.308035      0.799374
      2.00932     -5.00775     28.72438        -0.000000     -0.329757      0.864447
      0.00000    -11.10299     24.87506        -0.000000      0.026984     -1.000388
      0.00000     -8.49015     30.69131        -0.000000      0.046389     -0.598251
      2.00932     -9.79657     27.78319        -0.000000      0.048817     -0.907648
      0.00000     -6.75943     26.81381        -0.000000      0.087745     -0.942606
      2.00932     -5.45301     29.72194        -0.000000      0.017117     -0.714321
      2.00932     -8.06585     23.90569        -0.000000      0.089152     -0.890981
      0.00000    -12.83371     28.75256        -0.000000     -0.012995     -0.813717
      2.00932     -3.72228     25.84444        -0.000000      0.047313     -1.006933
      2.00932     -8.87853     25.72643         0.000000      0.132167      0.294586
      2.00932     -2.80425     23.78767        -0.000000      0.395742     -0.187932
      0.00000     -7.57211     28.63455        -0.000000      0.207016      0.160113
      0.00000     -5.84139     24.75705        -0.000000      0.364670     -0.241736
      2.00932     -7.14781     21.84892         0.000000      0.490746     -0.575879
      0.00000    -10.18495     22.81830        -0.000000      0.411291     -0.177696
      0.00000    -11.91568     26.69580         0.000000      0.203617      0.288549
      2.00932     -4.53497     27.66518         0.000000      0.203180      0.309215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      6.152609      2.742915


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -156.54391635 eV

  energy  without entropy=     -156.54391635  energy(sigma->0) =     -156.54391635
 


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


    POTLOK:  cpu time      0.8714: real time      0.8758


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


 writing wavefunctions
     LOOP+:  cpu time    787.1819: real time    793.2876
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.638108;   80.000000 electrons
         Band energy:-0.104779E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   316671. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      67524. kBytes
   fftplans  :      56483. kBytes
   grid      :      98102. kBytes
   one-center:         18. kBytes
   wavefun   :      64544. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      838.785
                            User time (sec):      787.718
                          System time (sec):       51.067
                         Elapsed time (sec):      845.707
  
                   Maximum memory used (kb):      766548.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       343272
                          Major page faults:          103
                 Voluntary context switches:         1277
