 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  15:18:30
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.353  0.015-  15 1.09  22 1.16
   2  0.500  0.395  0.515-  14 1.09  21 1.16
   3  0.500  0.563  0.515-  11 1.09  17 1.16
   4  0.000  0.521  0.015-   9 1.09  23 1.16
   5  0.000  0.605  0.015-  12 1.09  19 1.16
   6  0.000  0.437  0.015-  10 1.09  20 1.16
   7  0.500  0.479  0.515-  16 1.09  18 1.16
   8  0.500  0.647  0.515-  13 1.09  24 1.16
   9  0.000  0.521  0.272-   4 1.09
  10  0.000  0.437  0.272-   6 1.09
  11  0.500  0.563  0.772-   3 1.09
  12  0.000  0.605  0.272-   5 1.09
  13  0.500  0.647  0.772-   8 1.09
  14  0.500  0.395  0.772-   2 1.09
  15  0.000  0.353  0.272-   1 1.09
  16  0.500  0.479  0.772-   7 1.09
  17  0.500  0.563  0.241-   3 1.16
  18  0.500  0.479  0.241-   7 1.16
  19  0.000  0.605  0.741-   5 1.16
  20  0.000  0.437  0.741-   6 1.16
  21  0.500  0.395  0.241-   2 1.16
  22  0.000  0.353  0.741-   1 1.16
  23  0.000  0.521  0.741-   4 1.16
  24  0.500  0.647  0.241-   8 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.0566344663
 C/A-ratio  =    14.0963748769
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (   0.0000000000,  56.6481158467,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     966.6434

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 56.648115847  0.000000000     0.000000000  0.017652838  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 56.648115847  4.246223031     0.248841019  0.017652838  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.353056756  0.014532289
     0.500000000  0.395040540  0.514532289
     0.500000000  0.562975676  0.514532289
     0.000000000  0.520991892  0.014532289
     0.000000000  0.604959460  0.014532289
     0.000000000  0.437024324  0.014532289
     0.500000000  0.479008108  0.514532289
     0.500000000  0.646943244  0.514532289
     0.000000000  0.520991892  0.271801134
     0.000000000  0.437024324  0.271801134
     0.500000000  0.562975676  0.771801134
     0.000000000  0.604959460  0.271801134
     0.500000000  0.646943244  0.771801134
     0.500000000  0.395040540  0.771801134
     0.000000000  0.353056756  0.271801134
     0.500000000  0.479008108  0.771801134
     0.500000000  0.562975676  0.241366530
     0.500000000  0.479008108  0.241366530
     0.000000000  0.604959460  0.741366530
     0.000000000  0.437024324  0.741366530
     0.500000000  0.395040540  0.241366530
     0.000000000  0.353056756  0.741366530
     0.000000000  0.520991892  0.741366530
     0.500000000  0.646943244  0.241366530

  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    1    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.017652838  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049768204  0.017652838  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      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  0.000000  0.047101      2.000000
  0.049768  0.000000  0.047101      4.000000
  0.099536  0.000000  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.049768  0.000000  0.094201      4.000000
  0.099536  0.000000  0.094201      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 = 940800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12175
   dimension x,y,z NGX =    40 NGY =  560 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF= 1120 NGZF=   84
   support grid    NGXF=    80 NGYF= 1120 NGZF=   84
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.43, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.87, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83138.57 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.28       271.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.713427  1.348181  6.925063  0.508978
  Thomas-Fermi vector in A             =   1.801062
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :      966.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 56.648115847  0.000000000     0.000000000  0.017652838  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 56.648115847  4.246223031     0.248841019  0.017652838  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :      966.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 56.648115847  0.000000000     0.000000000  0.017652838  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.04976820  0.00000000  0.04710068       0.160
   0.09953641  0.00000000  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.04976820  0.00000000  0.09420136       0.160
   0.09953641  0.00000000  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000  0.00000000  0.20000000       0.160
   0.40000000  0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000  0.00000000  0.40000000       0.160
   0.40000000  0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.35305676  0.01453229
   0.50000000  0.39504054  0.51453229
   0.50000000  0.56297568  0.51453229
   0.00000000  0.52099189  0.01453229
   0.00000000  0.60495946  0.01453229
   0.00000000  0.43702432  0.01453229
   0.50000000  0.47900811  0.51453229
   0.50000000  0.64694324  0.51453229
   0.00000000  0.52099189  0.27180113
   0.00000000  0.43702432  0.27180113
   0.50000000  0.56297568  0.77180113
   0.00000000  0.60495946  0.27180113
   0.50000000  0.64694324  0.77180113
   0.50000000  0.39504054  0.77180113
   0.00000000  0.35305676  0.27180113
   0.50000000  0.47900811  0.77180113
   0.50000000  0.56297568  0.24136653
   0.50000000  0.47900811  0.24136653
   0.00000000  0.60495946  0.74136653
   0.00000000  0.43702432  0.74136653
   0.50000000  0.39504054  0.24136653
   0.00000000  0.35305676  0.74136653
   0.00000000  0.52099189  0.74136653
   0.50000000  0.64694324  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 20.00000000  0.06170734
   2.00931503 22.37830226  2.18481886
   2.00931503 31.89151132  2.18481886
   0.00000000 29.51320906  0.06170734
   0.00000000 34.26981358  0.06170734
   0.00000000 24.75660453  0.06170734
   2.00931503 27.13490679  2.18481886
   2.00931503 36.64811585  2.18481886
   0.00000000 29.51320906  1.15412824
   0.00000000 24.75660453  1.15412824
   2.00931503 31.89151132  3.27723975
   0.00000000 34.26981358  1.15412824
   2.00931503 36.64811585  3.27723975
   2.00931503 22.37830226  3.27723975
   0.00000000 20.00000000  1.15412824
   2.00931503 27.13490679  3.27723975
   2.00931503 31.89151132  1.02489612
   2.00931503 27.13490679  1.02489612
   0.00000000 34.26981358  3.14800763
   0.00000000 24.75660453  3.14800763
   2.00931503 22.37830226  1.02489612
   0.00000000 20.00000000  3.14800763
   0.00000000 29.51320906  3.14800763
   2.00931503 36.64811585  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   59319
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   59304
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   59368
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   59259
 k-point   5 :   0.2000 0.0000 0.2000  plane waves:   59254
 k-point   6 :   0.4000 0.0000 0.2000  plane waves:   59319
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   59160
 k-point   8 :   0.2000 0.0000 0.4000  plane waves:   59134
 k-point   9 :   0.4000 0.0000 0.4000  plane waves:   59258

 maximum and minimum number of plane-waves per node :     14873    14757

 maximum number of plane-waves:     59368
 maximum index in each direction: 
   IXMAX=    9   IYMAX=  138   IZMAX=   10
   IXMIN=  -10   IYMIN= -138   IZMIN=  -10


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   154667. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      31299. kBytes
   fftplans  :      23245. kBytes
   grid      :      40140. kBytes
   one-center:         18. kBytes
   wavefun   :      29965. kBytes
 
     INWAV:  cpu time      1.2825: real time      1.2875
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY =277   NGZ = 21
  (NGX  = 80   NGY  =***   NGZ  = 84)
  gives a total of 110523 points

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


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


 Maximum index for augmentation-charges          840 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.179
 Maximum number of real-space cells 6x 1x 6
 Maximum number of reciprocal cells 1x13x 1

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.3178: real time      0.3198
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time      4.8546: real time      4.8956
       DOS:  cpu time      0.0007: real time      0.0009
    CHARGE:  cpu time      0.4366: real time      0.4394
    MIXING:  cpu time      0.0156: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time      5.6287: real time      5.6749

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1745733E+03  (-0.5477927E+01)
 number of electron      80.0000002 magnetization 
 augmentation part        2.7358463 magnetization 

 Broyden mixing:
  rms(total) = 0.23552E+01    rms(broyden)= 0.23551E+01
  rms(prec ) = 0.23757E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72026.34142706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       270.86622934
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1206.05415086
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.57331642 eV

  energy without entropy =     -174.57331642  energy(sigma->0) =     -174.57331642


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




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


    POTLOK:  cpu time      0.3242: real time      0.3268
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      4.8232: real time      4.8600
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4368: real time      0.4399
    MIXING:  cpu time      0.0173: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time      5.6042: real time      5.6469

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.1210659E+02  (-0.2284165E+01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4695041 magnetization 

 Broyden mixing:
  rms(total) = 0.12937E+01    rms(broyden)= 0.12937E+01
  rms(prec ) = 0.13010E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4074
  1.4074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72154.49420533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.17215289
  PAW double counting   =      4002.17254354    -4017.88296784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1072.54441924
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.46672234 eV

  energy without entropy =     -162.46672234  energy(sigma->0) =     -162.46672234


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




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


    POTLOK:  cpu time      0.3317: real time      0.3340
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.0169: real time      5.0555
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4327: real time      0.4362
    MIXING:  cpu time      0.0139: real time      0.0140
    --------------------------------------------
      LOOP:  cpu time      5.7983: real time      5.8428

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2373543E+01  (-0.7755254E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.4713829 magnetization 

 Broyden mixing:
  rms(total) = 0.59054E+00    rms(broyden)= 0.59054E+00
  rms(prec ) = 0.59259E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4835
  0.9187  2.0483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72218.15736464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.45889379
  PAW double counting   =      5684.51495779    -5701.07914001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1009.94069976
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -160.09317919 eV

  energy without entropy =     -160.09317919  energy(sigma->0) =     -160.09317919


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




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


    POTLOK:  cpu time      0.3101: real time      0.3820
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.3328: real time      5.3830
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4398: real time      0.4427
    MIXING:  cpu time      0.0131: real time      0.0131
    --------------------------------------------
      LOOP:  cpu time      6.0986: real time      6.2237

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1119117E+00  (-0.1448889E+00)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3662760 magnetization 

 Broyden mixing:
  rms(total) = 0.19571E+00    rms(broyden)= 0.19571E+00
  rms(prec ) = 0.19671E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4594
  2.0870  1.4558  0.8353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72245.31326587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.37874342
  PAW double counting   =      6889.84747091    -6906.77778544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -984.22660419
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.98126752 eV

  energy without entropy =     -159.98126752  energy(sigma->0) =     -159.98126752


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




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


    POTLOK:  cpu time      0.3211: real time      0.3233
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      4.9749: real time      5.0141
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4285: real time      0.4327
    MIXING:  cpu time      0.0128: real time      0.0129
    --------------------------------------------
      LOOP:  cpu time      5.7401: real time      5.7858

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.2828691E-01  (-0.1537729E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3629176 magnetization 

 Broyden mixing:
  rms(total) = 0.56417E-01    rms(broyden)= 0.56417E-01
  rms(prec ) = 0.57205E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4650
  2.2822  0.8984  1.1062  1.5733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72240.79249771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.10807644
  PAW double counting   =      7157.28330685    -7174.04712040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -988.61491943
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95298060 eV

  energy without entropy =     -159.95298060  energy(sigma->0) =     -159.95298060


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




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


    POTLOK:  cpu time      0.3209: real time      0.3235
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.4613: real time      5.5099
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4328: real time      0.4393
    MIXING:  cpu time      0.0132: real time      0.0133
    --------------------------------------------
      LOOP:  cpu time      6.2308: real time      6.2886

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1569841E-03  (-0.1577660E-02)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3715012 magnetization 

 Broyden mixing:
  rms(total) = 0.22438E-01    rms(broyden)= 0.22438E-01
  rms(prec ) = 0.23686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4163
  2.2388  1.5664  1.5664  0.8550  0.8550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72242.12529299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.15756118
  PAW double counting   =      7247.65762732    -7264.36611251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -987.38709424
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95313759 eV

  energy without entropy =     -159.95313759  energy(sigma->0) =     -159.95313759


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




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


    POTLOK:  cpu time      0.3184: real time      0.3205
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.0743: real time      5.1121
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4295: real time      0.4324
    MIXING:  cpu time      0.0133: real time      0.0135
    --------------------------------------------
      LOOP:  cpu time      5.8383: real time      5.8811

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.4677608E-03  (-0.1284838E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3695566 magnetization 

 Broyden mixing:
  rms(total) = 0.12345E-01    rms(broyden)= 0.12345E-01
  rms(prec ) = 0.14215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5643
  2.6882  2.2775  1.4411  0.9208  0.9208  1.1373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72244.01519752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.21827810
  PAW double counting   =      7233.26950964    -7249.96976528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -985.56566841
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95266983 eV

  energy without entropy =     -159.95266983  energy(sigma->0) =     -159.95266983


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




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


    POTLOK:  cpu time      0.3224: real time      0.3245
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.1043: real time      5.1407
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4358: real time      0.4390
    MIXING:  cpu time      0.0132: real time      0.0133
    --------------------------------------------
      LOOP:  cpu time      5.8782: real time      5.9200

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.8999156E-03  (-0.5664368E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3693046 magnetization 

 Broyden mixing:
  rms(total) = 0.35208E-02    rms(broyden)= 0.35208E-02
  rms(prec ) = 0.73310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5096
  2.6568  2.3049  1.4348  1.4348  0.9077  0.9141  0.9141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72246.28944354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.25304404
  PAW double counting   =      7229.91980309    -7246.59696297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -983.34838418
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95176991 eV

  energy without entropy =     -159.95176991  energy(sigma->0) =     -159.95176991


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




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


    POTLOK:  cpu time      0.3201: real time      0.3222
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.4540: real time      5.4966
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4302: real time      0.4330
    MIXING:  cpu time      0.0133: real time      0.0133
    --------------------------------------------
      LOOP:  cpu time      6.2202: real time      6.2677

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.4382749E-03  (-0.1570917E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3694899 magnetization 

 Broyden mixing:
  rms(total) = 0.31119E-02    rms(broyden)= 0.31119E-02
  rms(prec ) = 0.68787E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5527
  2.8166  2.4900  1.9186  1.5859  0.9352  0.9352  0.9492  0.7912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72247.48446114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.25525549
  PAW double counting   =      7228.46949569    -7245.14758600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -982.15420931
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95133164 eV

  energy without entropy =     -159.95133164  energy(sigma->0) =     -159.95133164


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




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


    POTLOK:  cpu time      0.3243: real time      0.3266
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.9492: real time      4.9848
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4329: real time      0.4362
    MIXING:  cpu time      0.0124: real time      0.0124
    --------------------------------------------
      LOOP:  cpu time      5.7212: real time      5.7624

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1280244E-02  (-0.3687332E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3693592 magnetization 

 Broyden mixing:
  rms(total) = 0.27774E-02    rms(broyden)= 0.27774E-02
  rms(prec ) = 0.60611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6520
  3.8849  2.5732  2.2380  1.3896  1.2553  0.9231  0.9231  0.8404  0.8404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72251.32571859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27349214
  PAW double counting   =      7222.67495139    -7239.35588150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -978.32706847
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95005139 eV

  energy without entropy =     -159.95005139  energy(sigma->0) =     -159.95005139


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




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


    POTLOK:  cpu time      0.3220: real time      0.3241
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.9997: real time      5.0370
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4303: real time      0.4337
    MIXING:  cpu time      0.0138: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time      5.7683: real time      5.8112

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.9538283E-03  (-0.4454118E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3690437 magnetization 

 Broyden mixing:
  rms(total) = 0.29488E-02    rms(broyden)= 0.29488E-02
  rms(prec ) = 0.56254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7777
  5.1628  2.6477  2.2676  1.5853  1.5853  0.9346  0.9346  0.9677  0.9282  0.7631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72254.69732254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28719058
  PAW double counting   =      7222.12322821    -7238.80638796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -974.96597950
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94909756 eV

  energy without entropy =     -159.94909756  energy(sigma->0) =     -159.94909756


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




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


    POTLOK:  cpu time      0.3224: real time      0.3243
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.2713: real time      5.3089
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4330: real time      0.4362
    MIXING:  cpu time      0.0130: real time      0.0131
    --------------------------------------------
      LOOP:  cpu time      6.0424: real time      6.0852

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1463015E-02  (-0.4233085E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689845 magnetization 

 Broyden mixing:
  rms(total) = 0.19465E-02    rms(broyden)= 0.19465E-02
  rms(prec ) = 0.45029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0656
  7.9443  2.8857  2.5996  2.2179  1.4483  1.0654  1.0654  0.9032  0.9032  0.9006
  0.7878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72259.30533550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28654688
  PAW double counting   =      7224.78890660    -7241.47047133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -970.35745484
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94763455 eV

  energy without entropy =     -159.94763455  energy(sigma->0) =     -159.94763455


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




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


    POTLOK:  cpu time      0.3327: real time      0.3347
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      5.4839: real time      5.5248
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4296: real time      0.4328
    MIXING:  cpu time      0.0140: real time      0.0140
    --------------------------------------------
      LOOP:  cpu time      6.2626: real time      6.3089

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1032536E-02  (-0.4851959E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3691194 magnetization 

 Broyden mixing:
  rms(total) = 0.23819E-02    rms(broyden)= 0.23819E-02
  rms(prec ) = 0.41108E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1058
  9.0643  3.0898  2.5798  2.2188  1.4359  1.4359  1.0879  0.9436  0.9436  0.8770
  0.8770  0.7162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72263.94804699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28365435
  PAW double counting   =      7228.00422609    -7244.68213728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -965.71447184
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94660201 eV

  energy without entropy =     -159.94660201  energy(sigma->0) =     -159.94660201


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




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


    POTLOK:  cpu time      0.3190: real time      0.3214
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      5.7162: real time      5.7637
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4357: real time      0.4396
    MIXING:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time      6.4878: real time      6.5418

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.2918187E-03  (-0.3777035E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3690075 magnetization 

 Broyden mixing:
  rms(total) = 0.15809E-02    rms(broyden)= 0.15809E-02
  rms(prec ) = 0.30607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3751
 11.4451  3.9878  2.6665  2.4314  2.0115  1.5523  1.1772  1.1772  0.9435  0.9435
  0.8896  0.8896  0.7609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72268.63898642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28856869
  PAW double counting   =      7226.58594904    -7243.26317613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -961.02883902
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94631020 eV

  energy without entropy =     -159.94631020  energy(sigma->0) =     -159.94631020


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




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


    POTLOK:  cpu time      0.3201: real time      0.3224
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.5370: real time      5.5765
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4287: real time      0.4315
    MIXING:  cpu time      0.0139: real time      0.0140
    --------------------------------------------
      LOOP:  cpu time      6.3028: real time      6.3475

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.1640750E-03  (-0.5173478E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688299 magnetization 

 Broyden mixing:
  rms(total) = 0.15486E-02    rms(broyden)= 0.15486E-02
  rms(prec ) = 0.25549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4332
 12.6511  4.6619  2.6814  2.4749  1.9331  1.9331  1.3723  1.1919  0.9543  0.9543
  0.8830  0.8830  0.7660  0.7248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72272.95148310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29333648
  PAW double counting   =      7224.49107789    -7241.16805798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -956.72119305
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94614612 eV

  energy without entropy =     -159.94614612  energy(sigma->0) =     -159.94614612


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




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


    POTLOK:  cpu time      0.3193: real time      0.3214
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.5262: real time      5.5659
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4352: real time      0.4380
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      6.3009: real time      6.3456

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2032513E-03  (-0.7967997E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689081 magnetization 

 Broyden mixing:
  rms(total) = 0.15688E-02    rms(broyden)= 0.15688E-02
  rms(prec ) = 0.23301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4477
 13.0684  5.7554  2.8850  2.5350  2.1799  1.4968  1.3685  1.1522  0.9489  0.9489
  0.8977  0.8977  0.7535  0.9136  0.9136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72275.31262613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29471412
  PAW double counting   =      7224.36552257    -7241.04432610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -954.35980748
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94634937 eV

  energy without entropy =     -159.94634937  energy(sigma->0) =     -159.94634937


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




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


    POTLOK:  cpu time      0.3224: real time      0.3248
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.1626: real time      5.2049
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4273: real time      0.4305
    MIXING:  cpu time      0.0133: real time      0.0135
    --------------------------------------------
      LOOP:  cpu time      5.9282: real time      5.9763

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.6254775E-04  (-0.3097809E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688467 magnetization 

 Broyden mixing:
  rms(total) = 0.22685E-02    rms(broyden)= 0.22684E-02
  rms(prec ) = 0.28283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3274
 13.4450  5.7414  2.9320  2.5407  2.1590  1.5803  1.4114  1.1440  0.9657  0.9657
  0.8964  0.8964  0.7452  0.6826  0.6826  0.4508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72275.84477056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29680656
  PAW double counting   =      7223.96776542    -7240.64702386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -953.82936313
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94641192 eV

  energy without entropy =     -159.94641192  energy(sigma->0) =     -159.94641192


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




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


    POTLOK:  cpu time      0.3188: real time      0.3218
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      5.1987: real time      5.2384
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4345: real time      0.4375
    MIXING:  cpu time      0.0139: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time      5.9682: real time      6.0140

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1237941E-05  (-0.1098614E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688566 magnetization 

 Broyden mixing:
  rms(total) = 0.22111E-02    rms(broyden)= 0.22111E-02
  rms(prec ) = 0.27778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2887
 13.6495  5.9454  3.0067  2.5341  2.1542  1.5630  1.4481  0.8049  0.8049  1.1316
  0.9835  0.9835  0.9021  0.9021  0.7392  0.6779  0.6779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72275.92869995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29652910
  PAW double counting   =      7223.76070396    -7240.43987413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -953.74524579
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94641316 eV

  energy without entropy =     -159.94641316  energy(sigma->0) =     -159.94641316


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




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


    POTLOK:  cpu time      0.3195: real time      0.3228
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      5.1915: real time      5.2365
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4280: real time      0.4313
    MIXING:  cpu time      0.0158: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      5.9574: real time      6.0093

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1218810E-04  (-0.8443356E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688728 magnetization 

 Broyden mixing:
  rms(total) = 0.16653E-02    rms(broyden)= 0.16653E-02
  rms(prec ) = 0.23377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5369
 16.8193  6.7778  2.9821  2.4699  2.2125  1.5084  1.5084  1.8136  1.5546  1.0567
  1.0567  1.0359  0.9063  0.9063  0.8657  0.8657  0.7588  0.5661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72276.21762024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29690059
  PAW double counting   =      7223.26663330    -7239.94573686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -953.45677577
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94642535 eV

  energy without entropy =     -159.94642535  energy(sigma->0) =     -159.94642535


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




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


    POTLOK:  cpu time      0.3197: real time      0.3229
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time      4.7815: real time      4.8238
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4330: real time      0.4367
    MIXING:  cpu time      0.0143: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      5.5514: real time      5.6006

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1504556E-03  (-0.2421076E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689836 magnetization 

 Broyden mixing:
  rms(total) = 0.36187E-02    rms(broyden)= 0.36187E-02
  rms(prec ) = 0.39279E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8520
 22.4359  7.2910  3.4908  2.7404  2.5444  2.1682  1.1919  1.1919  1.4723  1.2841
  1.2841  1.0122  0.9957  0.9957  0.9469  0.9469  0.7785  0.7785  0.6381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72277.77683469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29535932
  PAW double counting   =      7224.17590798    -7240.85517194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -951.89601011
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94657580 eV

  energy without entropy =     -159.94657580  energy(sigma->0) =     -159.94657580


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




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


    POTLOK:  cpu time      0.3201: real time      0.3226
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.6883: real time      5.7333
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4276: real time      0.4304
    MIXING:  cpu time      0.0151: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time      6.4536: real time      6.5040

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1435307E-04  (-0.6056563E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689851 magnetization 

 Broyden mixing:
  rms(total) = 0.19641E-02    rms(broyden)= 0.19641E-02
  rms(prec ) = 0.24067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8604
 24.4754  7.6012  3.1722  2.6875  2.6875  2.1158  1.2152  1.2152  1.6574  1.3981
  1.2631  1.0222  1.0222  0.9415  0.9191  0.9191  0.7548  0.7943  0.7943  0.5521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72278.32645825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29545264
  PAW double counting   =      7225.57129275    -7242.25076078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -951.34629017
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94659015 eV

  energy without entropy =     -159.94659015  energy(sigma->0) =     -159.94659015


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




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


    POTLOK:  cpu time      0.3204: real time      0.3228
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.2173: real time      5.2555
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4341: real time      0.4369
    MIXING:  cpu time      0.0190: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time      5.9933: real time      6.0371

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2268255E-04  (-0.3772335E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689564 magnetization 

 Broyden mixing:
  rms(total) = 0.10746E-02    rms(broyden)= 0.10746E-02
  rms(prec ) = 0.17179E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8828
 26.5547  7.8521  3.2766  2.6957  2.6957  2.1735  1.1797  1.1797  1.7397  1.5003
  0.8975  0.8975  1.0990  1.0269  1.0269  0.9042  0.9042  0.8813  0.7597  0.6471
  0.6471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72278.66983665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29601631
  PAW double counting   =      7225.74775484    -7242.42690921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -951.00381178
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94661284 eV

  energy without entropy =     -159.94661284  energy(sigma->0) =     -159.94661284


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




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


    POTLOK:  cpu time      0.3242: real time      0.3265
    SETDIJ:  cpu time      0.0021: real time      0.0022
     EDDAV:  cpu time      5.1031: real time      5.1393
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4295: real time      0.4323
    MIXING:  cpu time      0.0162: real time      0.0163
    --------------------------------------------
      LOOP:  cpu time      5.8754: real time      5.9168

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.4917697E-04  (-0.1535902E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3690012 magnetization 

 Broyden mixing:
  rms(total) = 0.17396E-02    rms(broyden)= 0.17396E-02
  rms(prec ) = 0.21577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0156
 28.8673  8.2038  4.0504  2.8479  2.8479  2.2322  2.2322  1.2370  1.2370  1.4600
  1.2398  1.2398  1.0939  0.9533  0.9533  0.9429  0.8970  0.8970  0.7579  0.7800
  0.7800  0.5920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72279.31069977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29468476
  PAW double counting   =      7225.42967112    -7242.10831277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -950.36217900
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94666201 eV

  energy without entropy =     -159.94666201  energy(sigma->0) =     -159.94666201


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




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


    POTLOK:  cpu time      0.3226: real time      0.3255
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.1231: real time      5.1613
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4335: real time      0.4365
    MIXING:  cpu time      0.0161: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time      5.8979: real time      5.9420

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.4806683E-04  (-0.4221430E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688941 magnetization 

 Broyden mixing:
  rms(total) = 0.86470E-03    rms(broyden)= 0.86470E-03
  rms(prec ) = 0.13446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0511
 30.4511  8.7017  5.1144  2.8371  2.5579  2.3537  1.2214  1.2214  1.8556  1.5099
  1.4195  1.4195  1.0699  1.0699  0.8216  0.8216  0.9482  0.9482  0.8831  0.8831
  0.7723  0.6829  0.6105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72281.19104132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29681519
  PAW double counting   =      7225.69396524    -7242.37210783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -948.48451500
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94671008 eV

  energy without entropy =     -159.94671008  energy(sigma->0) =     -159.94671008


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




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


    POTLOK:  cpu time      0.3251: real time      0.3277
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.1158: real time      5.1549
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4311: real time      0.4339
    MIXING:  cpu time      0.0180: real time      0.0181
    --------------------------------------------
      LOOP:  cpu time      5.8925: real time      5.9372

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.5773512E-04  (-0.3615649E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688921 magnetization 

 Broyden mixing:
  rms(total) = 0.19805E-02    rms(broyden)= 0.19805E-02
  rms(prec ) = 0.22029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9628
 30.5299  8.6087  5.0263  2.8411  2.4609  2.4609  1.8330  1.8330  1.2165  1.2165
  1.3169  1.3169  1.1351  1.1351  0.9290  0.9290  0.9364  0.9364  0.8718  0.8718
  0.7787  0.6467  0.6467  0.6299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72282.01467010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29658671
  PAW double counting   =      7225.55489933    -7242.23328218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -947.66035973
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94665235 eV

  energy without entropy =     -159.94665235  energy(sigma->0) =     -159.94665235


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




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


    POTLOK:  cpu time      0.3230: real time      0.3255
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time      5.0298: real time      5.0664
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4333: real time      0.4361
    MIXING:  cpu time      0.0168: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      5.8056: real time      5.8476

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.7027651E-04  (-0.7037541E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688754 magnetization 

 Broyden mixing:
  rms(total) = 0.22508E-02    rms(broyden)= 0.22508E-02
  rms(prec ) = 0.24292E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2758
 34.0782 11.2390  6.6487  3.1246  3.1246  2.3755  2.2731  1.2271  1.2271  1.7210
  1.6534  1.4438  1.1428  1.1428  0.8867  0.8867  1.0811  0.9568  0.9568  0.9587
  0.8412  0.8412  0.7643  0.6855  0.6150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72282.74633114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29711317
  PAW double counting   =      7225.07490596    -7241.75357557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -946.92900867
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94672262 eV

  energy without entropy =     -159.94672262  energy(sigma->0) =     -159.94672262


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




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


    POTLOK:  cpu time      0.3213: real time      0.3239
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.4546: real time      5.4979
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4280: real time      0.4312
    MIXING:  cpu time      0.0175: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      6.2241: real time      6.2734

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.5987728E-05  (-0.1111394E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688831 magnetization 

 Broyden mixing:
  rms(total) = 0.17181E-02    rms(broyden)= 0.17181E-02
  rms(prec ) = 0.18862E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4578
 37.5343 14.1220  7.1339  3.4642  2.5989  2.4379  2.4379  1.8517  1.8517  1.2242
  1.2242  1.3473  1.3235  0.9523  0.9523  1.0302  1.0302  0.9545  0.9545  0.9057
  0.9057  0.8112  0.8112  0.7120  0.7120  0.6205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72284.19915038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29835913
  PAW double counting   =      7224.78011442    -7241.45892470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -945.47728874
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94671663 eV

  energy without entropy =     -159.94671663  energy(sigma->0) =     -159.94671663


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




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


    POTLOK:  cpu time      0.3199: real time      0.3227
    SETDIJ:  cpu time      0.0022: real time      0.0023
     EDDAV:  cpu time      5.8136: real time      5.8560
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4351: real time      0.4379
    MIXING:  cpu time      0.0198: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time      6.5908: real time      6.6391

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3822220E-05  (-0.8062028E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689041 magnetization 

 Broyden mixing:
  rms(total) = 0.83169E-03    rms(broyden)= 0.83169E-03
  rms(prec ) = 0.11004E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3361
 37.5563 14.1256  7.1523  3.4655  2.5741  2.4349  2.4349  1.2243  1.2243  1.8256
  1.8256  1.3461  1.3461  0.9537  0.9537  1.0328  1.0328  0.9631  0.9631  0.9177
  0.9177  0.8022  0.8022  0.7006  0.7006  0.6248  0.1731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72284.58331862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29777440
  PAW double counting   =      7224.63019769    -7241.30899833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -945.09254924
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94672046 eV

  energy without entropy =     -159.94672046  energy(sigma->0) =     -159.94672046


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




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


    POTLOK:  cpu time      0.3306: real time      0.3327
    SETDIJ:  cpu time      0.0022: real time      0.0023
     EDDAV:  cpu time      4.9249: real time      4.9601
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4309: real time      0.4341
    MIXING:  cpu time      0.0198: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time      5.7088: real time      5.7494

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1829547E-04  (-0.1400880E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689034 magnetization 

 Broyden mixing:
  rms(total) = 0.50691E-03    rms(broyden)= 0.50691E-03
  rms(prec ) = 0.85603E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5061
 39.6388 15.9489  7.5143  3.8695  2.3874  2.3874  2.4316  2.4316  2.2858  1.2240
  1.2240  1.8781  1.4841  1.1035  1.1035  1.0387  1.0387  1.0817  0.9570  0.9570
  0.9391  0.9391  0.7820  0.7820  0.7111  0.7111  0.7123  0.6096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72284.66652650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29709392
  PAW double counting   =      7224.85482206    -7241.53340728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -945.00889460
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94673875 eV

  energy without entropy =     -159.94673875  energy(sigma->0) =     -159.94673875


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




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


    POTLOK:  cpu time      0.3136: real time      0.3156
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.3128: real time      5.3506
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4331: real time      0.4362
    MIXING:  cpu time      0.0187: real time      0.0188
    --------------------------------------------
      LOOP:  cpu time      6.0807: real time      6.1237

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4042479E-04  (-0.6015682E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689029 magnetization 

 Broyden mixing:
  rms(total) = 0.10746E-02    rms(broyden)= 0.10746E-02
  rms(prec ) = 0.12175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5838
 42.0512 17.3432  7.8077  4.3319  2.7841  2.6726  2.6726  2.5455  1.9861  1.2241
  1.2241  1.7141  1.4023  1.0243  1.0243  1.2343  1.0538  1.0538  0.9565  0.9565
  0.9138  0.9138  0.8188  0.8188  0.7613  0.6996  0.6118  0.6645  0.6645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72285.57413218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29665786
  PAW double counting   =      7225.37577962    -7242.05405451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -944.10120360
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94677918 eV

  energy without entropy =     -159.94677918  energy(sigma->0) =     -159.94677918


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




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


    POTLOK:  cpu time      0.3138: real time      0.3159
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.2006: real time      5.2391
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4283: real time      0.4314
    MIXING:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      5.9647: real time      6.0086

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.5070357E-05  (-0.1149797E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688941 magnetization 

 Broyden mixing:
  rms(total) = 0.11694E-02    rms(broyden)= 0.11694E-02
  rms(prec ) = 0.12897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4910
 42.0106 17.5641  7.9294  4.4038  2.8765  2.5818  2.5818  2.4759  1.9903  1.2240
  1.2240  1.6492  1.4383  1.2413  0.9806  0.9806  1.0756  1.0756  0.9037  0.9037
  0.9139  0.9139  0.7423  0.7423  0.8114  0.8114  0.7228  0.6785  0.6785  0.6047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72285.88201477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29684789
  PAW double counting   =      7225.47301741    -7242.15126775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -943.79354066
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94678425 eV

  energy without entropy =     -159.94678425  energy(sigma->0) =     -159.94678425


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




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


    POTLOK:  cpu time      0.3136: real time      0.3156
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.0850: real time      4.1142
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4344: real time      0.4376
    MIXING:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      4.8550: real time      4.8895

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3542303E-05  (-0.1061741E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689054 magnetization 

 Broyden mixing:
  rms(total) = 0.89196E-03    rms(broyden)= 0.89196E-03
  rms(prec ) = 0.10344E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6851
 43.9928 20.1336  8.4268  5.9785  3.2373  2.4898  2.2920  2.2920  2.1847  2.1847
  1.2238  1.2238  1.5547  1.5547  1.4309  1.1809  1.0216  1.0216  1.0243  1.0243
  0.9245  0.9245  0.9236  0.9236  0.8290  0.8290  0.7739  0.6937  0.6117  0.6659
  0.6659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72286.01603035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29726312
  PAW double counting   =      7225.36462922    -7242.04304409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -943.65977933
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94678779 eV

  energy without entropy =     -159.94678779  energy(sigma->0) =     -159.94678779


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




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


    POTLOK:  cpu time      0.3144: real time      0.3166
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.0025: real time      6.0448
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4311: real time      0.4344
    MIXING:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time      6.7721: real time      6.8200

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3991057E-04  (-0.4001229E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688963 magnetization 

 Broyden mixing:
  rms(total) = 0.15368E-02    rms(broyden)= 0.15368E-02
  rms(prec ) = 0.16032E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6096
 44.3808 20.6233  8.6787  6.0680  3.1699  2.4785  2.3090  2.3090  1.9189  1.9189
  1.2238  1.2238  1.6632  1.6632  1.2435  1.2435  1.0802  1.0802  0.9654  0.9654
  0.9271  0.9271  0.9111  0.9111  0.8376  0.8376  0.7803  0.6769  0.6769  0.6930
  0.6133  0.5089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72286.86378691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29839418
  PAW double counting   =      7225.40981483    -7242.08865806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -942.81276538
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94682770 eV

  energy without entropy =     -159.94682770  energy(sigma->0) =     -159.94682770


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




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


    POTLOK:  cpu time      0.3164: real time      0.3186
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.6751: real time      5.7310
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4331: real time      0.4360
    MIXING:  cpu time      0.0209: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time      6.4482: real time      6.5094

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.3078072E-05  (-0.9145383E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688914 magnetization 

 Broyden mixing:
  rms(total) = 0.12628E-02    rms(broyden)= 0.12628E-02
  rms(prec ) = 0.13377E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5458
 44.6078 20.8161  8.7031  6.1813  3.1501  2.4885  2.1684  2.1684  2.1378  2.1378
  2.0507  1.2238  1.2238  1.5096  1.1769  1.1769  1.0006  1.0006  1.0834  0.9651
  0.9651  0.9350  0.9350  0.8969  0.8051  0.8051  0.7779  0.6960  0.6112  0.6629
  0.6629  0.6446  0.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72286.89827284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29827570
  PAW double counting   =      7225.34300178    -7242.02182353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -942.77817937
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94682462 eV

  energy without entropy =     -159.94682462  energy(sigma->0) =     -159.94682462


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




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


    POTLOK:  cpu time      0.3147: real time      0.3169
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.1480: real time      5.1867
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4294: real time      0.4329
    MIXING:  cpu time      0.0220: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time      5.9166: real time      5.9612

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1973998E-04  (-0.1866223E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3689108 magnetization 

 Broyden mixing:
  rms(total) = 0.63355E-03    rms(broyden)= 0.63355E-03
  rms(prec ) = 0.73409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6324
 45.8150 21.7279  9.2974  6.7143  3.8828  2.9598  2.4822  2.1250  2.1250  2.1766
  1.2237  1.2237  1.5094  1.5094  1.4486  1.4486  1.0605  1.0605  1.1371  1.1371
  0.9247  0.9247  0.9622  0.9622  0.8418  0.8418  0.9102  0.8580  0.7860  0.7048
  0.7048  0.7032  0.7032  0.6100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72287.21452715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29827542
  PAW double counting   =      7225.13176203    -7241.81069279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -942.46183552
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94684436 eV

  energy without entropy =     -159.94684436  energy(sigma->0) =     -159.94684436


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




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


    POTLOK:  cpu time      0.3171: real time      0.3194
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.2713: real time      5.3125
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4344: real time      0.4373
    MIXING:  cpu time      0.0223: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time      6.0476: real time      6.0941

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.6183951E-04  (-0.1023112E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688752 magnetization 

 Broyden mixing:
  rms(total) = 0.71892E-03    rms(broyden)= 0.71891E-03
  rms(prec ) = 0.75280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6231
 46.1316 22.3013  9.7815  6.9763  4.2210  2.9813  2.6114  2.1600  1.9426  1.9426
  1.9940  1.2237  1.2237  1.6484  1.6484  1.3988  1.1640  1.1640  1.1615  0.9078
  0.9078  0.8185  0.8185  0.9819  0.9819  0.8945  0.8945  0.9069  0.7839  0.7839
  0.7868  0.6987  0.6104  0.6780  0.6780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.09741677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29771413
  PAW double counting   =      7225.57130036    -7242.24989795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -941.57877962
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94690620 eV

  energy without entropy =     -159.94690620  energy(sigma->0) =     -159.94690620


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




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


    POTLOK:  cpu time      0.3182: real time      0.3208
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.1485: real time      5.1878
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4347: real time      0.4375
    MIXING:  cpu time      0.0256: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time      5.9294: real time      5.9744

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3379962E-04  (-0.3095756E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688973 magnetization 

 Broyden mixing:
  rms(total) = 0.19731E-02    rms(broyden)= 0.19731E-02
  rms(prec ) = 0.19959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5685
 46.5302 22.3331  9.9544  7.0391  4.4007  2.9888  2.6069  2.1236  2.1236  2.1952
  1.2237  1.2237  1.8597  1.5359  1.5359  1.4158  1.1837  1.1130  1.1130  0.9523
  0.9523  0.9484  0.9484  0.9626  0.9626  0.9331  0.8803  0.8803  0.7697  0.7646
  0.7646  0.6911  0.6911  0.6644  0.6095  0.5920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.40418864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29796577
  PAW double counting   =      7224.97258694    -7241.65096295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -941.27251476
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94694000 eV

  energy without entropy =     -159.94694000  energy(sigma->0) =     -159.94694000


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




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


    POTLOK:  cpu time      0.3218: real time      0.3244
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.0079: real time      5.0457
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4347: real time      0.4377
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time      5.7926: real time      5.8361

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.9363196E-05  (-0.3740495E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688907 magnetization 

 Broyden mixing:
  rms(total) = 0.14101E-02    rms(broyden)= 0.14101E-02
  rms(prec ) = 0.14276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8215
 47.3075 24.9905 13.4915  8.3888  5.6612  3.5104  2.8477  2.4137  2.1408  2.1408
  2.2734  1.2237  1.2237  1.6181  1.6181  1.3525  1.3525  1.3714  1.0619  1.0619
  1.1646  0.9311  0.9311  1.0609  0.9423  0.9423  0.9238  0.9238  0.7732  0.7732
  0.7732  0.7732  0.7571  0.7028  0.6104  0.6819  0.6819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.52197359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29801344
  PAW double counting   =      7224.78537524    -7241.46381297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -941.15472511
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94694936 eV

  energy without entropy =     -159.94694936  energy(sigma->0) =     -159.94694936


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




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


    POTLOK:  cpu time      0.3205: real time      0.3227
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      5.9282: real time      5.9738
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4293: real time      0.4327
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time      6.7051: real time      6.7565

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2716674E-04  (-0.6449856E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688547 magnetization 

 Broyden mixing:
  rms(total) = 0.78338E-03    rms(broyden)= 0.78337E-03
  rms(prec ) = 0.79131E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8240
 47.4136 26.7382 14.6673  8.3741  5.7428  3.5481  2.8801  2.4572  2.2319  2.2319
  2.2027  1.2237  1.2237  1.5882  1.5882  1.3891  1.3891  1.4744  1.0212  1.0212
  1.1172  1.1172  0.8946  0.8946  0.9570  0.9570  0.9129  0.9129  0.8040  0.8040
  0.6884  0.6884  0.7385  0.7385  0.7322  0.6100  0.6693  0.6693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.75823721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29871913
  PAW double counting   =      7224.70540776    -7241.38392771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.91911214
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94697653 eV

  energy without entropy =     -159.94697653  energy(sigma->0) =     -159.94697653


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




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


    POTLOK:  cpu time      0.3195: real time      0.3216
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.0860: real time      5.1239
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4338: real time      0.4371
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time      5.8677: real time      5.9111

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.4525718E-05  (-0.1282783E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688633 magnetization 

 Broyden mixing:
  rms(total) = 0.67261E-03    rms(broyden)= 0.67260E-03
  rms(prec ) = 0.67706E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9287
 48.1564 30.6407 16.5127  8.5222  5.9515  3.6423  2.9011  2.4787  2.2166  2.1293
  2.1293  1.2237  1.2237  1.5744  1.5744  1.3836  1.3836  1.4289  1.0754  1.0754
  1.1563  0.9672  0.9672  0.9562  0.9562  0.9774  0.9390  0.9390  0.7776  0.7776
  0.8217  0.8217  0.7667  0.7577  0.7577  0.6998  0.6103  0.6734  0.6734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.79114142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29822923
  PAW double counting   =      7224.70767317    -7241.38612655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.88578912
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94698106 eV

  energy without entropy =     -159.94698106  energy(sigma->0) =     -159.94698106


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




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


    POTLOK:  cpu time      0.3198: real time      0.3225
    SETDIJ:  cpu time      0.0021: real time      0.0022
     EDDAV:  cpu time      3.4447: real time      3.4708
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4292: real time      0.4325
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      4.2233: real time      4.2557

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.4617476E-05  (-0.4067288E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688725 magnetization 

 Broyden mixing:
  rms(total) = 0.55444E-03    rms(broyden)= 0.55444E-03
  rms(prec ) = 0.55863E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.1857
 52.2601 36.0156 18.2262  8.7130  6.2361  3.6379  2.9130  2.4866  2.4866  2.1608
  2.1608  1.9200  1.9200  1.2237  1.2237  1.5687  1.5687  1.2602  1.2602  1.3519
  1.2282  1.0196  1.0196  0.9756  0.9756  0.8002  0.8002  0.9152  0.9152  0.9020
  0.7968  0.7968  0.6103  0.7631  0.7631  0.7063  0.7420  0.7420  0.6811  0.6811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.81702125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29825448
  PAW double counting   =      7224.77322011    -7241.45177888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.85983378
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94698567 eV

  energy without entropy =     -159.94698567  energy(sigma->0) =     -159.94698567


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




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


    POTLOK:  cpu time      0.3187: real time      0.3208
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      3.8592: real time      3.8884
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4347: real time      0.4381
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      4.6431: real time      4.6781

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.9888232E-05  (-0.2246325E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688869 magnetization 

 Broyden mixing:
  rms(total) = 0.35400E-03    rms(broyden)= 0.35400E-03
  rms(prec ) = 0.35806E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6093
 65.1680 41.4680 19.3729  8.9086  6.5323  3.8315  3.1324  2.5917  2.5917  2.2166
  2.2166  2.1023  1.2237  1.2237  1.5624  1.5624  1.6664  1.4454  1.1715  1.1715
  1.0374  1.0374  1.1944  1.0014  1.0014  0.8433  0.8433  0.8141  0.8141  0.8967
  0.8967  0.8303  0.8303  0.8132  0.8132  0.7491  0.7491  0.6103  0.6989  0.6728
  0.6728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.83789499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29801600
  PAW double counting   =      7225.12697195    -7241.80569108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.83857108
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94699556 eV

  energy without entropy =     -159.94699556  energy(sigma->0) =     -159.94699556


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




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


    POTLOK:  cpu time      0.3164: real time      0.3186
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      3.8144: real time      3.8475
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4317: real time      0.4350
    MIXING:  cpu time      0.0304: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time      4.5953: real time      4.6342

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.2706859E-05  (-0.3118913E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688903 magnetization 

 Broyden mixing:
  rms(total) = 0.25441E-03    rms(broyden)= 0.25441E-03
  rms(prec ) = 0.25703E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6063
 68.0427 42.1265 19.4492  8.9390  6.5480  3.9163  3.2103  2.5299  2.5299  2.1859
  2.1859  2.1099  1.2237  1.2237  1.5435  1.5435  1.1797  1.1797  1.4528  1.4017
  1.2726  1.1255  1.1255  1.0589  1.0589  0.9499  0.9499  0.9232  0.9232  0.9037
  0.7763  0.7763  0.7737  0.7737  0.7525  0.7525  0.6103  0.7047  0.6756  0.6756
  0.6891  0.6891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.84297543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29775657
  PAW double counting   =      7225.19129198    -7241.86994483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.83330020
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94699827 eV

  energy without entropy =     -159.94699827  energy(sigma->0) =     -159.94699827


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




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


    POTLOK:  cpu time      0.3168: real time      0.3195
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      3.6460: real time      3.6751
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.4351: real time      0.4386
    MIXING:  cpu time      0.0307: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time      4.4315: real time      4.4671

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.1319378E-05  (-0.1253372E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688900 magnetization 

 Broyden mixing:
  rms(total) = 0.22972E-03    rms(broyden)= 0.22971E-03
  rms(prec ) = 0.23208E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7350
 75.1455 42.3710 19.7564  9.0235  6.6735  4.1331  3.2727  2.5637  2.5637  2.3672
  2.3672  2.1484  1.2237  1.2237  1.5870  1.5870  1.5238  1.5238  1.4063  1.3374
  1.3374  1.1471  1.0338  1.0338  0.9523  0.9523  0.8986  0.8986  0.9031  0.9031
  0.7780  0.7780  0.8766  0.8766  0.8710  0.8010  0.7533  0.7533  0.7037  0.6740
  0.6740  0.6104  0.5943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.84291291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29774704
  PAW double counting   =      7225.17843223    -7241.85704190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.83339769
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94699959 eV

  energy without entropy =     -159.94699959  energy(sigma->0) =     -159.94699959


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




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


    POTLOK:  cpu time      0.3176: real time      0.3198
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      3.9367: real time      3.9653
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4302: real time      0.4330
    MIXING:  cpu time      0.0329: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time      4.7200: real time      4.7538

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1365423E-05  (-0.5073786E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688902 magnetization 

 Broyden mixing:
  rms(total) = 0.83103E-04    rms(broyden)= 0.83097E-04
  rms(prec ) = 0.84539E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.8881
 83.8467 42.6751 20.0640  9.1947  6.8559  4.7092  3.2298  2.5996  2.4459  2.4459
  2.2693  2.2693  1.2237  1.2237  1.5680  1.5680  1.6518  1.6518  1.3613  1.3613
  1.3258  1.3258  1.0711  1.0711  0.9816  0.9816  0.9839  0.9839  0.7865  0.7865
  0.8565  0.8565  0.8862  0.8862  0.8118  0.8118  0.8091  0.7510  0.7510  0.7038
  0.6103  0.6744  0.6744  0.4820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.85491496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29775825
  PAW double counting   =      7225.10177492    -7241.78036276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.82143004
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94700095 eV

  energy without entropy =     -159.94700095  energy(sigma->0) =     -159.94700095


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




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


    POTLOK:  cpu time      0.3158: real time      0.3183
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      3.6839: real time      3.7112
       DOS:  cpu time      0.0002: real time      0.0003
    CHARGE:  cpu time      0.4361: real time      0.4390
    MIXING:  cpu time      0.0301: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      4.4683: real time      4.5012

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.1093586E-05  (-0.1182486E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688892 magnetization 

 Broyden mixing:
  rms(total) = 0.69113E-04    rms(broyden)= 0.69108E-04
  rms(prec ) = 0.70346E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.3058
 84.7737 42.6810 20.1050  9.2325  6.7968  4.5665  3.3080  2.8868  1.2245  1.2245
  2.4823  2.1962  2.1962  2.2091  1.7026  1.7026  1.4739  1.4739  1.6357  1.6357
  1.2181  1.2181  1.0092  1.0092  0.4523  0.8306  0.8306  0.9759  0.9759  0.6144
  0.6144  0.7028  0.7028  0.8650  0.8650  0.7258  0.7258  0.8602  0.7970  0.7321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.85073276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29782322
  PAW double counting   =      7225.10189042    -7241.78047350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.82568308
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94700205 eV

  energy without entropy =     -159.94700205  energy(sigma->0) =     -159.94700205


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




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


    POTLOK:  cpu time      0.3168: real time      0.3190
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      3.2507: real time      3.2793
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5700: real time      3.6008

 eigenvalue-minimisations  :   640
 total energy-change (2. order) :-0.9184751E-06  (-0.2635167E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3688892 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.47737145
  Ewald energy   TEWEN  =     69378.11267673
  -Hartree energ DENC   =    -72288.84815106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29791972
  PAW double counting   =      7225.09804820    -7241.77666315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -940.82833031
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.94700297 eV

  energy without entropy =     -159.94700297  energy(sigma->0) =     -159.94700297


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -59.0270       2 -59.0448       3 -59.0446       4 -59.0446       5 -59.0448
       6 -59.0446       7 -59.0446       8 -59.0270       9 -42.7161      10 -42.7159
      11 -42.7159      12 -42.7146      13 -42.7582      14 -42.7146      15 -42.7582
      16 -42.7161      17 -72.6349      18 -72.6349      19 -72.6349      20 -72.6349
      21 -72.6349      22 -72.6463      23 -72.6349      24 -72.6463
 
 
 
 E-fermi :  -7.0809     XC(G=0):  -2.6526     alpha+bet : -1.7770

 Fermi energy:        -7.0809101578

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9420      2.00000
      2     -21.9161      2.00000
      3     -21.8774      2.00000
      4     -21.8317      2.00000
      5     -21.7857      2.00000
      6     -21.7454      2.00000
      7     -21.7151      2.00000
      8     -21.6967      2.00000
      9     -12.9650      2.00000
     10     -12.9649      2.00000
     11     -12.9584      2.00000
     12     -12.9553      2.00000
     13     -12.9456      2.00000
     14     -12.9314      2.00000
     15     -12.9171      2.00000
     16     -12.9068      2.00000
     17      -9.0739      2.00000
     18      -9.0729      2.00000
     19      -9.0208      2.00000
     20      -9.0114      2.00000
     21      -8.9492      2.00000
     22      -8.8821      2.00000
     23      -8.8123      2.00000
     24      -8.7622      2.00000
     25      -8.3784      2.00000
     26      -8.2232      2.00000
     27      -8.0256      2.00000
     28      -7.9913      2.00000
     29      -7.9222      2.00000
     30      -7.8163      2.00000
     31      -7.8144      2.00000
     32      -7.6862      2.00000
     33      -7.6092      2.00000
     34      -7.5481      2.00000
     35      -7.4264      2.00000
     36      -7.4192      2.00000
     37      -7.3151      2.00000
     38      -7.2808      2.00000
     39      -7.2478      2.00000
     40      -7.1863      2.00000
     41       0.1760      0.00000
     42       0.2640      0.00000
     43       0.4170      0.00000
     44       0.6299      0.00000
     45       0.6785      0.00000
     46       0.7620      0.00000
     47       0.8713      0.00000
     48       0.8926      0.00000
     49       1.0383      0.00000
     50       1.0579      0.00000
     51       1.1295      0.00000
     52       1.2404      0.00000
     53       1.3007      0.00000
     54       1.4060      0.00000
     55       1.4183      0.00000
     56       1.5049      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9099      2.00000
      2     -21.8883      2.00000
      3     -21.8561      2.00000
      4     -21.8183      2.00000
      5     -21.7808      2.00000
      6     -21.7485      2.00000
      7     -21.7248      2.00000
      8     -21.7108      2.00000
      9     -12.9453      2.00000
     10     -12.9448      2.00000
     11     -12.9385      2.00000
     12     -12.9299      2.00000
     13     -12.9188      2.00000
     14     -12.9076      2.00000
     15     -12.8988      2.00000
     16     -12.8937      2.00000
     17      -9.0117      2.00000
     18      -9.0094      2.00000
     19      -8.9972      2.00000
     20      -8.9710      2.00000
     21      -8.9304      2.00000
     22      -8.8836      2.00000
     23      -8.8399      2.00000
     24      -8.8082      2.00000
     25      -8.3714      2.00000
     26      -8.3623      2.00000
     27      -8.2675      2.00000
     28      -8.1895      2.00000
     29      -8.0601      2.00000
     30      -7.9824      2.00000
     31      -7.8445      2.00000
     32      -7.8016      2.00000
     33      -7.6365      2.00000
     34      -7.6111      2.00000
     35      -7.4504      2.00000
     36      -7.4473      2.00000
     37      -7.3165      2.00000
     38      -7.2627      2.00000
     39      -7.2037      2.00000
     40      -7.1973      2.00000
     41       0.1928      0.00000
     42       0.1966      0.00000
     43       0.2817      0.00000
     44       0.3339      0.00000
     45       0.4818      0.00000
     46       0.5879      0.00000
     47       0.7425      0.00000
     48       0.7943      0.00000
     49       0.9987      0.00000
     50       1.0361      0.00000
     51       1.2391      0.00000
     52       1.2585      0.00000
     53       1.4158      0.00000
     54       1.5014      0.00000
     55       1.5425      0.00000
     56       1.5956      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.8344      2.00000
      2     -21.8242      2.00000
      3     -21.8096      2.00000
      4     -21.7931      2.00000
      5     -21.7778      2.00000
      6     -21.7658      2.00000
      7     -21.7582      2.00000
      8     -21.7563      2.00000
      9     -12.9096      2.00000
     10     -12.9076      2.00000
     11     -12.8978      2.00000
     12     -12.8863      2.00000
     13     -12.8802      2.00000
     14     -12.8769      2.00000
     15     -12.8713      2.00000
     16     -12.8699      2.00000
     17      -8.9843      2.00000
     18      -8.9391      2.00000
     19      -8.9207      2.00000
     20      -8.9194      2.00000
     21      -8.9066      2.00000
     22      -8.8858      2.00000
     23      -8.8641      2.00000
     24      -8.8428      2.00000
     25      -8.5977      2.00000
     26      -8.5784      2.00000
     27      -8.4396      2.00000
     28      -8.4032      2.00000
     29      -8.2231      2.00000
     30      -8.1783      2.00000
     31      -7.9715      2.00000
     32      -7.9370      2.00000
     33      -7.7484      2.00000
     34      -7.6633      2.00000
     35      -7.4733      2.00000
     36      -7.4701      2.00000
     37      -7.3089      2.00000
     38      -7.3041      2.00000
     39      -7.2028      2.00000
     40      -7.2013      2.00000
     41      -0.0622      0.00000
     42      -0.0608      0.00000
     43       0.0854      0.00000
     44       0.0911      0.00000
     45       0.3080      0.00000
     46       0.3203      0.00000
     47       0.5389      0.00000
     48       0.6468      0.00000
     49       0.8568      0.00000
     50       1.0235      0.00000
     51       1.2593      0.00000
     52       1.3055      0.00000
     53       1.5100      0.00000
     54       1.5149      0.00000
     55       1.6745      0.00000
     56       1.6751      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.9014      2.00000
      2     -21.8794      2.00000
      3     -21.8468      2.00000
      4     -21.8087      2.00000
      5     -21.7709      2.00000
      6     -21.7386      2.00000
      7     -21.7149      2.00000
      8     -21.7011      2.00000
      9     -13.2198      2.00000
     10     -13.2192      2.00000
     11     -13.2107      2.00000
     12     -13.2085      2.00000
     13     -13.2029      2.00000
     14     -13.2026      2.00000
     15     -13.1925      2.00000
     16     -13.1839      2.00000
     17      -8.6455      2.00000
     18      -8.6453      2.00000
     19      -8.5816      2.00000
     20      -8.5812      2.00000
     21      -8.5127      2.00000
     22      -8.4771      2.00000
     23      -8.4108      2.00000
     24      -8.3657      2.00000
     25      -8.2267      2.00000
     26      -8.0754      2.00000
     27      -7.9026      2.00000
     28      -7.8939      2.00000
     29      -7.8342      2.00000
     30      -7.7436      2.00000
     31      -7.7281      2.00000
     32      -7.6341      2.00000
     33      -7.5673      2.00000
     34      -7.5200      2.00000
     35      -7.4321      2.00000
     36      -7.4161      2.00000
     37      -7.3343      2.00000
     38      -7.3315      2.00000
     39      -7.2826      2.00000
     40      -7.2701      2.00000
     41       0.0013      0.00000
     42       0.0147      0.00000
     43       0.0484      0.00000
     44       0.1692      0.00000
     45       0.3843      0.00000
     46       0.5184      0.00000
     47       0.5727      0.00000
     48       0.6630      0.00000
     49       0.6703      0.00000
     50       0.7857      0.00000
     51       0.9307      0.00000
     52       0.9828      0.00000
     53       1.0805      0.00000
     54       1.2124      0.00000
     55       1.2462      0.00000
     56       1.3030      0.00000

 k-point     5 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.8735      2.00000
      2     -21.8551      2.00000
      3     -21.8279      2.00000
      4     -21.7964      2.00000
      5     -21.7655      2.00000
      6     -21.7395      2.00000
      7     -21.7211      2.00000
      8     -21.7108      2.00000
      9     -13.1969      2.00000
     10     -13.1969      2.00000
     11     -13.1879      2.00000
     12     -13.1860      2.00000
     13     -13.1818      2.00000
     14     -13.1765      2.00000
     15     -13.1717      2.00000
     16     -13.1688      2.00000
     17      -8.5920      2.00000
     18      -8.5907      2.00000
     19      -8.5532      2.00000
     20      -8.5461      2.00000
     21      -8.5145      2.00000
     22      -8.4784      2.00000
     23      -8.4426      2.00000
     24      -8.4112      2.00000
     25      -8.2331      2.00000
     26      -8.2099      2.00000
     27      -8.1182      2.00000
     28      -8.0535      2.00000
     29      -7.9486      2.00000
     30      -7.8791      2.00000
     31      -7.7707      2.00000
     32      -7.7265      2.00000
     33      -7.6037      2.00000
     34      -7.5741      2.00000
     35      -7.4585      2.00000
     36      -7.4500      2.00000
     37      -7.3598      2.00000
     38      -7.3245      2.00000
     39      -7.2834      2.00000
     40      -7.2784      2.00000
     41       0.0176      0.00000
     42       0.0276      0.00000
     43       0.0731      0.00000
     44       0.0950      0.00000
     45       0.1619      0.00000
     46       0.2627      0.00000
     47       0.3603      0.00000
     48       0.4105      0.00000
     49       0.5705      0.00000
     50       0.5991      0.00000
     51       0.7934      0.00000
     52       0.7946      0.00000
     53       0.9644      0.00000
     54       1.0876      0.00000
     55       1.1957      0.00000
     56       1.2175      0.00000

 k-point     6 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.8090      2.00000
      2     -21.8003      2.00000
      3     -21.7879      2.00000
      4     -21.7741      2.00000
      5     -21.7614      2.00000
      6     -21.7516      2.00000
      7     -21.7447      2.00000
      8     -21.7439      2.00000
      9     -13.1648      2.00000
     10     -13.1633      2.00000
     11     -13.1547      2.00000
     12     -13.1491      2.00000
     13     -13.1426      2.00000
     14     -13.1399      2.00000
     15     -13.1327      2.00000
     16     -13.1319      2.00000
     17      -8.5689      2.00000
     18      -8.5523      2.00000
     19      -8.5491      2.00000
     20      -8.5347      2.00000
     21      -8.5259      2.00000
     22      -8.5253      2.00000
     23      -8.4577      2.00000
     24      -8.4554      2.00000
     25      -8.3784      2.00000
     26      -8.3610      2.00000
     27      -8.2552      2.00000
     28      -8.2195      2.00000
     29      -8.0849      2.00000
     30      -8.0378      2.00000
     31      -7.8761      2.00000
     32      -7.8535      2.00000
     33      -7.7005      2.00000
     34      -7.6370      2.00000
     35      -7.4952      2.00000
     36      -7.4889      2.00000
     37      -7.3781      2.00000
     38      -7.3724      2.00000
     39      -7.3069      2.00000
     40      -7.3053      2.00000
     41      -0.2229      0.00000
     42      -0.2218      0.00000
     43      -0.1550      0.00000
     44      -0.1517      0.00000
     45      -0.0501      0.00000
     46      -0.0484      0.00000
     47       0.0652      0.00000
     48       0.1727      0.00000
     49       0.4395      0.00000
     50       0.5641      0.00000
     51       0.7382      0.00000
     52       0.8304      0.00000
     53       0.9642      0.00000
     54       0.9853      0.00000
     55       1.1197      0.00000
     56       1.1238      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.8107      2.00000
      2     -21.7999      2.00000
      3     -21.7844      2.00000
      4     -21.7674      2.00000
      5     -21.7519      2.00000
      6     -21.7400      2.00000
      7     -21.7324      2.00000
      8     -21.7310      2.00000
      9     -13.5732      2.00000
     10     -13.5728      2.00000
     11     -13.5654      2.00000
     12     -13.5642      2.00000
     13     -13.5553      2.00000
     14     -13.5533      2.00000
     15     -13.5468      2.00000
     16     -13.5444      2.00000
     17      -8.0347      2.00000
     18      -8.0341      2.00000
     19      -7.9912      2.00000
     20      -7.9896      2.00000
     21      -7.9371      2.00000
     22      -7.8837      2.00000
     23      -7.8111      2.00000
     24      -7.7842      2.00000
     25      -7.7375      2.00000
     26      -7.6909      2.00000
     27      -7.6573      2.00000
     28      -7.6267      2.00000
     29      -7.6088      2.00000
     30      -7.5826      2.00000
     31      -7.5467      2.00000
     32      -7.5333      2.00000
     33      -7.5075      2.00000
     34      -7.4960      2.00000
     35      -7.4874      2.00000
     36      -7.4609      2.00000
     37      -7.4575      2.00000
     38      -7.4513      2.00000
     39      -7.4279      2.00000
     40      -7.4166      2.00000
     41      -0.3713      0.00000
     42      -0.3315      0.00000
     43      -0.2901      0.00000
     44      -0.1941      0.00000
     45      -0.0968      0.00000
     46      -0.0273      0.00000
     47       0.1697      0.00000
     48       0.3730      0.00000
     49       0.3756      0.00000
     50       0.3841      0.00000
     51       0.4098      0.00000
     52       0.4271      0.00000
     53       0.4651      0.00000
     54       0.5402      0.00000
     55       0.6176      0.00000
     56       0.6759      0.00000

 k-point     8 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7941      2.00000
      2     -21.7851      2.00000
      3     -21.7722      2.00000
      4     -21.7580      2.00000
      5     -21.7453      2.00000
      6     -21.7357      2.00000
      7     -21.7286      2.00000
      8     -21.7280      2.00000
      9     -13.5464      2.00000
     10     -13.5464      2.00000
     11     -13.5363      2.00000
     12     -13.5363      2.00000
     13     -13.5334      2.00000
     14     -13.5332      2.00000
     15     -13.5313      2.00000
     16     -13.5308      2.00000
     17      -8.0221      2.00000
     18      -8.0198      2.00000
     19      -7.9753      2.00000
     20      -7.9665      2.00000
     21      -7.9169      2.00000
     22      -7.8979      2.00000
     23      -7.8783      2.00000
     24      -7.8467      2.00000
     25      -7.8404      2.00000
     26      -7.7921      2.00000
     27      -7.7386      2.00000
     28      -7.7255      2.00000
     29      -7.6950      2.00000
     30      -7.6368      2.00000
     31      -7.5978      2.00000
     32      -7.5740      2.00000
     33      -7.5472      2.00000
     34      -7.5399      2.00000
     35      -7.5127      2.00000
     36      -7.5067      2.00000
     37      -7.4907      2.00000
     38      -7.4821      2.00000
     39      -7.4813      2.00000
     40      -7.4705      2.00000
     41      -0.2244      0.00000
     42      -0.2178      0.00000
     43      -0.1807      0.00000
     44      -0.1562      0.00000
     45      -0.1115      0.00000
     46      -0.0754      0.00000
     47      -0.0460      0.00000
     48      -0.0155      0.00000
     49       0.0373      0.00000
     50       0.0501      0.00000
     51       0.1342      0.00000
     52       0.1398      0.00000
     53       0.2373      0.00000
     54       0.3248      0.00000
     55       0.4063      0.00000
     56       0.4299      0.00000

 k-point     9 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7599      2.00000
      2     -21.7554      2.00000
      3     -21.7493      2.00000
      4     -21.7434      2.00000
      5     -21.7389      2.00000
      6     -21.7367      2.00000
      7     -21.7240      2.00000
      8     -21.7240      2.00000
      9     -13.5134      2.00000
     10     -13.5132      2.00000
     11     -13.5052      2.00000
     12     -13.5050      2.00000
     13     -13.4944      2.00000
     14     -13.4942      2.00000
     15     -13.4853      2.00000
     16     -13.4852      2.00000
     17      -8.1089      2.00000
     18      -8.1065      2.00000
     19      -8.0660      2.00000
     20      -8.0567      2.00000
     21      -8.0305      2.00000
     22      -8.0062      2.00000
     23      -7.9671      2.00000
     24      -7.9646      2.00000
     25      -7.8066      2.00000
     26      -7.7952      2.00000
     27      -7.7665      2.00000
     28      -7.7223      2.00000
     29      -7.7006      2.00000
     30      -7.6914      2.00000
     31      -7.6605      2.00000
     32      -7.6287      2.00000
     33      -7.6155      2.00000
     34      -7.6070      2.00000
     35      -7.5861      2.00000
     36      -7.5836      2.00000
     37      -7.5690      2.00000
     38      -7.5588      2.00000
     39      -7.5544      2.00000
     40      -7.5428      2.00000
     41      -0.5680      0.00000
     42      -0.5322      0.00000
     43      -0.4691      0.00000
     44      -0.4643      0.00000
     45      -0.3989      0.00000
     46      -0.3817      0.00000
     47      -0.3155      0.00000
     48      -0.3095      0.00000
     49       0.0098      0.00000
     50       0.0211      0.00000
     51       0.0681      0.00000
     52       0.1387      0.00000
     53       0.2024      0.00000
     54       0.2127      0.00000
     55       0.2824      0.00000
     56       0.2873      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
 10.276  13.666  -0.000  -0.005   0.000   0.000   0.019   0.000
 13.666  18.175  -0.000  -0.006   0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.380   0.000  -0.000   8.568  -0.000   0.000
 -0.005  -0.006   0.000  -4.411  -0.000  -0.000   8.614   0.000
  0.000   0.000  -0.000  -0.000  -4.380   0.000   0.000   8.568
  0.000   0.000   8.568  -0.000   0.000 -18.898   0.000  -0.000
  0.019   0.025  -0.000   8.614   0.000   0.000 -18.963  -0.000
  0.000   0.000   0.000   0.000   8.568  -0.000  -0.000 -18.897
 total augmentation occupancy for first ion, spin component:           1
  8.587  -3.840  -0.003  -1.186   0.000  -0.000  -0.224   0.000
 -3.840   1.841   0.002   0.762   0.000   0.000   0.136   0.000
 -0.003   0.002   1.180  -0.001   0.000   0.073  -0.000   0.000
 -1.186   0.762  -0.001   2.362   0.000  -0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.183   0.000   0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.005  -0.000   0.000
 -0.224   0.136  -0.000   0.247   0.000  -0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time      0.4311: real time      0.4344
    FORLOC:  cpu time      0.0562: real time      0.0564
    FORNL :  cpu time      0.7953: real time      0.7998
    STRESS:  cpu time      3.3148: real time      3.3368
    FORCOR:  cpu time      0.3529: real time      0.3554
    FORHAR:  cpu time      0.1322: real time      0.1346
    MIXING:  cpu time      0.0289: real time      0.0291
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.49534

 E6    (eV) :    -1.1154
 E8    (eV) :    -0.3800
 % E8        : 25.41
    FORVDW:  cpu time      0.0716: real time      0.0721

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    29.47737    29.47737    29.47737
  Ewald   69706.58551-72531.48307 72203.00235     0.00000    -0.00000    -0.00000
  Hartree 71091.97397-70637.34136 71834.23358    -0.00000    -0.00000    -0.00000
  E(xc)    -313.43938  -313.28290  -301.48755    -0.00000     0.00000    -0.00000
  Local  ************142161.06754************     0.00000     0.00000    -0.00000
  n-local  -111.48853  -111.50235  -154.35860     0.00000    -0.00000    -0.06651
  augment     4.76712     4.78217     4.26767     0.00000    -0.00000     0.00000
  Kinetic  1400.42476  1400.08646  1155.73694    -0.00000     0.00000    -0.11628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.92090    -1.68618    -1.67193     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02568     0.11767    -0.04217     0.00000     0.00000     0.00000
  in kB      -0.04257     0.19504    -0.06990     0.00000     0.00000     0.00000
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :      966.64
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 56.648115847  0.000000000     0.000000000  0.017652838  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062 56.648115847  4.246223031     0.248841019  0.017652838  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.350E-14 0.974E+03 -.137E+03   0.280E-14 -.974E+03 0.144E+03   0.221E-18 -.494E-01 -.671E+01   -.125E-13 -.329E-03 0.517E-04
   0.351E-13 0.705E+03 -.133E+03   -.377E-14 -.705E+03 0.140E+03   0.145E-18 -.682E-03 -.686E+01   -.273E-13 -.755E-03 0.222E-03
   0.412E-13 -.423E+03 -.133E+03   0.647E-14 0.423E+03 0.140E+03   0.105E-20 -.781E-04 -.686E+01   -.224E-13 0.809E-03 -.188E-05
   -.275E-14 -.141E+03 -.133E+03   0.249E-14 0.141E+03 0.140E+03   -.387E-18 -.137E-04 -.686E+01   0.599E-14 0.252E-03 -.263E-03
   -.634E-14 -.705E+03 -.133E+03   0.151E-14 0.705E+03 0.140E+03   0.153E-19 0.682E-03 -.686E+01   0.472E-14 0.755E-03 0.222E-03
   -.173E-14 0.423E+03 -.133E+03   0.526E-14 -.423E+03 0.140E+03   -.105E-18 0.781E-04 -.686E+01   -.785E-14 -.809E-03 -.188E-05
   0.427E-13 0.141E+03 -.133E+03   -.315E-14 -.141E+03 0.140E+03   -.243E-18 0.137E-04 -.686E+01   -.333E-13 -.252E-03 -.263E-03
   0.535E-13 -.974E+03 -.137E+03   -.498E-15 0.974E+03 0.144E+03   0.609E-20 0.494E-01 -.671E+01   -.787E-14 0.329E-03 0.517E-04
   0.237E-15 -.352E+02 -.325E+02   0.294E-14 0.352E+02 0.385E+02   0.395E-20 -.254E-05 -.603E+01   0.285E-14 0.487E-04 -.741E-04
   0.663E-15 0.106E+03 -.325E+02   0.546E-14 -.106E+03 0.385E+02   -.172E-19 0.170E-05 -.603E+01   0.203E-15 -.171E-03 0.145E-04
   0.617E-14 -.106E+03 -.325E+02   0.409E-14 0.106E+03 0.385E+02   0.150E-19 -.170E-05 -.603E+01   -.286E-14 0.171E-03 0.145E-04
   -.274E-15 -.176E+03 -.325E+02   0.325E-14 0.176E+03 0.385E+02   -.147E-19 -.557E-03 -.603E+01   0.156E-14 0.156E-03 0.226E-04
   0.969E-14 -.245E+03 -.331E+02   0.980E-15 0.245E+03 0.392E+02   -.100E-20 0.204E-01 -.602E+01   -.593E-15 0.617E-04 0.413E-04
   0.701E-14 0.176E+03 -.325E+02   0.242E-14 -.176E+03 0.385E+02   0.207E-19 0.557E-03 -.603E+01   -.366E-14 -.156E-03 0.226E-04
   0.245E-15 0.245E+03 -.331E+02   0.164E-14 -.245E+03 0.392E+02   0.710E-20 -.204E-01 -.602E+01   -.177E-14 -.617E-04 0.413E-04
   0.710E-14 0.352E+02 -.325E+02   0.237E-14 -.352E+02 0.385E+02   0.240E-20 0.254E-05 -.603E+01   -.507E-14 -.487E-04 -.741E-04
   0.680E-13 -.528E+03 0.141E+03   0.536E-14 0.528E+03 -.179E+03   -.663E-18 -.291E-03 0.372E+02   -.422E-13 0.112E-02 -.454E-04
   0.679E-13 0.176E+03 0.141E+03   0.459E-14 -.176E+03 -.179E+03   0.281E-18 0.696E-04 0.372E+02   -.552E-13 -.329E-03 0.495E-03
   -.160E-14 -.881E+03 0.141E+03   -.913E-14 0.881E+03 -.178E+03   0.114E-17 0.445E-02 0.372E+02   0.297E-14 0.107E-02 -.283E-03
   -.105E-14 0.528E+03 0.141E+03   -.362E-14 -.528E+03 -.179E+03   0.252E-18 0.291E-03 0.372E+02   -.110E-13 -.112E-02 -.454E-04
   0.638E-13 0.881E+03 0.141E+03   -.257E-14 -.881E+03 -.178E+03   0.116E-17 -.445E-02 0.372E+02   -.444E-13 -.107E-02 -.283E-03
   0.131E-15 0.122E+04 0.145E+03   -.967E-14 -.122E+04 -.183E+03   0.905E-18 0.112E+00 0.373E+02   -.214E-13 -.506E-03 -.346E-03
   0.102E-14 -.176E+03 0.141E+03   -.200E-13 0.176E+03 -.179E+03   0.813E-18 -.696E-04 0.372E+02   0.951E-15 0.329E-03 0.495E-03
   0.875E-13 -.122E+04 0.145E+03   -.517E-14 0.122E+04 -.183E+03   -.124E-17 -.112E+00 0.373E+02   -.200E-13 0.506E-03 -.346E-03
 -----------------------------------------------------------------------------------------------
   0.475E-12 0.244E-10 -.195E+03   -.592E-14 -.227E-12 0.568E-13   0.233E-17 0.000E+00 0.195E+03   -.300E-12 -.839E-10 -.332E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     20.00000      0.06171         0.000000     -0.005374     -0.060850
      2.00932     22.37830      2.18482         0.000000      0.006363      0.001495
      2.00932     31.89151      2.18482        -0.000000     -0.001083     -0.000354
      0.00000     29.51321      0.06171        -0.000000     -0.000205     -0.000226
      0.00000     34.26981      0.06171         0.000000     -0.006363      0.001495
      0.00000     24.75660      0.06171        -0.000000      0.001083     -0.000354
      2.00932     27.13491      2.18482         0.000000      0.000205     -0.000226
      2.00932     36.64812      2.18482         0.000000      0.005374     -0.060850
      0.00000     29.51321      1.15413        -0.000000     -0.000056      0.000480
      0.00000     24.75660      1.15413        -0.000000      0.000334      0.000459
      2.00932     31.89151      3.27724         0.000000     -0.000334      0.000459
      0.00000     34.26981      1.15413         0.000000     -0.001481      0.000484
      2.00932     36.64812      3.27724         0.000000     -0.000511      0.040730
      2.00932     22.37830      3.27724        -0.000000      0.001481      0.000484
      0.00000     20.00000      1.15413         0.000000      0.000511      0.040730
      2.00932     27.13491      3.27724         0.000000      0.000056      0.000480
      2.00932     31.89151      1.02490         0.000000     -0.001003     -0.000171
      2.00932     27.13491      1.02490         0.000000      0.000203     -0.000223
      0.00000     34.26981      3.14801         0.000000     -0.006162     -0.000769
      0.00000     24.75660      3.14801        -0.000000      0.001003     -0.000171
      2.00932     22.37830      1.02490         0.000000      0.006162     -0.000769
      0.00000     20.00000      3.14801        -0.000000     -0.017178      0.018945
      0.00000     29.51321      3.14801        -0.000000     -0.000203     -0.000223
      2.00932     36.64812      1.02490        -0.000000      0.017178      0.018945
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.001346


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -161.44234433 eV

  energy  without entropy=     -161.44234433  energy(sigma->0) =     -161.44234433
 


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


    POTLOK:  cpu time      0.3217: real time      0.3236


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


 writing wavefunctions
     LOOP+:  cpu time    286.9665: real time    289.2102
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   154667. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      31299. kBytes
   fftplans  :      23245. kBytes
   grid      :      40140. kBytes
   one-center:         18. kBytes
   wavefun   :      29965. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      304.839
                            User time (sec):      281.854
                          System time (sec):       22.985
                         Elapsed time (sec):      309.168
  
                   Maximum memory used (kb):      549220.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       224395
                          Major page faults:          114
                 Voluntary context switches:         2531
