 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  20:10:58
 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  0.383  0.000  0.015-  15 1.09  22 1.16
   2  0.441  0.500  0.515-  14 1.09  21 1.16
   3  0.559  0.500  0.515-  11 1.09  17 1.16
   4  0.500  0.000  0.015-   9 1.09  23 1.16
   5  0.559  0.000  0.015-  12 1.09  19 1.16
   6  0.441  0.000  0.015-  10 1.09  20 1.16
   7  0.500  0.500  0.515-  16 1.09  18 1.16
   8  0.383  0.500  0.515-  13 1.09  24 1.16
   9  0.500  0.000  0.272-   4 1.09
  10  0.441  0.000  0.272-   6 1.09
  11  0.559  0.500  0.772-   3 1.09
  12  0.559  0.000  0.272-   5 1.09
  13  0.383  0.500  0.772-   8 1.09
  14  0.441  0.500  0.772-   2 1.09
  15  0.383  0.000  0.272-   1 1.09
  16  0.500  0.500  0.772-   7 1.09
  17  0.559  0.500  0.241-   3 1.16
  18  0.500  0.500  0.241-   7 1.16
  19  0.559  0.000  0.741-   5 1.16
  20  0.441  0.000  0.741-   6 1.16
  21  0.441  0.500  0.241-   2 1.16
  22  0.383  0.000  0.741-   1 1.16
  23  0.500  0.000  0.741-   4 1.16
  24  0.383  0.500  0.241-   8 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =     8.3961347219
 COS(beta)  =    -0.0110838086
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  40.3086175420,  33.2962316935,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =     8.3961347219
 COS(beta)  =    -0.0110838086
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,   2.3783022638,  -2.1231115154)
 A2 = (  -2.0093150310,   2.3783022638,   2.1231115154)
 A3 = (  40.3086175420,  33.2962316935,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =     8.3961347219
 COS(beta)  =    -0.0110838086
  
  Lattice vectors:
  
 A1 = (  -2.0093150310,   2.3783022638,  -2.1231115154)
 A2 = (  -2.0093150310,   2.3783022638,   2.1231115154)
 A3 = (  40.3086175420,  33.2962316935,  -0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :     691.1522

  direct lattice vectors                    reciprocal lattice vectors
    -2.009315031  2.378302264 -2.123111515    -0.102280821  0.123821775 -0.235503409
    -2.009315031  2.378302264  2.123111515    -0.102280821  0.123821775  0.235503409
    40.308617542 33.296231693 -0.000000000     0.014611546  0.012344604 -0.000000000

  length of vectors
     3.768457384  3.768457384 52.282154634     0.285052722  0.285052722  0.019128160

  position of ions in fractional coordinates (direct lattice)
     0.307525278  0.336589857  0.382563205
     0.896496495  0.925561073  0.441281602
     0.074438927  0.103503505  0.558718398
     0.485467711  0.514532289  0.500000000
     0.228198866  0.771801134  0.500000000
     0.639227650  0.182829918  0.441281602
     0.817170082  0.360772350  0.558718398
     0.050256434  0.593858702  0.382563205
     0.347604687  0.830337746  0.558718398
     0.758633470  0.241366530  0.500000000
     0.169662254  0.652395313  0.441281602
     0.580691038  0.063424097  0.382563205

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           6
                 3           5
                 4           4
                 5           9
                 6          10
                 7          12
                 8          15
                 9          19
                10          23
                11          20
                12          22

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.014611546  0.012344604  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.019128160  0.042046800  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  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 = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16278
   dimension x,y,z NGX =   672 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  1344 NGYF=  128 NGZF=   84
   support grid    NGXF=  1344 NGYF=  128 NGZF=   84
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.32, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.65, 34.17, 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. 167.41 15.23 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=  -0.107E-24a.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.               =      57.60       388.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.633243  1.196655  5.455888  0.400996
  Thomas-Fermi vector in A             =   1.696833
 
 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 :     1382.30
      direct lattice vectors                 reciprocal lattice vectors
    68.439027977  0.000000000  0.000000000     0.014611546  0.012344604  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    68.439027977  6.226931364  4.246223031     0.019128160  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1382.30
      direct lattice vectors                 reciprocal lattice vectors
    68.439027977  0.000000000  0.000000000     0.014611546  0.012344604  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  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
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.38256320  0.00000000  0.01453229
   0.44128160  0.50000000  0.51453229
   0.55871840  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.55871840  0.00000000  0.01453229
   0.44128160  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.38256320  0.50000000  0.51453229
   0.50000000  0.00000000  0.27180113
   0.44128160  0.00000000  0.27180113
   0.55871840  0.50000000  0.77180113
   0.55871840  0.00000000  0.27180113
   0.38256320  0.50000000  0.77180113
   0.44128160  0.50000000  0.77180113
   0.38256320  0.00000000  0.27180113
   0.50000000  0.50000000  0.77180113
   0.55871840  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.55871840  0.00000000  0.74136653
   0.44128160  0.00000000  0.74136653
   0.44128160  0.50000000  0.24136653
   0.38256320  0.00000000  0.74136653
   0.50000000  0.00000000  0.74136653
   0.38256320  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  28.19156890  2.37830226  2.18481886
  36.22882902  2.37830226  2.18481886
  34.21951399  0.00000000  0.06170734
  38.23814405  0.00000000  0.06170734
  30.20088393  0.00000000  0.06170734
  32.21019896  2.37830226  2.18481886
  24.17293883  2.37830226  2.18481886
  34.21951399  0.00000000  1.15412824
  30.20088393  0.00000000  1.15412824
  36.22882902  2.37830226  3.27723975
  38.23814405  0.00000000  1.15412824
  24.17293883  2.37830226  3.27723975
  28.19156890  2.37830226  3.27723975
  26.18225386  0.00000000  1.15412824
  32.21019896  2.37830226  3.27723975
  36.22882902  2.37830226  1.02489612
  32.21019896  2.37830226  1.02489612
  38.23814405  0.00000000  3.14800763
  30.20088393  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  34.21951399  0.00000000  3.14800763
  24.17293883  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   84919
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:   84848
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:   84775
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:   84783
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:   84769
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:   84795
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:   84576
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:   84622
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:   84706

 maximum and minimum number of plane-waves per node :     21427    20899

 maximum number of plane-waves:     84919
 maximum index in each direction: 
   IXMAX=  167   IYMAX=   15   IZMAX=   10
   IXMIN= -167   IYMIN=  -15   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   239006. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44715. kBytes
   fftplans  :      44432. kBytes
   grid      :      77070. kBytes
   one-center:         18. kBytes
   wavefun   :      42771. kBytes
 
     INWAV:  cpu time      1.9230: real time      1.9372
 Broyden mixing: mesh for mixing (old mesh)
   NGX =335   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 218085 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          934 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.159
 Maximum number of real-space cells 1x 6x 6
 Maximum number of reciprocal cells14x 2x 1

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      0.6378: real time      0.6438
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time      9.3061: real time      9.3957
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.9401: real time      0.9478
    MIXING:  cpu time      0.0276: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time     10.9169: real time     11.0206

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1746006E+03  (-0.5500187E+01)
 number of electron      79.9999999 magnetization 
 augmentation part        2.7354247 magnetization 

 Broyden mixing:
  rms(total) = 0.23551E+01    rms(broyden)= 0.23551E+01
  rms(prec ) = 0.23792E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57667.60172894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       270.83271890
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1249.64985050
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.60060396 eV

  energy without entropy =     -174.60060396  energy(sigma->0) =     -174.60060396


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




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


    POTLOK:  cpu time      0.6404: real time      0.6456
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.1733: real time      9.2599
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.9356: real time      0.9434
    MIXING:  cpu time      0.0219: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     10.7747: real time     10.8744

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.1209800E+02  (-0.2298447E+01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.4712485 magnetization 

 Broyden mixing:
  rms(total) = 0.12923E+01    rms(broyden)= 0.12923E+01
  rms(prec ) = 0.13008E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4134
  1.4134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57796.43064934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.10753247
  PAW double counting   =      4002.32123278    -4018.03130483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1115.44181323
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.50260410 eV

  energy without entropy =     -162.50260410  energy(sigma->0) =     -162.50260410


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




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


    POTLOK:  cpu time      0.6354: real time      0.6402
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.4668: real time      9.5570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9445: real time      0.9522
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time     11.0729: real time     11.1757

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2384443E+01  (-0.7714724E+00)
 number of electron      80.0000000 magnetization 
 augmentation part        2.4698907 magnetization 

 Broyden mixing:
  rms(total) = 0.58751E+00    rms(broyden)= 0.58751E+00
  rms(prec ) = 0.58991E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4885
  0.9263  2.0507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57861.39813967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.41450250
  PAW double counting   =      5691.73731423    -5708.30715617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1051.53708040
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -160.11816146 eV

  energy without entropy =     -160.11816146  energy(sigma->0) =     -160.11816146


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




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


    POTLOK:  cpu time      0.6306: real time      0.6351
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.0139: real time     10.1060
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9313: real time      0.9396
    MIXING:  cpu time      0.0227: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     11.6019: real time     11.7070

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1151850E+00  (-0.1411693E+00)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3668853 magnetization 

 Broyden mixing:
  rms(total) = 0.19370E+00    rms(broyden)= 0.19370E+00
  rms(prec ) = 0.19499E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4618
  2.0877  1.4559  0.8418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57889.00509100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.31205916
  PAW double counting   =      6894.06811683    -6910.99844721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1025.35201232
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -160.00297649 eV

  energy without entropy =     -160.00297649  energy(sigma->0) =     -160.00297649


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




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


    POTLOK:  cpu time      0.6293: real time      0.6342
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.6628: real time      9.7529
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      0.9877: real time      0.9952
    MIXING:  cpu time      0.0599: real time      0.0601
    --------------------------------------------
      LOOP:  cpu time     11.3556: real time     11.4583

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.3076999E-01  (-0.1501823E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3635232 magnetization 

 Broyden mixing:
  rms(total) = 0.56108E-01    rms(broyden)= 0.56108E-01
  rms(prec ) = 0.57372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4689
  2.2881  0.9076  1.1095  1.5706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57885.26080572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.05688682
  PAW double counting   =      7158.71103831    -7175.47595573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1028.97576822
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.97220650 eV

  energy without entropy =     -159.97220650  energy(sigma->0) =     -159.97220650


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




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


    POTLOK:  cpu time      0.7857: real time      0.7912
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.1022: real time     10.2116
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9295: real time      0.9385
    MIXING:  cpu time      0.0244: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     11.8450: real time     11.9692

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1781165E-02  (-0.1503103E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3719433 magnetization 

 Broyden mixing:
  rms(total) = 0.22595E-01    rms(broyden)= 0.22595E-01
  rms(prec ) = 0.24715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4175
  2.2388  1.5668  1.5668  0.8575  0.8575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57887.25342981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.11640484
  PAW double counting   =      7249.63539713    -7266.34543979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1027.09575576
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.97042533 eV

  energy without entropy =     -159.97042533  energy(sigma->0) =     -159.97042533


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




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


    POTLOK:  cpu time      0.6314: real time      0.6374
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.8969: real time      9.9894
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9330: real time      0.9404
    MIXING:  cpu time      0.0243: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     11.4888: real time     11.5949

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1226679E-02  (-0.1212565E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3699855 magnetization 

 Broyden mixing:
  rms(total) = 0.12716E-01    rms(broyden)= 0.12716E-01
  rms(prec ) = 0.15766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5690
  2.7017  2.2754  1.4407  0.9261  0.9261  1.1441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57889.51547409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.17776610
  PAW double counting   =      7234.31739825    -7251.01875035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1024.90253662
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96919865 eV

  energy without entropy =     -159.96919865  energy(sigma->0) =     -159.96919865


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




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


    POTLOK:  cpu time      0.6417: real time      0.6468
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      9.5810: real time      9.6770
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9285: real time      0.9367
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     11.1787: real time     11.2882

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.2001306E-02  (-0.7399146E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3695989 magnetization 

 Broyden mixing:
  rms(total) = 0.46888E-02    rms(broyden)= 0.46888E-02
  rms(prec ) = 0.95702E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5670
  2.6651  2.3641  1.5648  1.5648  0.9259  0.9259  0.9587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57892.63033159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.22014811
  PAW double counting   =      7230.57655724    -7247.25455841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1021.85141075
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96719735 eV

  energy without entropy =     -159.96719735  energy(sigma->0) =     -159.96719735


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




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


    POTLOK:  cpu time      0.6380: real time      0.6427
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      9.8212: real time      9.9176
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9362: real time      0.9439
    MIXING:  cpu time      0.0248: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     11.4232: real time     11.5322

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1796833E-02  (-0.4526562E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3698552 magnetization 

 Broyden mixing:
  rms(total) = 0.37367E-02    rms(broyden)= 0.37367E-02
  rms(prec ) = 0.82348E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7952
  4.0958  2.5797  2.2508  1.4437  1.1851  0.9374  0.9344  0.9344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57896.09596090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.22892273
  PAW double counting   =      7225.84917704    -7242.52861283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1018.39132461
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96540051 eV

  energy without entropy =     -159.96540051  energy(sigma->0) =     -159.96540051


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




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


    POTLOK:  cpu time      0.6416: real time      0.6465
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      9.5245: real time      9.6145
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9319: real time      0.9402
    MIXING:  cpu time      0.0250: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time     11.1261: real time     11.2294

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.4257171E-02  (-0.2135947E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3692571 magnetization 

 Broyden mixing:
  rms(total) = 0.38705E-02    rms(broyden)= 0.38705E-02
  rms(prec ) = 0.67374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2817
  7.7357  2.8196  2.4053  2.1338  1.5354  0.9371  0.9371  1.0903  0.9415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57904.11628449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27206382
  PAW double counting   =      7221.17932907    -7237.86372331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1010.40492649
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96114334 eV

  energy without entropy =     -159.96114334  energy(sigma->0) =     -159.96114334


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




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


    POTLOK:  cpu time      0.6343: real time      0.6395
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.9933: real time     10.0852
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9338: real time      0.9410
    MIXING:  cpu time      0.0253: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     11.5902: real time     11.6946

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.2937942E-02  (-0.2281173E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3687971 magnetization 

 Broyden mixing:
  rms(total) = 0.30862E-02    rms(broyden)= 0.30862E-02
  rms(prec ) = 0.50767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3377
  9.5907  2.8734  2.4925  2.2538  1.4794  1.1219  0.9385  0.9385  0.9338  0.7546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57912.55134867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29506140
  PAW double counting   =      7226.13926997    -7242.82337997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1001.99020618
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95820540 eV

  energy without entropy =     -159.95820540  energy(sigma->0) =     -159.95820540


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




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


    POTLOK:  cpu time      0.6311: real time      0.6358
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.7668: real time      9.8634
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9309: real time      0.9398
    MIXING:  cpu time      0.0252: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time     11.3571: real time     11.4675

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.5701149E-03  (-0.1707894E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3691919 magnetization 

 Broyden mixing:
  rms(total) = 0.38515E-02    rms(broyden)= 0.38515E-02
  rms(prec ) = 0.53727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1427
  9.6767  2.8761  2.4999  2.2589  1.4756  1.1275  0.9384  0.9384  0.9327  0.7854
  0.0608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57913.79206940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28113452
  PAW double counting   =      7226.92859984    -7243.60750937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1000.74132915
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95877551 eV

  energy without entropy =     -159.95877551  energy(sigma->0) =     -159.95877551


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




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


    POTLOK:  cpu time      0.6321: real time      0.6369
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.1822: real time     10.2765
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9371: real time      0.9446
    MIXING:  cpu time      0.0283: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time     11.7829: real time     11.8898

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.7852847E-05  (-0.7271846E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3692708 magnetization 

 Broyden mixing:
  rms(total) = 0.43641E-02    rms(broyden)= 0.43640E-02
  rms(prec ) = 0.57611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0063
  9.7766  2.8814  2.5022  2.2645  1.4728  1.1289  0.9388  0.9388  0.9313  0.8193
  0.2109  0.2109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57913.80145943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28082264
  PAW double counting   =      7226.97605164    -7243.65474124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1000.73183932
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95876766 eV

  energy without entropy =     -159.95876766  energy(sigma->0) =     -159.95876766


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




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


    POTLOK:  cpu time      0.6345: real time      0.6394
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.8474: real time      8.9285
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9307: real time      0.9383
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     10.4413: real time     10.5350

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1377096E-03  (-0.4367589E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3693296 magnetization 

 Broyden mixing:
  rms(total) = 0.43505E-02    rms(broyden)= 0.43505E-02
  rms(prec ) = 0.57235E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3480
 12.0883  3.6204  2.4443  2.3241  2.3241  1.4206  1.2046  0.9527  0.9527  0.9676
  0.9676  0.6283  0.6283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57913.96339218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27923625
  PAW double counting   =      7226.90311954    -7243.58139409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1000.56887295
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.95890537 eV

  energy without entropy =     -159.95890537  energy(sigma->0) =     -159.95890537


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




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


    POTLOK:  cpu time      0.6329: real time      0.6377
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     10.1748: real time     10.2687
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9374: real time      0.9443
    MIXING:  cpu time      0.0261: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     11.7740: real time     11.8801

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1325549E-02  (-0.3982724E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3692620 magnetization 

 Broyden mixing:
  rms(total) = 0.50954E-02    rms(broyden)= 0.50954E-02
  rms(prec ) = 0.59043E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4768
 14.2639  4.7007  2.6856  2.4933  2.2863  1.4519  1.1545  0.9381  0.9381  0.9894
  0.9271  0.6894  0.5785  0.5785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57918.14726943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27462221
  PAW double counting   =      7226.17495663    -7242.85229273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -996.38264565
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96023092 eV

  energy without entropy =     -159.96023092  energy(sigma->0) =     -159.96023092


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




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


    POTLOK:  cpu time      0.6319: real time      0.6360
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.3900: real time     10.4856
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9315: real time      0.9389
    MIXING:  cpu time      0.0277: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time     11.9841: real time     12.0913

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1507723E-03  (-0.1919693E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3692141 magnetization 

 Broyden mixing:
  rms(total) = 0.45753E-02    rms(broyden)= 0.45753E-02
  rms(prec ) = 0.53485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3349
 14.3795  4.7270  2.6878  2.4911  2.2799  1.4534  1.1464  0.9372  0.9372  0.9983
  0.9199  0.6516  0.5682  0.5682  0.2779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57919.58399809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27478840
  PAW double counting   =      7225.36643635    -7242.04335495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -994.94665144
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96038169 eV

  energy without entropy =     -159.96038169  energy(sigma->0) =     -159.96038169


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




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


    POTLOK:  cpu time      0.6336: real time      0.6383
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time     11.1273: real time     11.2322
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.9368: real time      0.9445
    MIXING:  cpu time      0.0307: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     12.7312: real time     12.8486

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.7255782E-04  (-0.2761983E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3691394 magnetization 

 Broyden mixing:
  rms(total) = 0.28038E-02    rms(broyden)= 0.28038E-02
  rms(prec ) = 0.38370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5374
 16.5580  5.1894  2.7141  2.5209  2.2726  1.4882  1.4882  1.4685  1.1516  0.9403
  0.9403  0.9478  0.9478  0.7231  0.6240  0.6240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57920.49572972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.27609172
  PAW double counting   =      7224.77860493    -7241.45600809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -994.03581115
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96045425 eV

  energy without entropy =     -159.96045425  energy(sigma->0) =     -159.96045425


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




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


    POTLOK:  cpu time      0.6348: real time      0.6394
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     10.0508: real time     10.1463
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9306: real time      0.9388
    MIXING:  cpu time      0.0301: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     11.6497: real time     11.7584

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.7891206E-04  (-0.3435270E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688440 magnetization 

 Broyden mixing:
  rms(total) = 0.67898E-02    rms(broyden)= 0.67898E-02
  rms(prec ) = 0.71517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5159
 17.2545  5.3722  2.5824  2.5824  2.3108  1.8182  1.8182  1.4486  1.2001  0.9385
  0.9385  0.9604  0.9604  0.6286  0.6286  0.6639  0.6639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57924.38824123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28170581
  PAW double counting   =      7223.57740567    -7240.25666312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -990.14713834
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96053316 eV

  energy without entropy =     -159.96053316  energy(sigma->0) =     -159.96053316


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




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


    POTLOK:  cpu time      0.6346: real time      0.6398
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.5967: real time     10.7082
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9326: real time      0.9418
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time     12.1970: real time     12.3232

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1028440E-04  (-0.4678405E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3687069 magnetization 

 Broyden mixing:
  rms(total) = 0.94997E-02    rms(broyden)= 0.94997E-02
  rms(prec ) = 0.97312E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7682
 19.3734  7.3842  3.2187  3.1018  2.3707  2.3707  1.4158  1.4158  1.3844  0.6346
  0.6346  1.2231  0.9678  0.9678  0.9304  0.9304  0.8141  0.6898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57926.09684994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28478567
  PAW double counting   =      7223.62899509    -7240.30910964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -988.44076269
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96054345 eV

  energy without entropy =     -159.96054345  energy(sigma->0) =     -159.96054345


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




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


    POTLOK:  cpu time      0.6311: real time      0.6357
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     10.5637: real time     10.6641
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9294: real time      0.9375
    MIXING:  cpu time      0.0298: real time      0.0299
    --------------------------------------------
      LOOP:  cpu time     12.1569: real time     12.2702

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.2276123E-04  (-0.3491436E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3686922 magnetization 

 Broyden mixing:
  rms(total) = 0.11044E-01    rms(broyden)= 0.11044E-01
  rms(prec ) = 0.11196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8922
 22.1367  8.5429  3.8516  2.6686  2.3743  2.3743  1.5851  1.5851  1.4706  1.1778
  0.9535  0.9535  0.9449  0.9449  0.6313  0.6313  0.7664  0.6796  0.6796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57928.70532700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28715983
  PAW double counting   =      7223.06337566    -7239.74370029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -985.83442694
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96052069 eV

  energy without entropy =     -159.96052069  energy(sigma->0) =     -159.96052069


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




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


    POTLOK:  cpu time      0.6335: real time      0.6381
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     11.1702: real time     11.2774
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9367: real time      0.9444
    MIXING:  cpu time      0.0335: real time      0.0340
    --------------------------------------------
      LOOP:  cpu time     12.7770: real time     12.8969

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.4200848E-05  (-0.6117252E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3687177 magnetization 

 Broyden mixing:
  rms(total) = 0.88625E-02    rms(broyden)= 0.88625E-02
  rms(prec ) = 0.90212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8415
 22.4403  8.6517  3.7879  2.6805  2.3576  2.3576  1.8053  1.8053  1.4671  0.6353
  0.6353  0.9230  0.9230  1.1600  0.9554  0.9554  0.9234  0.9234  0.7773  0.6661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57929.33023841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28945550
  PAW double counting   =      7223.10066425    -7239.78107634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -985.21171954
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96051649 eV

  energy without entropy =     -159.96051649  energy(sigma->0) =     -159.96051649


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




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


    POTLOK:  cpu time      0.6374: real time      0.6427
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time      9.7004: real time      9.8003
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9326: real time      0.9402
    MIXING:  cpu time      0.0375: real time      0.0377
    --------------------------------------------
      LOOP:  cpu time     11.3109: real time     11.4238

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1523609E-03  (-0.3041731E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688218 magnetization 

 Broyden mixing:
  rms(total) = 0.28969E-02    rms(broyden)= 0.28969E-02
  rms(prec ) = 0.32709E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1140
 25.1076 10.1860  3.5729  3.5729  3.7084  2.5698  2.3908  2.2067  1.4535  0.6339
  0.6339  1.1215  1.1215  1.1170  0.9375  0.9375  0.9325  0.8546  0.7874  0.7874
  0.7614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57929.85200322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29317860
  PAW double counting   =      7223.71297045    -7240.39378722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -984.69342550
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96066885 eV

  energy without entropy =     -159.96066885  energy(sigma->0) =     -159.96066885


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




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


    POTLOK:  cpu time      0.6385: real time      0.6435
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     10.3500: real time     10.4517
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9348: real time      0.9424
    MIXING:  cpu time      0.0348: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     11.9616: real time     12.0762

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3981876E-03  (-0.8059359E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3692337 magnetization 

 Broyden mixing:
  rms(total) = 0.17074E-01    rms(broyden)= 0.17074E-01
  rms(prec ) = 0.17188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2164
 27.0016 11.5389  4.6947  3.2960  3.2960  2.6566  2.5842  2.1992  1.4945  1.2826
  1.2826  0.6341  0.6341  1.0634  1.0634  0.9032  0.9032  0.9241  0.9241  0.8860
  0.7490  0.7490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57931.11245184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29199434
  PAW double counting   =      7226.36554147    -7243.04503478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -983.43351428
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96106703 eV

  energy without entropy =     -159.96106703  energy(sigma->0) =     -159.96106703


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




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


    POTLOK:  cpu time      0.6321: real time      0.6374
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.4712: real time     10.5696
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9286: real time      0.9367
    MIXING:  cpu time      0.0361: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time     12.0709: real time     12.1830

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1597780E-03  (-0.1140921E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3692043 magnetization 

 Broyden mixing:
  rms(total) = 0.15200E-01    rms(broyden)= 0.15200E-01
  rms(prec ) = 0.15297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1638
 27.1802 12.3443  4.8388  3.2768  3.2768  2.7462  2.4732  2.2010  1.5434  1.4342
  1.4342  0.6341  0.6341  1.0159  1.0159  0.9403  0.9403  0.8783  0.8414  0.8414
  0.8054  0.8054  0.6653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57931.52980568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29012174
  PAW double counting   =      7226.66440427    -7243.34325182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -983.01477383
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96090726 eV

  energy without entropy =     -159.96090726  energy(sigma->0) =     -159.96090726


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




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


    POTLOK:  cpu time      0.6293: real time      0.6344
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     10.6094: real time     10.7074
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9384: real time      0.9460
    MIXING:  cpu time      0.0382: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time     12.2182: real time     12.3291

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.8656737E-04  (-0.2109001E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3691693 magnetization 

 Broyden mixing:
  rms(total) = 0.11956E-01    rms(broyden)= 0.11956E-01
  rms(prec ) = 0.12038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1863
 28.2995 12.9306  5.2062  3.1018  3.1018  2.7481  2.4122  2.3218  1.9063  1.6466
  1.4772  0.6341  0.6341  1.0142  1.0142  1.1578  0.9290  0.9290  0.9297  0.9297
  0.9372  0.7950  0.7075  0.7075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57931.84970225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28782359
  PAW double counting   =      7226.37055464    -7243.04877846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -982.69311626
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96082069 eV

  energy without entropy =     -159.96082069  energy(sigma->0) =     -159.96082069


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




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


    POTLOK:  cpu time      0.6290: real time      0.6336
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      9.6182: real time      9.7073
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9312: real time      0.9387
    MIXING:  cpu time      0.0412: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     11.2226: real time     11.3240

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.4900846E-04  (-0.5506905E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3691141 magnetization 

 Broyden mixing:
  rms(total) = 0.71629E-02    rms(broyden)= 0.71629E-02
  rms(prec ) = 0.72695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2947
 31.2613 13.4803  5.6277  3.4047  3.4047  3.1219  2.4440  2.4440  2.2815  1.4820
  1.3226  1.3226  0.6341  0.6341  1.0628  1.0628  0.9596  0.9409  0.9409  0.8605
  0.8605  0.7177  0.7177  0.6899  0.6899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57932.31286105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28683738
  PAW double counting   =      7225.90286301    -7242.58073894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -982.22927013
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96077168 eV

  energy without entropy =     -159.96077168  energy(sigma->0) =     -159.96077168


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




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


    POTLOK:  cpu time      0.6276: real time      0.6326
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     11.0902: real time     11.1930
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9356: real time      0.9434
    MIXING:  cpu time      0.0446: real time      0.0449
    --------------------------------------------
      LOOP:  cpu time     12.7009: real time     12.8168

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.3055486E-05  (-0.2023935E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689734 magnetization 

 Broyden mixing:
  rms(total) = 0.30614E-02    rms(broyden)= 0.30614E-02
  rms(prec ) = 0.32317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2986
 32.0376 14.4856  5.9526  3.4407  3.4407  3.2831  2.4192  2.4192  2.3537  1.3607
  1.3607  1.4519  0.6341  0.6341  0.8687  0.8687  1.1360  1.0319  0.9403  0.9403
  0.9532  0.8480  0.8480  0.7289  0.7289  0.5959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57933.16647433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28415303
  PAW double counting   =      7225.49684934    -7242.17411598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -981.37357873
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96076862 eV

  energy without entropy =     -159.96076862  energy(sigma->0) =     -159.96076862


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




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


    POTLOK:  cpu time      0.6335: real time      0.6381
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time     10.0436: real time     10.1484
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9297: real time      0.9385
    MIXING:  cpu time      0.0430: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time     11.6532: real time     11.7717

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2007489E-04  (-0.6779006E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689844 magnetization 

 Broyden mixing:
  rms(total) = 0.29779E-02    rms(broyden)= 0.29779E-02
  rms(prec ) = 0.31494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4266
 34.7130 15.6586  6.9851  3.9267  3.0212  3.0212  2.7131  2.4940  2.2501  1.7957
  1.7957  1.4578  0.6341  0.6341  1.0410  1.0410  1.0916  1.0474  0.9326  0.9326
  0.9248  0.8430  0.8430  0.7307  0.7307  0.6662  0.5942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57933.59649100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28427668
  PAW double counting   =      7225.29970588    -7241.97713281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -980.94354550
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96078870 eV

  energy without entropy =     -159.96078870  energy(sigma->0) =     -159.96078870


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




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


    POTLOK:  cpu time      0.6284: real time      0.6342
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     11.7181: real time     11.8300
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9355: real time      0.9434
    MIXING:  cpu time      0.0460: real time      0.0462
    --------------------------------------------
      LOOP:  cpu time     13.3309: real time     13.4568

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2571796E-04  (-0.3441500E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689728 magnetization 

 Broyden mixing:
  rms(total) = 0.28903E-02    rms(broyden)= 0.28903E-02
  rms(prec ) = 0.30221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5433
 37.2788 16.0438  8.0569  4.6071  3.4329  3.4329  2.7918  2.5104  2.2658  1.7393
  1.7393  1.4156  1.2675  1.0987  1.0987  0.6341  0.6341  0.8286  0.8286  1.0113
  0.9290  0.9290  0.8724  0.8724  0.8037  0.8037  0.7167  0.5707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57934.22977161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28683803
  PAW double counting   =      7224.70748806    -7241.38547490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -980.31224062
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96076298 eV

  energy without entropy =     -159.96076298  energy(sigma->0) =     -159.96076298


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




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


    POTLOK:  cpu time      0.6298: real time      0.6348
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     11.6480: real time     11.7759
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.9406: real time      0.9500
    MIXING:  cpu time      0.0551: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time     13.2763: real time     13.4190

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2428851E-04  (-0.1086996E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3687978 magnetization 

 Broyden mixing:
  rms(total) = 0.22184E-02    rms(broyden)= 0.22184E-02
  rms(prec ) = 0.23639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5492
 38.1765 16.6239  8.7238  4.7242  3.3947  3.3947  2.8167  2.5118  2.2381  1.7592
  1.7592  1.3977  1.3977  1.3122  1.3122  0.6341  0.6341  1.1093  0.8638  0.8638
  0.9423  0.9423  0.9010  0.9010  0.7765  0.7765  0.7383  0.7383  0.5643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57935.43236383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.29105934
  PAW double counting   =      7223.79017423    -7240.47005890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -979.11199616
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96078727 eV

  energy without entropy =     -159.96078727  energy(sigma->0) =     -159.96078727


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




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


    POTLOK:  cpu time      0.8315: real time      0.8385
    SETDIJ:  cpu time      0.0182: real time      0.0185
     EDDAV:  cpu time     10.0727: real time     10.1722
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9350: real time      0.9426
    MIXING:  cpu time      0.0522: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     11.9099: real time     12.0251

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.5905566E-05  (-0.7119376E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3687441 magnetization 

 Broyden mixing:
  rms(total) = 0.51205E-02    rms(broyden)= 0.51204E-02
  rms(prec ) = 0.51751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6363
 40.3312 17.8134  9.8849  4.9814  3.1828  3.1828  2.7747  2.5329  2.2515  2.1058
  2.1058  1.8129  1.4939  0.6341  0.6341  1.1435  1.1435  0.8420  0.8420  1.1066
  0.9734  0.9734  0.9522  0.9522  0.8225  0.8225  0.7423  0.7423  0.7376  0.5704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57936.00919209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28867155
  PAW double counting   =      7223.41587858    -7240.09547443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -978.53307485
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96079318 eV

  energy without entropy =     -159.96079318  energy(sigma->0) =     -159.96079318


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




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


    POTLOK:  cpu time      0.6266: real time      0.6317
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     10.0504: real time     10.1454
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9325: real time      0.9401
    MIXING:  cpu time      0.0530: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time     11.6653: real time     11.7737

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1885054E-04  (-0.3190180E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3687926 magnetization 

 Broyden mixing:
  rms(total) = 0.54185E-02    rms(broyden)= 0.54185E-02
  rms(prec ) = 0.54642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6648
 42.2517 18.2686 10.4558  5.1785  3.2877  3.2877  3.0643  2.7303  2.3522  2.1692
  1.6482  1.6482  1.5816  0.6341  0.6341  1.1738  1.1738  0.9331  0.9331  1.0118
  1.0118  0.9577  0.9439  0.9439  0.8591  0.8591  0.7838  0.7838  0.7390  0.7390
  0.5710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57936.37794143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28823774
  PAW double counting   =      7223.96354470    -7240.64323182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -978.16381927
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96081203 eV

  energy without entropy =     -159.96081203  energy(sigma->0) =     -159.96081203


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




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


    POTLOK:  cpu time      0.6295: real time      0.6342
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.9245: real time     10.0169
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.9426: real time      0.9504
    MIXING:  cpu time      0.0540: real time      0.0548
    --------------------------------------------
      LOOP:  cpu time     11.5538: real time     11.6593

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2747104E-04  (-0.1915832E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688885 magnetization 

 Broyden mixing:
  rms(total) = 0.25936E-02    rms(broyden)= 0.25936E-02
  rms(prec ) = 0.26558E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7282
 43.5599 19.4889 10.8101  5.4711  3.3994  3.3994  3.6146  2.6028  2.6028  2.3003
  1.7128  1.4173  1.4173  1.5319  0.6341  0.6341  1.2279  1.2279  1.1136  1.1136
  0.8866  0.8866  0.9351  0.9351  0.9584  0.9130  0.9130  0.7760  0.7760  0.7360
  0.7360  0.5700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57936.57707627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28825830
  PAW double counting   =      7224.34602308    -7241.02568408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -977.96475859
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96083950 eV

  energy without entropy =     -159.96083950  energy(sigma->0) =     -159.96083950


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




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


    POTLOK:  cpu time      0.6300: real time      0.6353
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     11.4155: real time     11.5250
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9293: real time      0.9383
    MIXING:  cpu time      0.0557: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     13.0336: real time     13.1578

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1669519E-04  (-0.1165840E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689582 magnetization 

 Broyden mixing:
  rms(total) = 0.15769E-02    rms(broyden)= 0.15769E-02
  rms(prec ) = 0.16519E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.7649
 44.7028 19.7597 11.3077  5.8358  4.0551  3.3992  3.3992  2.8249  2.5278  2.5278
  2.0939  1.7274  1.5056  1.5056  1.2807  1.2807  1.1214  1.1214  0.6341  0.6341
  0.9036  0.9036  0.9689  0.9689  0.9362  0.9362  0.9395  0.7870  0.7870  0.7643
  0.7643  0.7684  0.5702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57936.94246220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28631506
  PAW double counting   =      7224.91503003    -7241.59354091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -977.59859623
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96085619 eV

  energy without entropy =     -159.96085619  energy(sigma->0) =     -159.96085619


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




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


    POTLOK:  cpu time      0.6282: real time      0.6340
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     10.7846: real time     10.8868
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.9356: real time      0.9432
    MIXING:  cpu time      0.0632: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time     12.4145: real time     12.5304

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.5230982E-04  (-0.2668787E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688928 magnetization 

 Broyden mixing:
  rms(total) = 0.21072E-02    rms(broyden)= 0.21072E-02
  rms(prec ) = 0.21260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8287
 45.5151 20.6645 12.1455  7.2646  4.7951  3.4089  3.4089  3.0163  2.5003  2.5003
  2.2365  1.5369  1.5369  1.5029  1.3535  1.3535  0.6341  0.6341  1.1470  1.1470
  0.9823  0.9823  0.9104  0.9104  0.9358  0.9358  0.8940  0.8274  0.8274  0.7933
  0.7933  0.7564  0.7564  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.05223985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28981761
  PAW double counting   =      7224.54382096    -7241.22260528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -976.49210000
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96090850 eV

  energy without entropy =     -159.96090850  energy(sigma->0) =     -159.96090850


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




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


    POTLOK:  cpu time      0.6345: real time      0.6396
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      9.5201: real time      9.6244
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9348: real time      0.9444
    MIXING:  cpu time      0.0629: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time     11.1552: real time     11.2749

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1463239E-04  (-0.5671728E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688665 magnetization 

 Broyden mixing:
  rms(total) = 0.61919E-03    rms(broyden)= 0.61918E-03
  rms(prec ) = 0.65302E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.8942
 46.3070 21.3901 12.8912  8.3789  5.0506  3.4475  3.4475  3.2686  2.5793  2.5793
  2.3137  1.8339  1.8339  1.5236  1.5236  1.3866  0.6341  0.6341  1.2255  0.9004
  0.9004  1.0060  1.0060  1.0199  1.0199  0.9681  0.9368  0.9368  0.8799  0.7900
  0.7900  0.8043  0.7594  0.7594  0.5700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.43377668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28934227
  PAW double counting   =      7224.38669573    -7241.06549364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -976.11008886
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96092313 eV

  energy without entropy =     -159.96092313  energy(sigma->0) =     -159.96092313


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




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


    POTLOK:  cpu time      0.6296: real time      0.6352
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     11.2955: real time     11.4150
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9341: real time      0.9415
    MIXING:  cpu time      0.0660: real time      0.0666
    --------------------------------------------
      LOOP:  cpu time     12.9281: real time     13.0612

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1246588E-03  (-0.3600976E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688865 magnetization 

 Broyden mixing:
  rms(total) = 0.20931E-02    rms(broyden)= 0.20931E-02
  rms(prec ) = 0.21100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0128
 47.5420 23.2532 14.6410  9.8494  5.3782  3.4073  3.4073  3.6453  2.7193  2.3744
  2.3744  2.1741  1.4973  1.4973  1.7084  1.3597  1.3597  0.6341  0.6341  0.9939
  0.9939  0.9082  0.9082  1.0696  1.0095  1.0095  0.9438  0.9438  0.8579  0.8579
  0.8736  0.7741  0.7741  0.7580  0.7580  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.57624009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28705128
  PAW double counting   =      7224.64138678    -7241.31979773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.96584608
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96104779 eV

  energy without entropy =     -159.96104779  energy(sigma->0) =     -159.96104779


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




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


    POTLOK:  cpu time      0.6304: real time      0.6355
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.1398: real time     10.2336
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.9290: real time      0.9369
    MIXING:  cpu time      0.0659: real time      0.0668
    --------------------------------------------
      LOOP:  cpu time     11.7681: real time     11.8758

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2819339E-04  (-0.1340724E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689051 magnetization 

 Broyden mixing:
  rms(total) = 0.71783E-03    rms(broyden)= 0.71782E-03
  rms(prec ) = 0.72942E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.2488
 48.9924 28.7858 16.5010 10.8570  5.7655  4.1152  3.3983  3.3983  2.8663  2.5503
  2.5503  2.1730  1.8153  1.4686  1.4686  1.4211  1.4211  0.6341  0.6341  1.1637
  1.1637  1.1371  1.1371  0.8969  0.8969  0.9250  0.9250  0.9392  0.9392  0.9072
  0.8556  0.8556  0.7853  0.7853  0.7532  0.7532  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.76071236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28838158
  PAW double counting   =      7224.69485245    -7241.37360004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.78239568
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96107599 eV

  energy without entropy =     -159.96107599  energy(sigma->0) =     -159.96107599


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




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


    POTLOK:  cpu time      0.6258: real time      0.6320
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time     10.6873: real time     10.8017
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9305: real time      0.9392
    MIXING:  cpu time      0.0691: real time      0.0701
    --------------------------------------------
      LOOP:  cpu time     12.3156: real time     12.4459

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3459732E-04  (-0.1491661E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688981 magnetization 

 Broyden mixing:
  rms(total) = 0.45242E-03    rms(broyden)= 0.45242E-03
  rms(prec ) = 0.45568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.5464
 54.4447 35.0939 17.7438 11.2508  6.1458  4.4708  3.4006  3.4006  3.0705  2.5703
  2.3604  2.3604  1.8033  1.8033  1.4829  1.4829  1.4565  0.6341  0.6341  1.2007
  0.9009  0.9009  1.0822  1.0822  1.0150  1.0150  0.9270  0.9270  0.9388  0.9388
  0.8871  0.8871  0.7786  0.7786  0.8170  0.7540  0.7540  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.82310135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28851979
  PAW double counting   =      7224.69612690    -7241.37497358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.72008039
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96111058 eV

  energy without entropy =     -159.96111058  energy(sigma->0) =     -159.96111058


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




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


    POTLOK:  cpu time      0.6258: real time      0.6313
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time      8.0074: real time      8.0860
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9293: real time      0.9372
    MIXING:  cpu time      0.0716: real time      0.0720
    --------------------------------------------
      LOOP:  cpu time      9.6368: real time      9.7292

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1713810E-04  (-0.2829583E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689133 magnetization 

 Broyden mixing:
  rms(total) = 0.76603E-03    rms(broyden)= 0.76602E-03
  rms(prec ) = 0.76936E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.7296
 61.3025 37.9645 18.1755 11.4623  6.3389  4.6438  3.4039  3.4039  3.0967  2.7013
  2.3465  2.2195  1.9878  1.4884  1.4884  1.4720  1.4720  1.4117  0.6341  0.6341
  1.0588  1.0588  0.8812  0.8812  1.1149  0.8151  0.8151  1.0246  1.0246  0.9265
  0.9265  0.9219  0.9219  0.7797  0.7797  0.7969  0.7554  0.7554  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.84420485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28821608
  PAW double counting   =      7224.64532897    -7241.32408418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.69878181
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96112772 eV

  energy without entropy =     -159.96112772  energy(sigma->0) =     -159.96112772


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




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


    POTLOK:  cpu time      0.6295: real time      0.6342
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      7.5324: real time      7.6077
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9358: real time      0.9452
    MIXING:  cpu time      0.0776: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time      9.1782: real time      9.2681

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.5315897E-05  (-0.5676269E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689158 magnetization 

 Broyden mixing:
  rms(total) = 0.89773E-03    rms(broyden)= 0.89773E-03
  rms(prec ) = 0.90095E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.0275
 73.0523 39.8227 18.7223 11.4001  6.6176  4.8919  3.4025  3.4025  3.3135  2.6527
  2.6527  2.3173  2.2043  1.4964  1.4964  1.5522  1.5522  1.4576  0.6341  0.6341
  1.1469  1.1469  0.8908  0.8908  0.9143  0.9143  1.0836  1.0836  0.9482  0.9482
  0.9536  0.9536  0.8093  0.8093  0.5701  0.7969  0.7545  0.7545  0.7268  0.7268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.83469405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28807550
  PAW double counting   =      7224.71111574    -7241.38990540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.70812289
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96113304 eV

  energy without entropy =     -159.96113304  energy(sigma->0) =     -159.96113304


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




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


    POTLOK:  cpu time      0.6293: real time      0.6347
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time      7.3313: real time      7.4015
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.9293: real time      0.9389
    MIXING:  cpu time      0.0773: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time      8.9700: real time      9.0559

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.7054551E-05  (-0.2085605E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689075 magnetization 

 Broyden mixing:
  rms(total) = 0.46183E-03    rms(broyden)= 0.46183E-03
  rms(prec ) = 0.46561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.2345
 83.3831 41.1556 18.8083 11.7096  6.9489  4.9549  3.4122  3.4122  3.2257  2.5807
  2.5807  2.1776  2.1776  1.8654  1.8654  1.4755  1.4755  1.4877  0.6341  0.6341
  1.1199  1.0940  1.0940  0.9966  0.9966  0.8953  0.8953  1.0070  1.0070  0.9291
  0.9291  0.8779  0.8779  0.7758  0.7505  0.7505  0.7728  0.7728  0.7690  0.7690
  0.5701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.89914291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28824497
  PAW double counting   =      7224.60005785    -7241.27892548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.64377258
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96114009 eV

  energy without entropy =     -159.96114009  energy(sigma->0) =     -159.96114009


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




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


    POTLOK:  cpu time      0.6278: real time      0.6339
    SETDIJ:  cpu time      0.0025: real time      0.0026
     EDDAV:  cpu time      7.1078: real time      7.1868
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9390: real time      0.9488
    MIXING:  cpu time      0.0830: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      8.7604: real time      8.8558

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.1961030E-05  (-0.1398209E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689069 magnetization 

 Broyden mixing:
  rms(total) = 0.58852E-03    rms(broyden)= 0.58852E-03
  rms(prec ) = 0.59110E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.2624
 87.7560 41.2623 18.9370 11.6913  7.0841  5.0372  3.4099  3.4099  3.3855  2.6870
  2.6870  2.4335  2.0650  1.8719  1.8719  1.4939  1.4939  1.5425  0.6341  0.6341
  1.0672  1.0672  1.1485  1.1485  1.0982  1.0982  0.8843  0.8843  0.8688  0.8688
  0.9315  0.9315  0.9182  0.8452  0.8452  0.7984  0.7984  0.7506  0.7506  0.5701
  0.7171  0.6439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.90319796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28840746
  PAW double counting   =      7224.61572359    -7241.29462359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.63984961
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96114205 eV

  energy without entropy =     -159.96114205  energy(sigma->0) =     -159.96114205


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




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


    POTLOK:  cpu time      0.6304: real time      0.6364
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.4851: real time      7.5674
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9287: real time      0.9379
    MIXING:  cpu time      0.0830: real time      0.0836
    --------------------------------------------
      LOOP:  cpu time      9.1303: real time      9.2283

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1733312E-05  (-0.2724879E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3689018 magnetization 

 Broyden mixing:
  rms(total) = 0.41292E-03    rms(broyden)= 0.41292E-03
  rms(prec ) = 0.41440E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.2472
 90.3723 41.3271 19.0183 11.6652  7.2043  5.0567  3.4072  3.4072  3.3863  2.6399
  2.6399  2.4974  2.2256  2.2256  1.7280  1.7280  1.4819  1.4819  1.2982  1.2982
  0.6341  0.6341  1.1543  1.1543  1.0503  1.0503  0.8917  0.8917  0.8676  0.8676
  0.9411  0.9411  0.9370  0.8906  0.8906  0.7824  0.7824  0.7960  0.7560  0.7560
  0.5701  0.6510  0.6510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.91119635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28842324
  PAW double counting   =      7224.60597554    -7241.28486033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.63188394
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96114379 eV

  energy without entropy =     -159.96114379  energy(sigma->0) =     -159.96114379


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




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


    POTLOK:  cpu time      0.6287: real time      0.6346
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      7.6990: real time      7.7776
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.9365: real time      0.9439
    MIXING:  cpu time      0.0870: real time      0.0879
    --------------------------------------------
      LOOP:  cpu time      9.3540: real time      9.4468

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1301375E-05  (-0.5800137E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688990 magnetization 

 Broyden mixing:
  rms(total) = 0.14481E-03    rms(broyden)= 0.14481E-03
  rms(prec ) = 0.14507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.2393
 92.7446 41.5233 19.0551 11.7034  7.4284  5.1331  3.4095  3.4095  3.7294  2.8621
  2.8621  2.6213  2.2400  2.1662  2.1662  1.4766  1.4766  1.4191  1.3334  1.3334
  0.6341  0.6341  1.1837  1.0777  1.0777  0.9122  0.9122  0.8489  0.8489  0.9129
  0.9129  1.0338  0.9686  0.9396  0.9396  0.8122  0.8122  0.7684  0.7684  0.7351
  0.7368  0.7368  0.5701  0.6603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.91295770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28835191
  PAW double counting   =      7224.61409425    -7241.29294387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.63008774
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96114509 eV

  energy without entropy =     -159.96114509  energy(sigma->0) =     -159.96114509


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




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


    POTLOK:  cpu time      0.6279: real time      0.6326
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      7.5050: real time      7.5736
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      8.1355: real time      8.2089

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.8029428E-06  (-0.2618596E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3688990 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.61348277
  Ewald energy   TEWEN  =     55071.83878982
  -Hartree energ DENC   =    -57938.91599010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.28830690
  PAW double counting   =      7224.61057431    -7241.28940510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -975.62702997
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.96114589 eV

  energy without entropy =     -159.96114589  energy(sigma->0) =     -159.96114589


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




 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 -59.4723       2 -59.4805       3 -59.4723       4 -59.4805       5 -59.4723
       6 -59.4805       7 -59.4805       8 -59.4723       9 -43.1518      10 -43.1518
      11 -43.1652      12 -43.1652      13 -43.1652      14 -43.1518      15 -43.1652
      16 -43.1518      17 -73.0746      18 -73.0709      19 -73.0746      20 -73.0709
      21 -73.0709      22 -73.0746      23 -73.0709      24 -73.0746
 
 
 
 E-fermi :  -7.4791     XC(G=0):  -1.8952     alpha+bet : -1.2427

 Fermi energy:        -7.4790521587

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3691      2.00000
      2     -22.3244      2.00000
      3     -22.2740      2.00000
      4     -22.2381      2.00000
      5     -22.2139      2.00000
      6     -22.1845      2.00000
      7     -22.1530      2.00000
      8     -22.1326      2.00000
      9     -13.3896      2.00000
     10     -13.3731      2.00000
     11     -13.3432      2.00000
     12     -13.3380      2.00000
     13     -13.3323      2.00000
     14     -13.3191      2.00000
     15     -13.3107      2.00000
     16     -13.3034      2.00000
     17      -9.4354      2.00000
     18      -9.4116      2.00000
     19      -9.3485      2.00000
     20      -9.3143      2.00000
     21      -9.3101      2.00000
     22      -9.2926      2.00000
     23      -9.2330      2.00000
     24      -9.2045      2.00000
     25      -9.0934      2.00000
     26      -8.9714      2.00000
     27      -8.9386      2.00000
     28      -8.8405      2.00000
     29      -8.8204      2.00000
     30      -8.5509      2.00000
     31      -8.4258      2.00000
     32      -8.2317      2.00000
     33      -8.1107      2.00000
     34      -7.9290      2.00000
     35      -7.7684      2.00000
     36      -7.6907      2.00000
     37      -7.6106      2.00000
     38      -7.6085      2.00000
     39      -7.5995      2.00000
     40      -7.5989      2.00000
     41      -0.5414      0.00000
     42      -0.4360      0.00000
     43      -0.4056      0.00000
     44      -0.2602      0.00000
     45      -0.2444      0.00000
     46      -0.0044      0.00000
     47       0.1882      0.00000
     48       0.2964      0.00000
     49       0.5688      0.00000
     50       0.5752      0.00000
     51       0.7361      0.00000
     52       0.8961      0.00000
     53       0.9999      0.00000
     54       1.0902      0.00000
     55       1.1107      0.00000
     56       1.1579      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.3547      2.00000
      2     -22.3113      2.00000
      3     -22.2625      2.00000
      4     -22.2293      2.00000
      5     -22.2279      2.00000
      6     -22.1982      2.00000
      7     -22.1645      2.00000
      8     -22.1425      2.00000
      9     -13.3891      2.00000
     10     -13.3723      2.00000
     11     -13.3488      2.00000
     12     -13.3445      2.00000
     13     -13.3367      2.00000
     14     -13.3239      2.00000
     15     -13.3147      2.00000
     16     -13.3126      2.00000
     17      -9.4806      2.00000
     18      -9.4228      2.00000
     19      -9.3875      2.00000
     20      -9.3534      2.00000
     21      -9.3530      2.00000
     22      -9.3228      2.00000
     23      -9.2666      2.00000
     24      -9.2316      2.00000
     25      -8.9085      2.00000
     26      -8.8858      2.00000
     27      -8.7922      2.00000
     28      -8.7279      2.00000
     29      -8.6593      2.00000
     30      -8.5247      2.00000
     31      -8.4323      2.00000
     32      -8.2610      2.00000
     33      -8.0952      2.00000
     34      -7.9442      2.00000
     35      -7.7921      2.00000
     36      -7.7323      2.00000
     37      -7.7001      2.00000
     38      -7.6943      2.00000
     39      -7.6883      2.00000
     40      -7.6673      2.00000
     41      -0.3921      0.00000
     42      -0.3900      0.00000
     43      -0.2623      0.00000
     44      -0.1721      0.00000
     45      -0.1254      0.00000
     46       0.0260      0.00000
     47       0.1765      0.00000
     48       0.3171      0.00000
     49       0.5805      0.00000
     50       0.6297      0.00000
     51       0.8434      0.00000
     52       0.9582      0.00000
     53       1.0263      0.00000
     54       1.1145      0.00000
     55       1.1567      0.00000
     56       1.1740      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -22.3167      2.00000
      2     -22.2767      2.00000
      3     -22.2688      2.00000
      4     -22.2335      2.00000
      5     -22.2322      2.00000
      6     -22.2012      2.00000
      7     -22.1948      2.00000
      8     -22.1685      2.00000
      9     -13.3838      2.00000
     10     -13.3688      2.00000
     11     -13.3664      2.00000
     12     -13.3521      2.00000
     13     -13.3441      2.00000
     14     -13.3351      2.00000
     15     -13.3238      2.00000
     16     -13.3219      2.00000
     17      -9.4867      2.00000
     18      -9.4284      2.00000
     19      -9.4210      2.00000
     20      -9.3951      2.00000
     21      -9.3727      2.00000
     22      -9.3584      2.00000
     23      -9.3399      2.00000
     24      -9.2988      2.00000
     25      -8.8182      2.00000
     26      -8.7055      2.00000
     27      -8.4970      2.00000
     28      -8.4525      2.00000
     29      -8.4164      2.00000
     30      -8.3706      2.00000
     31      -8.3092      2.00000
     32      -8.2175      2.00000
     33      -8.1060      2.00000
     34      -8.0402      2.00000
     35      -8.0014      2.00000
     36      -7.9847      2.00000
     37      -7.9516      2.00000
     38      -7.8995      2.00000
     39      -7.7228      2.00000
     40      -7.7061      2.00000
     41      -0.2765      0.00000
     42      -0.1502      0.00000
     43       0.0080      0.00000
     44       0.0955      0.00000
     45       0.0975      0.00000
     46       0.1981      0.00000
     47       0.2757      0.00000
     48       0.4258      0.00000
     49       0.4962      0.00000
     50       0.6518      0.00000
     51       0.6978      0.00000
     52       0.6980      0.00000
     53       0.7549      0.00000
     54       0.8231      0.00000
     55       1.0857      0.00000
     56       1.1261      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -22.3293      2.00000
      2     -22.2905      2.00000
      3     -22.2473      2.00000
      4     -22.2176      2.00000
      5     -22.1981      2.00000
      6     -22.1746      2.00000
      7     -22.1503      2.00000
      8     -22.1362      2.00000
      9     -13.6334      2.00000
     10     -13.6210      2.00000
     11     -13.6142      2.00000
     12     -13.6046      2.00000
     13     -13.5963      2.00000
     14     -13.5858      2.00000
     15     -13.5685      2.00000
     16     -13.5652      2.00000
     17      -8.9761      2.00000
     18      -8.9681      2.00000
     19      -8.9678      2.00000
     20      -8.9484      2.00000
     21      -8.9161      2.00000
     22      -8.8974      2.00000
     23      -8.8644      2.00000
     24      -8.8221      2.00000
     25      -8.8170      2.00000
     26      -8.8165      2.00000
     27      -8.7148      2.00000
     28      -8.6987      2.00000
     29      -8.6781      2.00000
     30      -8.4229      2.00000
     31      -8.3297      2.00000
     32      -8.1707      2.00000
     33      -8.0654      2.00000
     34      -7.9405      2.00000
     35      -7.7938      2.00000
     36      -7.7784      2.00000
     37      -7.7188      2.00000
     38      -7.7055      2.00000
     39      -7.6933      2.00000
     40      -7.6897      2.00000
     41      -0.6743      0.00000
     42      -0.6296      0.00000
     43      -0.5383      0.00000
     44      -0.3979      0.00000
     45      -0.3934      0.00000
     46      -0.3290      0.00000
     47      -0.0723      0.00000
     48      -0.0268      0.00000
     49       0.1530      0.00000
     50       0.2045      0.00000
     51       0.5624      0.00000
     52       0.6665      0.00000
     53       0.7436      0.00000
     54       0.7707      0.00000
     55       0.8223      0.00000
     56       0.8840      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -22.3171      2.00000
      2     -22.2795      2.00000
      3     -22.2380      2.00000
      4     -22.2111      2.00000
      5     -22.2095      2.00000
      6     -22.1859      2.00000
      7     -22.1594      2.00000
      8     -22.1435      2.00000
      9     -13.6369      2.00000
     10     -13.6222      2.00000
     11     -13.6219      2.00000
     12     -13.6075      2.00000
     13     -13.5995      2.00000
     14     -13.5909      2.00000
     15     -13.5747      2.00000
     16     -13.5742      2.00000
     17      -9.0531      2.00000
     18      -8.9981      2.00000
     19      -8.9732      2.00000
     20      -8.9717      2.00000
     21      -8.9622      2.00000
     22      -8.9339      2.00000
     23      -8.8543      2.00000
     24      -8.8380      2.00000
     25      -8.7127      2.00000
     26      -8.6892      2.00000
     27      -8.6403      2.00000
     28      -8.5856      2.00000
     29      -8.5110      2.00000
     30      -8.4049      2.00000
     31      -8.3353      2.00000
     32      -8.1955      2.00000
     33      -8.0546      2.00000
     34      -7.9504      2.00000
     35      -7.8143      2.00000
     36      -7.7945      2.00000
     37      -7.7761      2.00000
     38      -7.7670      2.00000
     39      -7.7518      2.00000
     40      -7.7361      2.00000
     41      -0.6024      0.00000
     42      -0.5973      0.00000
     43      -0.4850      0.00000
     44      -0.4073      0.00000
     45      -0.3313      0.00000
     46      -0.3185      0.00000
     47      -0.1380      0.00000
     48       0.0167      0.00000
     49       0.1252      0.00000
     50       0.2279      0.00000
     51       0.5425      0.00000
     52       0.5719      0.00000
     53       0.5796      0.00000
     54       0.6241      0.00000
     55       0.6824      0.00000
     56       0.7332      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -22.2849      2.00000
      2     -22.2508      2.00000
      3     -22.2445      2.00000
      4     -22.2150      2.00000
      5     -22.2135      2.00000
      6     -22.1886      2.00000
      7     -22.1835      2.00000
      8     -22.1633      2.00000
      9     -13.6409      2.00000
     10     -13.6355      2.00000
     11     -13.6216      2.00000
     12     -13.6157      2.00000
     13     -13.6027      2.00000
     14     -13.5978      2.00000
     15     -13.5891      2.00000
     16     -13.5865      2.00000
     17      -9.0630      2.00000
     18      -9.0158      2.00000
     19      -8.9931      2.00000
     20      -8.9856      2.00000
     21      -8.9644      2.00000
     22      -8.9578      2.00000
     23      -8.9251      2.00000
     24      -8.8978      2.00000
     25      -8.6650      2.00000
     26      -8.5753      2.00000
     27      -8.3746      2.00000
     28      -8.3505      2.00000
     29      -8.3119      2.00000
     30      -8.2762      2.00000
     31      -8.2236      2.00000
     32      -8.1501      2.00000
     33      -8.0632      2.00000
     34      -8.0103      2.00000
     35      -7.9895      2.00000
     36      -7.9779      2.00000
     37      -7.9396      2.00000
     38      -7.8993      2.00000
     39      -7.7766      2.00000
     40      -7.7740      2.00000
     41      -0.5111      0.00000
     42      -0.4306      0.00000
     43      -0.3982      0.00000
     44      -0.3098      0.00000
     45      -0.2972      0.00000
     46      -0.1632      0.00000
     47      -0.1143      0.00000
     48      -0.0191      0.00000
     49       0.0716      0.00000
     50       0.1690      0.00000
     51       0.2104      0.00000
     52       0.2697      0.00000
     53       0.2878      0.00000
     54       0.4101      0.00000
     55       0.6010      0.00000
     56       0.6534      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -22.2410      2.00000
      2     -22.2180      2.00000
      3     -22.1944      2.00000
      4     -22.1811      2.00000
      5     -22.1756      2.00000
      6     -22.1709      2.00000
      7     -22.1617      2.00000
      8     -22.1616      2.00000
      9     -13.9768      2.00000
     10     -13.9748      2.00000
     11     -13.9654      2.00000
     12     -13.9648      2.00000
     13     -13.9433      2.00000
     14     -13.9431      2.00000
     15     -13.9189      2.00000
     16     -13.9187      2.00000
     17      -8.5532      2.00000
     18      -8.5251      2.00000
     19      -8.4646      2.00000
     20      -8.3929      2.00000
     21      -8.3883      2.00000
     22      -8.3872      2.00000
     23      -8.2720      2.00000
     24      -8.2679      2.00000
     25      -8.2666      2.00000
     26      -8.2244      2.00000
     27      -8.1884      2.00000
     28      -8.1833      2.00000
     29      -8.1547      2.00000
     30      -8.0939      2.00000
     31      -8.0899      2.00000
     32      -8.0601      2.00000
     33      -8.0587      2.00000
     34      -8.0096      2.00000
     35      -7.9982      2.00000
     36      -7.9858      2.00000
     37      -7.9831      2.00000
     38      -7.9645      2.00000
     39      -7.9513      2.00000
     40      -7.8757      2.00000
     41      -0.7647      0.00000
     42      -0.7174      0.00000
     43      -0.7032      0.00000
     44      -0.5976      0.00000
     45      -0.5605      0.00000
     46      -0.4685      0.00000
     47      -0.4534      0.00000
     48      -0.4514      0.00000
     49      -0.4017      0.00000
     50      -0.2396      0.00000
     51      -0.1882      0.00000
     52      -0.1145      0.00000
     53      -0.0734      0.00000
     54      -0.0642      0.00000
     55       0.0233      0.00000
     56       0.1467      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -22.2349      2.00000
      2     -22.2132      2.00000
      3     -22.1910      2.00000
      4     -22.1829      2.00000
      5     -22.1789      2.00000
      6     -22.1743      2.00000
      7     -22.1644      2.00000
      8     -22.1630      2.00000
      9     -13.9842      2.00000
     10     -13.9827      2.00000
     11     -13.9675      2.00000
     12     -13.9668      2.00000
     13     -13.9478      2.00000
     14     -13.9477      2.00000
     15     -13.9271      2.00000
     16     -13.9270      2.00000
     17      -8.5161      2.00000
     18      -8.5057      2.00000
     19      -8.4685      2.00000
     20      -8.4296      2.00000
     21      -8.3995      2.00000
     22      -8.3587      2.00000
     23      -8.3018      2.00000
     24      -8.2786      2.00000
     25      -8.2384      2.00000
     26      -8.1987      2.00000
     27      -8.1908      2.00000
     28      -8.1702      2.00000
     29      -8.1175      2.00000
     30      -8.1158      2.00000
     31      -8.0828      2.00000
     32      -8.0546      2.00000
     33      -8.0176      2.00000
     34      -8.0175      2.00000
     35      -7.9990      2.00000
     36      -7.9590      2.00000
     37      -7.9589      2.00000
     38      -7.9479      2.00000
     39      -7.9103      2.00000
     40      -7.8852      2.00000
     41      -0.8313      0.00000
     42      -0.8219      0.00000
     43      -0.7040      0.00000
     44      -0.6797      0.00000
     45      -0.6244      0.00000
     46      -0.5189      0.00000
     47      -0.5158      0.00000
     48      -0.4670      0.00000
     49      -0.3980      0.00000
     50      -0.2523      0.00000
     51      -0.2269      0.00000
     52      -0.2051      0.00000
     53      -0.1776      0.00000
     54      -0.1546      0.00000
     55      -0.0885      0.00000
     56       0.0672      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -22.2191      2.00000
      2     -22.2007      2.00000
      3     -22.1995      2.00000
      4     -22.1858      2.00000
      5     -22.1823      2.00000
      6     -22.1734      2.00000
      7     -22.1721      2.00000
      8     -22.1672      2.00000
      9     -13.9948      2.00000
     10     -13.9942      2.00000
     11     -13.9721      2.00000
     12     -13.9718      2.00000
     13     -13.9531      2.00000
     14     -13.9531      2.00000
     15     -13.9422      2.00000
     16     -13.9419      2.00000
     17      -8.4662      2.00000
     18      -8.4611      2.00000
     19      -8.4529      2.00000
     20      -8.4285      2.00000
     21      -8.4220      2.00000
     22      -8.3613      2.00000
     23      -8.3565      2.00000
     24      -8.3104      2.00000
     25      -8.2604      2.00000
     26      -8.2588      2.00000
     27      -8.1326      2.00000
     28      -8.1254      2.00000
     29      -8.0531      2.00000
     30      -8.0397      2.00000
     31      -8.0212      2.00000
     32      -8.0158      2.00000
     33      -8.0104      2.00000
     34      -7.9777      2.00000
     35      -7.9772      2.00000
     36      -7.9563      2.00000
     37      -7.9440      2.00000
     38      -7.9288      2.00000
     39      -7.9153      2.00000
     40      -7.8939      2.00000
     41      -0.9573      0.00000
     42      -0.9265      0.00000
     43      -0.7606      0.00000
     44      -0.7357      0.00000
     45      -0.6906      0.00000
     46      -0.6763      0.00000
     47      -0.6025      0.00000
     48      -0.5051      0.00000
     49      -0.4754      0.00000
     50      -0.4102      0.00000
     51      -0.4086      0.00000
     52      -0.3591      0.00000
     53      -0.2220      0.00000
     54      -0.2031      0.00000
     55      -0.1057      0.00000
     56      -0.0152      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
 10.303  13.703  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.703  18.224  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.404   0.000   0.000   8.615  -0.000  -0.000
 -0.005  -0.006   0.000  -4.435   0.000  -0.000   8.661  -0.000
 -0.000  -0.000   0.000   0.000  -4.404  -0.000  -0.000   8.615
  0.000   0.000   8.615  -0.000  -0.000 -18.990   0.000   0.000
  0.019   0.025  -0.000   8.661  -0.000   0.000 -19.056   0.000
 -0.000  -0.000  -0.000  -0.000   8.615   0.000   0.000 -18.990
 total augmentation occupancy for first ion, spin component:           1
  8.571  -3.830  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.830   1.836   0.001   0.764   0.001   0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.004  -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   0.004


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


    CHARGE:  cpu time      0.9287: real time      0.9368
    FORLOC:  cpu time      0.0982: real time      0.0986
    FORNL :  cpu time      1.2137: real time      1.2238
    STRESS:  cpu time      5.8568: real time      5.9082
    FORCOR:  cpu time      0.6926: real time      0.6971
    FORHAR:  cpu time      0.2556: real time      0.2571
    MIXING:  cpu time      0.0886: real time      0.0896
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.43158

 E6    (eV) :    -1.0629
 E8    (eV) :    -0.3686
 % E8        : 25.75
    FORVDW:  cpu time      0.0585: real time      0.0587

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    20.61348    20.61348    20.61348
  Ewald  -10952.55425  8122.01820 57902.37077-56126.62821    -0.00000    -0.00000
  Hartree -9246.55608  9696.07470 57489.40930-55800.38052     0.00000    -0.00000
  E(xc)    -313.44289  -313.27275  -301.47716    -0.09019     0.00000    -0.00000
  Local   19200.13749-18817.00591************111927.04814    -0.00000     0.00000
  n-local  -111.46108  -111.50130  -154.35854     0.05365     0.14846    -0.12668
  augment     4.76924     4.78552     4.26972    -0.01034    -0.00001     0.00003
  Kinetic  1400.23405  1400.08565  1155.77604    -0.19748    -0.80768     0.69928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.64252    -1.67809    -1.61218     0.19616     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.09745     0.11951     0.08372    -0.00880     0.00000     0.00000
  in kB       0.11295     0.13852     0.09704    -0.01020     0.00000     0.00000
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1382.30
      direct lattice vectors                 reciprocal lattice vectors
    68.439027977  0.000000000  0.000000000     0.014611546  0.012344604  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    68.439027977  6.226931364  4.246223031     0.019128160  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.479E+03 0.405E+03 -.135E+03   -.479E+03 -.405E+03 0.141E+03   -.225E-01 -.232E-01 -.680E+01   -.299E-03 -.240E-03 -.301E-03
   0.160E+03 0.135E+03 -.133E+03   -.160E+03 -.135E+03 0.140E+03   -.207E-03 -.276E-03 -.686E+01   -.278E-03 -.247E-03 0.297E-03
   -.479E+03 -.405E+03 -.135E+03   0.479E+03 0.405E+03 0.141E+03   0.225E-01 0.232E-01 -.680E+01   0.299E-03 0.240E-03 -.301E-03
   -.160E+03 -.135E+03 -.133E+03   0.160E+03 0.135E+03 0.140E+03   0.207E-03 0.276E-03 -.686E+01   0.278E-03 0.247E-03 0.297E-03
   -.479E+03 -.405E+03 -.135E+03   0.479E+03 0.405E+03 0.141E+03   0.225E-01 0.232E-01 -.680E+01   0.299E-03 0.240E-03 -.301E-03
   0.160E+03 0.135E+03 -.133E+03   -.160E+03 -.135E+03 0.140E+03   -.207E-03 -.276E-03 -.686E+01   -.278E-03 -.247E-03 0.297E-03
   -.160E+03 -.135E+03 -.133E+03   0.160E+03 0.135E+03 0.140E+03   0.207E-03 0.276E-03 -.686E+01   0.278E-03 0.247E-03 0.297E-03
   0.479E+03 0.405E+03 -.135E+03   -.479E+03 -.405E+03 0.141E+03   -.225E-01 -.232E-01 -.680E+01   -.299E-03 -.240E-03 -.301E-03
   -.400E+02 -.338E+02 -.325E+02   0.400E+02 0.338E+02 0.385E+02   0.250E-04 0.432E-04 -.603E+01   0.667E-04 0.571E-04 0.439E-04
   0.400E+02 0.338E+02 -.325E+02   -.400E+02 -.338E+02 0.385E+02   -.250E-04 -.432E-04 -.603E+01   -.667E-04 -.571E-04 0.439E-04
   -.120E+03 -.102E+03 -.327E+02   0.120E+03 0.102E+03 0.388E+02   0.607E-02 0.939E-02 -.603E+01   0.714E-04 0.558E-04 -.397E-04
   -.120E+03 -.102E+03 -.327E+02   0.120E+03 0.102E+03 0.388E+02   0.607E-02 0.939E-02 -.603E+01   0.714E-04 0.558E-04 -.397E-04
   0.120E+03 0.102E+03 -.327E+02   -.120E+03 -.102E+03 0.388E+02   -.607E-02 -.939E-02 -.603E+01   -.714E-04 -.558E-04 -.397E-04
   0.400E+02 0.338E+02 -.325E+02   -.400E+02 -.338E+02 0.385E+02   -.250E-04 -.432E-04 -.603E+01   -.667E-04 -.571E-04 0.439E-04
   0.120E+03 0.102E+03 -.327E+02   -.120E+03 -.102E+03 0.388E+02   -.607E-02 -.939E-02 -.603E+01   -.714E-04 -.558E-04 -.397E-04
   -.400E+02 -.338E+02 -.325E+02   0.400E+02 0.338E+02 0.385E+02   0.250E-04 0.432E-04 -.603E+01   0.667E-04 0.571E-04 0.439E-04
   -.599E+03 -.507E+03 0.143E+03   0.599E+03 0.507E+03 -.180E+03   -.116E-01 -.527E-01 0.373E+02   0.417E-03 0.349E-03 0.323E-03
   -.200E+03 -.169E+03 0.141E+03   0.200E+03 0.169E+03 -.179E+03   -.450E-03 -.259E-03 0.372E+02   0.400E-03 0.356E-03 -.344E-03
   -.599E+03 -.507E+03 0.143E+03   0.599E+03 0.507E+03 -.180E+03   -.116E-01 -.527E-01 0.373E+02   0.417E-03 0.349E-03 0.323E-03
   0.200E+03 0.169E+03 0.141E+03   -.200E+03 -.169E+03 -.179E+03   0.450E-03 0.259E-03 0.372E+02   -.400E-03 -.356E-03 -.344E-03
   0.200E+03 0.169E+03 0.141E+03   -.200E+03 -.169E+03 -.179E+03   0.450E-03 0.259E-03 0.372E+02   -.400E-03 -.356E-03 -.344E-03
   0.599E+03 0.507E+03 0.143E+03   -.599E+03 -.507E+03 -.180E+03   0.116E-01 0.527E-01 0.373E+02   -.417E-03 -.349E-03 0.323E-03
   -.200E+03 -.169E+03 0.141E+03   0.200E+03 0.169E+03 -.179E+03   -.450E-03 -.259E-03 0.372E+02   0.400E-03 0.356E-03 -.344E-03
   0.599E+03 0.507E+03 0.143E+03   -.599E+03 -.507E+03 -.180E+03   0.116E-01 0.527E-01 0.373E+02   -.417E-03 -.349E-03 0.323E-03
 -----------------------------------------------------------------------------------------------
   -.419E-05 0.956E-06 -.195E+03   0.000E+00 -.227E-12 0.284E-13   0.000E+00 0.000E+00 0.195E+03   0.856E-09 0.834E-09 -.807E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001886     -0.000847     -0.020110
     28.19157      2.37830      2.18482         0.001823      0.001566     -0.000501
     36.22883      2.37830      2.18482         0.001886      0.000847     -0.020110
     34.21951      0.00000      0.06171        -0.001823     -0.001566     -0.000501
     38.23814      0.00000      0.06171         0.001886      0.000847     -0.020110
     30.20088      0.00000      0.06171         0.001823      0.001566     -0.000501
     32.21020      2.37830      2.18482        -0.001823     -0.001566     -0.000501
     24.17294      2.37830      2.18482        -0.001886     -0.000847     -0.020110
     34.21951      0.00000      1.15413        -0.000511     -0.000441      0.000599
     30.20088      0.00000      1.15413         0.000511      0.000441      0.000599
     36.22883      2.37830      3.27724        -0.001028     -0.000264      0.018160
     38.23814      0.00000      1.15413        -0.001028     -0.000264      0.018160
     24.17294      2.37830      3.27724         0.001028      0.000264      0.018160
     28.19157      2.37830      3.27724         0.000511      0.000441      0.000599
     26.18225      0.00000      1.15413         0.001028      0.000264      0.018160
     32.21020      2.37830      3.27724        -0.000511     -0.000441      0.000599
     36.22883      2.37830      1.02490         0.006811      0.006619      0.001670
     32.21020      2.37830      1.02490        -0.001718     -0.001439      0.000182
     38.23814      0.00000      3.14801         0.006811      0.006619      0.001670
     30.20088      0.00000      3.14801         0.001718      0.001439      0.000182
     28.19157      2.37830      1.02490         0.001718      0.001439      0.000182
     26.18225      0.00000      3.14801        -0.006811     -0.006619      0.001670
     34.21951      0.00000      3.14801        -0.001718     -0.001439      0.000182
     24.17294      2.37830      1.02490        -0.006811     -0.006619      0.001670
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000001      0.001396


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -161.39272608 eV

  energy  without entropy=     -161.39272608  energy(sigma->0) =     -161.39272608
 


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


    POTLOK:  cpu time      0.6351: real time      0.6397


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


 writing wavefunctions
     LOOP+:  cpu time    554.9238: real time    560.1469
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   239006. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      44715. kBytes
   fftplans  :      44432. kBytes
   grid      :      77070. kBytes
   one-center:         18. kBytes
   wavefun   :      42771. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      590.516
                            User time (sec):      547.926
                          System time (sec):       42.591
                         Elapsed time (sec):      596.555
  
                   Maximum memory used (kb):      644652.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       296051
                          Major page faults:          116
                 Voluntary context switches:         1233
