 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:25:39
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.561-  15 1.09  19 1.16
   2  0.500  0.500  0.467-  14 1.09  21 1.16
   3  0.500  0.500  0.542-  11 1.09  17 1.16
   4  0.000  0.000  0.486-   9 1.09  20 1.16
   5  0.000  0.000  0.523-  12 1.09  23 1.16
   6  0.000  0.000  0.449-  10 1.09  22 1.16
   7  0.500  0.500  0.505-  16 1.09  18 1.16
   8  0.500  0.500  0.579-  13 1.09  24 1.16
   9  0.000  0.000  0.495-   4 1.09
  10  0.000  0.000  0.458-   6 1.09
  11  0.500  0.500  0.551-   3 1.09
  12  0.000  0.000  0.533-   5 1.09
  13  0.500  0.500  0.589-   8 1.09
  14  0.500  0.500  0.477-   2 1.09
  15  0.000  0.000  0.570-   1 1.09
  16  0.500  0.500  0.514-   7 1.09
  17  0.500  0.500  0.532-   3 1.16
  18  0.500  0.500  0.494-   7 1.16
  19  0.000  0.000  0.550-   1 1.16
  20  0.000  0.000  0.476-   4 1.16
  21  0.500  0.500  0.457-   2 1.16
  22  0.000  0.000  0.438-   6 1.16
  23  0.000  0.000  0.513-   5 1.16
  24  0.500  0.500  0.569-   8 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     5.1774489413
 COS(beta)  =    -0.0114684983
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -0.5578680242,   0.0000000000, -48.6403121780)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    2173.7144

  direct lattice vectors                    reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  length of vectors
     9.395266238  4.756604528113.717529544     0.248841019  0.210234001  0.020559079

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.560541940
     0.500000000  0.500000000  0.467191710
     0.500000000  0.500000000  0.541871894
     1.000000000  0.000000000  0.485861756
     1.000000000  0.000000000  0.523201848
     1.000000000  0.000000000  0.448521664
     0.500000000  0.500000000  0.504531802
     0.500000000  0.500000000  0.579211986
     1.000000000  0.000000000  0.495468198
     1.000000000  0.000000000  0.458128106
     0.500000000  0.500000000  0.551478336
     1.000000000  0.000000000  0.532808290
     0.500000000  0.500000000  0.588818428
     0.500000000  0.500000000  0.476798152
     1.000000000  0.000000000  0.570148382
     0.500000000  0.500000000  0.514138244
     0.500000000  0.500000000  0.531671859
     0.500000000  0.500000000  0.494331767
     1.000000000  0.000000000  0.550341905
     1.000000000  0.000000000  0.475661721
     0.500000000  0.500000000  0.456991675
     1.000000000  0.000000000  0.438321629
     1.000000000  0.000000000  0.513001813
     0.500000000  0.500000000  0.569011951

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021287316  0.000000000  0.044985823     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.020559079     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.020559079

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000 -0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      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=  29413
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1120
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2240
   support grid    NGXF=   192 NGYF=   96 NGZF= 2240
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.37 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.75 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.  22.98 11.64278.17*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=  -0.202E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      90.57       611.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.544549  1.029049  4.034592  0.296534
  Thomas-Fermi vector in A             =   1.573521
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     2173.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  length of vectors
     9.395266238  4.756604528113.717529544     0.248841019  0.210234001  0.020559079


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2173.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  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
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000 -0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.56054194
   0.50000000  0.50000000  0.46719171
   0.50000000  0.50000000  0.54187189
   0.00000000  0.00000000  0.48586176
   0.00000000  0.00000000  0.52320185
   0.00000000  0.00000000  0.44852166
   0.50000000  0.50000000  0.50453180
   0.50000000  0.50000000  0.57921199
   0.00000000  0.00000000  0.49546820
   0.00000000  0.00000000  0.45812811
   0.50000000  0.50000000  0.55147834
   0.00000000  0.00000000  0.53280829
   0.50000000  0.50000000  0.58881843
   0.50000000  0.50000000  0.47679815
   0.00000000  0.00000000  0.57014838
   0.50000000  0.50000000  0.51413824
   0.50000000  0.50000000  0.53167186
   0.50000000  0.50000000  0.49433177
   0.00000000  0.00000000  0.55034191
   0.00000000  0.00000000  0.47566172
   0.50000000  0.50000000  0.45699168
   0.00000000  0.00000000  0.43832163
   0.00000000  0.00000000  0.51300181
   0.50000000  0.50000000  0.56901195
 
 position of ions in cartesian coordinates  (Angst):
 -57.61813998  0.00000000 27.26493495
 -43.32503103  2.37830226 22.72435061
 -51.00141170  2.37830226 26.35681808
 -49.94175932  0.00000000 23.63246748
 -53.77994965  0.00000000 25.44870121
 -46.10356898  0.00000000 21.81623374
 -47.16322136  2.37830226 24.54058435
 -54.83960203  2.37830226 28.17305182
 -50.92920611  0.00000000 24.09972783
 -47.09101578  0.00000000 22.28349409
 -51.98885849  2.37830226 26.82407844
 -54.76739644  0.00000000 25.91596157
 -55.82704882  2.37830226 28.64031218
 -44.31247782  2.37830226 23.19161096
 -58.60558678  0.00000000 27.73219531
 -48.15066816  2.37830226 25.00784470
 -49.95294952  2.37830226 25.86068522
 -46.11475919  2.37830226 24.04445148
 -56.56967781  0.00000000 26.76880208
 -48.89329714  0.00000000 23.13633461
 -42.27656885  2.37830226 22.22821774
 -45.05510681  0.00000000 21.32010087
 -52.73148747  0.00000000 24.95256835
 -53.79113985  2.37830226 27.67691895
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  133343
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  133304
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  133405
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  133275
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  133331
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  133311
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  133104
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  133177
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  133197

 maximum and minimum number of plane-waves per node :     33393    33258

 maximum number of plane-waves:    133405
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  278
   IXMIN=  -23   IYMIN=  -12   IZMIN= -278


 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   509507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      70532. kBytes
   fftplans  :     124653. kBytes
   grid      :     216889. kBytes
   one-center:         18. kBytes
   wavefun   :      67415. kBytes
 
     INWAV:  cpu time      3.4390: real time      3.4648
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =557
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 576495 points

 initial charge density was supplied:
 number of electron      80.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1744 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.137
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 2x 1x20

    FEWALD:  cpu time      0.0017: real time      0.0017


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




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


    POTLOK:  cpu time      1.9128: real time      1.9249
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     27.2043: real time     27.4349
 BZINTS: Fermi energy:   -6.311875;   80.000000 electrons
         Band energy:-0.106274E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9050: real time      2.9248
    MIXING:  cpu time      0.0643: real time      0.0647
    --------------------------------------------
      LOOP:  cpu time     32.0942: real time     32.3572

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1581163E+03  (-0.2251035E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3347087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464889      0.000000     -0.693186 electrons x Angstroem
 Tr[quadrupol]      -936.973403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198648 eV
 added-field ion interaction         11.938938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16062E-01    rms(broyden)= 0.16062E-01
  rms(prec ) = 0.19501E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.84877731
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.21650181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59775533
  PAW double counting   =      7194.35596636    -7210.91197178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.73805807
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11627806 eV

  energy without entropy =     -158.11627806  energy(sigma->0) =     -158.11627806


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




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


    POTLOK:  cpu time      1.9223: real time      1.9329
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     29.1687: real time     29.4017
 BZINTS: Fermi energy:   -6.222683;   80.000000 electrons
         Band energy:-0.106229E+04;  BLOECHL correction:   -0.030682
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.0228: real time      3.0404
    MIXING:  cpu time      0.0620: real time      0.0623
    --------------------------------------------
      LOOP:  cpu time     34.1869: real time     34.4485

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1580581E+00  (-0.7415034E-03)
 number of electron      80.0000001 magnetization 
 augmentation part        2.2775210 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.533808      0.000000     -0.725799 electrons x Angstroem
 Tr[quadrupol]      -937.780134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217779 eV
 added-field ion interaction         12.500639 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37278E+00    rms(broyden)= 0.37278E+00
  rms(prec ) = 0.43889E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0402
  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.39134622
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39111.39945672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.63584375
  PAW double counting   =      7196.58171517    -7213.14083631
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.29070285
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.27433616 eV

  energy without entropy =     -158.27433616  energy(sigma->0) =     -158.27433616


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




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


    POTLOK:  cpu time      1.8976: real time      1.9086
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     29.2566: real time     29.4806
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313679;   79.926534 electrons
         Band energy:-0.106220E+04;  BLOECHL correction:   -0.003322
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      2.9453: real time      2.9673
    MIXING:  cpu time      0.0634: real time      0.0641
    --------------------------------------------
      LOOP:  cpu time     34.1719: real time     34.4296

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1555752E+00  ( 0.1059446E-01)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3344091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472686      0.000000     -0.696876 electrons x Angstroem
 Tr[quadrupol]      -937.074712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200768 eV
 added-field ion interaction         12.002488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12411E-01    rms(broyden)= 0.12355E-01
  rms(prec ) = 0.15300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4458
  0.8511  0.0406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.91020638
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.36018068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60060455
  PAW double counting   =      7194.58246004    -7211.13865402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.66095183
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11876099 eV

  energy without entropy =     -158.11876099  energy(sigma->0) =     -158.11876099


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




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


    POTLOK:  cpu time      1.8952: real time      1.9063
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     27.5871: real time     27.7972
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.306713;   80.021706 electrons
         Band energy:-0.106277E+04;  BLOECHL correction:   -0.006394
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      2.9733: real time      2.9924
    MIXING:  cpu time      0.0621: real time      0.0624
    --------------------------------------------
      LOOP:  cpu time     32.5268: real time     32.7675

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.6134516E-02  (-0.3583246E-04)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.480727      0.000000     -0.700681 electrons x Angstroem
 Tr[quadrupol]      -937.181603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202966 eV
 added-field ion interaction         12.068020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17847E-01    rms(broyden)= 0.17845E-01
  rms(prec ) = 0.20800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3125
  0.8635  0.0410  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.97353996
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.45941146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60093323
  PAW double counting   =      7194.95503208    -7211.51144662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.63129729
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12489550 eV

  energy without entropy =     -158.12489550  energy(sigma->0) =     -158.12489550


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




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


    POTLOK:  cpu time      1.9056: real time      1.9169
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     31.2198: real time     31.4649
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.309259;   79.935109 electrons
         Band energy:-0.106224E+04;  BLOECHL correction:   -0.005309
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      2.9425: real time      2.9605
    MIXING:  cpu time      0.0653: real time      0.0656
    --------------------------------------------
      LOOP:  cpu time     36.1514: real time     36.4261

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.2086906E-02  (-0.3309547E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3289875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.478373      0.000000     -0.699567 electrons x Angstroem
 Tr[quadrupol]      -937.154782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202322 eV
 added-field ion interaction         12.048838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18251E-01    rms(broyden)= 0.18251E-01
  rms(prec ) = 0.20835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3782
  0.8695  0.0405  0.3013  0.3013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.95500341
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.42077633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59990077
  PAW double counting   =      7194.87497797    -7211.43122845
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.64844056
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12280860 eV

  energy without entropy =     -158.12280860  energy(sigma->0) =     -158.12280860


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




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


    POTLOK:  cpu time      1.9057: real time      1.9162
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     29.5642: real time     29.7849
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312526;   79.930743 electrons
         Band energy:-0.106222E+04;  BLOECHL correction:   -0.004187
       DOS:  cpu time      0.0043: real time      0.0045
    CHARGE:  cpu time      2.9481: real time      2.9707
    MIXING:  cpu time      0.0745: real time      0.0749
    --------------------------------------------
      LOOP:  cpu time     34.5015: real time     34.7559

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2592721E-02  (-0.1869995E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474753      0.000000     -0.697854 electrons x Angstroem
 Tr[quadrupol]      -937.110079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201332 eV
 added-field ion interaction         12.019331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19246E-01    rms(broyden)= 0.19246E-01
  rms(prec ) = 0.21784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4511
  0.7776  0.5459  0.4458  0.4458  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92648567
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38311892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59985420
  PAW double counting   =      7194.83398918    -7211.39016234
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.65501825
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12021588 eV

  energy without entropy =     -158.12021588  energy(sigma->0) =     -158.12021588


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




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


    POTLOK:  cpu time      1.9105: real time      1.9237
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     25.2136: real time     25.4160
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312476;   79.930791 electrons
         Band energy:-0.106222E+04;  BLOECHL correction:   -0.004199
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      2.9410: real time      2.9653
    MIXING:  cpu time      0.0648: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     30.1394: real time     30.3798

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3515421E-04  (-0.3167759E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474814      0.000000     -0.697883 electrons x Angstroem
 Tr[quadrupol]      -937.110872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201349 eV
 added-field ion interaction         12.019834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19230E-01    rms(broyden)= 0.19230E-01
  rms(prec ) = 0.21768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4012
  0.6222  0.7344  0.4891  0.4891  0.0405  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92697230
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38381146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59986033
  PAW double counting   =      7194.83473461    -7211.39090916
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.65485223
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12025103 eV

  energy without entropy =     -158.12025103  energy(sigma->0) =     -158.12025103


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




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


    POTLOK:  cpu time      1.9075: real time      1.9189
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     23.0786: real time     23.2426
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312413;   80.010825 electrons
         Band energy:-0.106273E+04;  BLOECHL correction:   -0.003868
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      2.9404: real time      2.9582
    MIXING:  cpu time      0.0687: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time     28.0042: real time     28.1977

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.2493524E-03  (-0.5069346E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474996      0.000000     -0.697969 electrons x Angstroem
 Tr[quadrupol]      -937.114062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201399 eV
 added-field ion interaction         12.021317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19743E-01    rms(broyden)= 0.19743E-01
  rms(prec ) = 0.22237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  0.5374  0.5374  0.6098  0.6098  0.0405  0.4320  0.1274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92840493
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38180460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59952703
  PAW double counting   =      7194.85739400    -7211.41353441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.65774322
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12000168 eV

  energy without entropy =     -158.12000168  energy(sigma->0) =     -158.12000168


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




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


    POTLOK:  cpu time      1.9085: real time      1.9197
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time     22.1010: real time     22.2566
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312423;   80.010812 electrons
         Band energy:-0.106273E+04;  BLOECHL correction:   -0.003865
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      2.9377: real time      2.9546
    MIXING:  cpu time      0.0728: real time      0.0731
    --------------------------------------------
      LOOP:  cpu time     27.0288: real time     27.2128

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.8915285E-05  (-0.2112079E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288489 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474981      0.000000     -0.697962 electrons x Angstroem
 Tr[quadrupol]      -937.113858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201395 eV
 added-field ion interaction         12.021196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19750E-01    rms(broyden)= 0.19750E-01
  rms(prec ) = 0.22244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3617
  0.6099  0.6099  0.5368  0.5368  0.4320  0.0405  0.1275  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92828831
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38163966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59952835
  PAW double counting   =      7194.85691291    -7211.41305296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.65778430
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11999276 eV

  energy without entropy =     -158.11999276  energy(sigma->0) =     -158.11999276


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




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


    POTLOK:  cpu time      1.9041: real time      1.9150
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     19.7074: real time     19.8459
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312403;   80.010833 electrons
         Band energy:-0.106273E+04;  BLOECHL correction:   -0.003870
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      2.9596: real time      2.9777
    MIXING:  cpu time      0.0701: real time      0.0705
    --------------------------------------------
      LOOP:  cpu time     24.6516: real time     24.8196

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.1614401E-04  (-0.6833381E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.475009      0.000000     -0.697975 electrons x Angstroem
 Tr[quadrupol]      -937.114231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201402 eV
 added-field ion interaction         12.021419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19747E-01    rms(broyden)= 0.19747E-01
  rms(prec ) = 0.22241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3347
  0.6020  0.6020  0.4839  0.4839  0.4262  0.1602  0.0405  0.1070  0.1070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92850355
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38191489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59952511
  PAW double counting   =      7194.85236194    -7211.40850814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.65773106
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12000891 eV

  energy without entropy =     -158.12000891  energy(sigma->0) =     -158.12000891


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




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


    POTLOK:  cpu time      1.9059: real time      1.9162
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time     22.3330: real time     22.5143
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312896;   80.010334 electrons
         Band energy:-0.106272E+04;  BLOECHL correction:   -0.003746
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      2.9386: real time      2.9564
    MIXING:  cpu time      0.0780: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time     27.2765: real time     27.4865

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.3903413E-03  (-0.4973047E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3288232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474331      0.000000     -0.697654 electrons x Angstroem
 Tr[quadrupol]      -937.105753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201217 eV
 added-field ion interaction         12.015895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19858E-01    rms(broyden)= 0.19858E-01
  rms(prec ) = 0.22356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4158
  0.7593  0.7593  0.6041  0.6041  0.0405  0.2891  0.2891  0.3609  0.2998  0.1525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92316514
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.37708338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59964855
  PAW double counting   =      7194.74298281    -7211.29928103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.65680525
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11961857 eV

  energy without entropy =     -158.11961857  energy(sigma->0) =     -158.11961857


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




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


    POTLOK:  cpu time      1.9131: real time      1.9261
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     27.3997: real time     27.6126
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313942;   79.927213 electrons
         Band energy:-0.106219E+04;  BLOECHL correction:   -0.003475
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9481: real time      2.9658
    MIXING:  cpu time      0.0750: real time      0.0755
    --------------------------------------------
      LOOP:  cpu time     32.3446: real time     32.5889

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.4300349E-03  (-0.7695080E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3342847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472864      0.000000     -0.696960 electrons x Angstroem
 Tr[quadrupol]      -937.087259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200817 eV
 added-field ion interaction         12.003936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12523E-01    rms(broyden)= 0.12523E-01
  rms(prec ) = 0.15373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4683
  0.7985  0.7177  0.7177  0.7625  0.7625  0.0405  0.3445  0.3445  0.2575  0.2575
  0.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.91160661
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.36724958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59990427
  PAW double counting   =      7194.30446358    -7210.86140365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.65426435
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11918853 eV

  energy without entropy =     -158.11918853  energy(sigma->0) =     -158.11918853


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




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


    POTLOK:  cpu time      1.9118: real time      1.9224
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     29.3408: real time     29.5506
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.315978;   80.001130 electrons
         Band energy:-0.106263E+04;  BLOECHL correction:   -0.001254
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9372: real time      2.9541
    MIXING:  cpu time      0.0827: real time      0.0832
    --------------------------------------------
      LOOP:  cpu time     34.2816: real time     34.5193

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.2021348E-02  (-0.4762086E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3345078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.469445      0.000000     -0.695342 electrons x Angstroem
 Tr[quadrupol]      -937.053487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199885 eV
 added-field ion interaction         11.976074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15131E-01    rms(broyden)= 0.15131E-01
  rms(prec ) = 0.18536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5049
  0.9037  0.8175  0.8175  0.8277  0.8277  0.5971  0.0405  0.3541  0.2654  0.2654
  0.1459  0.1968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.88467493
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.36934456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60120370
  PAW double counting   =      7192.73283151    -7209.29181802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.62246933
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11716718 eV

  energy without entropy =     -158.11716718  energy(sigma->0) =     -158.11716718


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




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


    POTLOK:  cpu time      1.9232: real time      1.9340
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     25.7283: real time     25.9161
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.314846;   80.002581 electrons
         Band energy:-0.106261E+04;  BLOECHL correction:   -0.001886
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      2.9427: real time      2.9645
    MIXING:  cpu time      0.0819: real time      0.0824
    --------------------------------------------
      LOOP:  cpu time     30.6843: real time     30.9053

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.5630567E-03  (-0.1494038E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343746 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.470467      0.000000     -0.695826 electrons x Angstroem
 Tr[quadrupol]      -937.075019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200164 eV
 added-field ion interaction         11.984407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14862E-01    rms(broyden)= 0.14862E-01
  rms(prec ) = 0.18074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4667
  0.9022  0.8162  0.8162  0.8277  0.8277  0.6001  0.3508  0.0405  0.2654  0.2654
  0.1997  0.1460  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.89272975
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.40386172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60174824
  PAW double counting   =      7191.54267553    -7208.10333503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59544161
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11773024 eV

  energy without entropy =     -158.11773024  energy(sigma->0) =     -158.11773024


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




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


    POTLOK:  cpu time      1.9149: real time      1.9280
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     21.6137: real time     21.7867
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.315359;   80.001623 electrons
         Band energy:-0.106261E+04;  BLOECHL correction:   -0.001500
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.9427: real time      2.9599
    MIXING:  cpu time      0.0834: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time     26.5638: real time     26.7676

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.3405860E-03  (-0.1169809E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3344389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.469798      0.000000     -0.695509 electrons x Angstroem
 Tr[quadrupol]      -937.063374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199981 eV
 added-field ion interaction         11.978948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15191E-01    rms(broyden)= 0.15191E-01
  rms(prec ) = 0.18505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5723
  1.0340  0.9480  0.9480  0.8515  0.8515  0.7755  0.7755  0.5727  0.0405  0.2684
  0.2684  0.2659  0.2659  0.1471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.88745353
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.39257230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60178693
  PAW double counting   =      7191.81494765    -7208.37521811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.60154194
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11738965 eV

  energy without entropy =     -158.11738965  energy(sigma->0) =     -158.11738965


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




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


    POTLOK:  cpu time      1.9164: real time      1.9270
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     27.9050: real time     28.1086
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312236;   80.011628 electrons
         Band energy:-0.106265E+04;  BLOECHL correction:   -0.003945
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9518: real time      2.9696
    MIXING:  cpu time      0.0916: real time      0.0921
    --------------------------------------------
      LOOP:  cpu time     32.8738: real time     33.1063

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2245644E-02  (-0.2170809E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3286012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474154      0.000000     -0.697570 electrons x Angstroem
 Tr[quadrupol]      -937.138959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201169 eV
 added-field ion interaction         12.014449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19459E-01    rms(broyden)= 0.19459E-01
  rms(prec ) = 0.21948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5374
  1.0293  0.9633  0.9633  0.8514  0.8514  0.7609  0.7609  0.5713  0.0405  0.2684
  0.2684  0.2649  0.2649  0.1472  0.0544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92176747
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.45540414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60099976
  PAW double counting   =      7190.24012881    -7206.80259941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.57228237
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11963530 eV

  energy without entropy =     -158.11963530  energy(sigma->0) =     -158.11963530


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




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


    POTLOK:  cpu time      1.9182: real time      1.9290
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     29.8711: real time     30.0837
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.311890;   79.931802 electrons
         Band energy:-0.106215E+04;  BLOECHL correction:   -0.004375
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9499: real time      2.9676
    MIXING:  cpu time      0.0931: real time      0.0938
    --------------------------------------------
      LOOP:  cpu time     34.8413: real time     35.0833

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.7910205E-03  (-0.1418645E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3286691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474962      0.000000     -0.697953 electrons x Angstroem
 Tr[quadrupol]      -937.149972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201389 eV
 added-field ion interaction         12.021038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19330E-01    rms(broyden)= 0.19330E-01
  rms(prec ) = 0.21829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  1.1967  1.1967  0.9736  0.8195  0.8195  0.5669  0.6887  0.6887  0.5129  0.0405
  0.2681  0.2681  0.3031  0.2517  0.2517  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92813541
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.45347401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60038939
  PAW double counting   =      7190.51865694    -7207.08077250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.58111613
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12042632 eV

  energy without entropy =     -158.12042632  energy(sigma->0) =     -158.12042632


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




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


    POTLOK:  cpu time      1.9150: real time      1.9263
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     22.8495: real time     23.0085
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312088;   79.931575 electrons
         Band energy:-0.106215E+04;  BLOECHL correction:   -0.004317
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      2.9505: real time      2.9687
    MIXING:  cpu time      0.0984: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     27.8225: real time     28.0119

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1992716E-03  (-0.1198895E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3286489 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474616      0.000000     -0.697789 electrons x Angstroem
 Tr[quadrupol]      -937.143419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201295 eV
 added-field ion interaction         12.018217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19299E-01    rms(broyden)= 0.19299E-01
  rms(prec ) = 0.21807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5347
  1.1867  1.1867  0.9551  0.8207  0.8207  0.6431  0.6883  0.6883  0.5177  0.0405
  0.2681  0.2681  0.2543  0.2543  0.2334  0.1472  0.1176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.92540904
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.44978770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60057557
  PAW double counting   =      7190.62652798    -7207.18847766
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.58222887
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.12022705 eV

  energy without entropy =     -158.12022705  energy(sigma->0) =     -158.12022705


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




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


    POTLOK:  cpu time      1.9195: real time      1.9301
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     27.6404: real time     27.8394
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312911;   80.008390 electrons
         Band energy:-0.106264E+04;  BLOECHL correction:   -0.003365
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9467: real time      2.9701
    MIXING:  cpu time      0.1014: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time     32.6170: real time     32.8509

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1159668E-02  (-0.6801266E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3340178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.473093      0.000000     -0.697068 electrons x Angstroem
 Tr[quadrupol]      -937.113464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200879 eV
 added-field ion interaction         12.005805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12759E-01    rms(broyden)= 0.12759E-01
  rms(prec ) = 0.15373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  1.5173  1.5173  1.1308  1.1308  0.8041  0.8041  0.8488  0.8488  0.5189  0.5189
  0.5421  0.5421  0.0405  0.2679  0.2679  0.2565  0.2565  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.91341296
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.42926730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60120795
  PAW double counting   =      7191.15145609    -7207.71254082
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59109085
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11906738 eV

  energy without entropy =     -158.11906738  energy(sigma->0) =     -158.11906738


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




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


    POTLOK:  cpu time      1.9175: real time      1.9292
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     24.9021: real time     25.0786
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313667;   79.926448 electrons
         Band energy:-0.106213E+04;  BLOECHL correction:   -0.003314
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9416: real time      2.9610
    MIXING:  cpu time      0.1061: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     29.8762: real time     30.0844

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1329160E-04  (-0.3112523E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3341322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472412      0.000000     -0.696746 electrons x Angstroem
 Tr[quadrupol]      -937.105575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200693 eV
 added-field ion interaction         12.000252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13342E-01    rms(broyden)= 0.13342E-01
  rms(prec ) = 0.16181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7131
  1.7215  1.7215  1.2825  1.2825  0.8219  0.8219  0.9429  0.9429  0.5734  0.5734
  0.6001  0.5139  0.5139  0.0405  0.2679  0.2679  0.2566  0.2566  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.90804576
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.41648541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60092206
  PAW double counting   =      7191.21193617    -7207.77270063
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59852663
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11905409 eV

  energy without entropy =     -158.11905409  energy(sigma->0) =     -158.11905409


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




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


    POTLOK:  cpu time      1.9175: real time      1.9280
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     21.6241: real time     21.7975
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313821;   79.926083 electrons
         Band energy:-0.106213E+04;  BLOECHL correction:   -0.003231
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.9374: real time      2.9559
    MIXING:  cpu time      0.1126: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time     26.6005: real time     26.8035

 eigenvalue-minimisations  :   824
 total energy-change (2. order) : 0.7718456E-04  (-0.2765658E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3341672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472274      0.000000     -0.696681 electrons x Angstroem
 Tr[quadrupol]      -937.103575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200656 eV
 added-field ion interaction         11.999130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13465E-01    rms(broyden)= 0.13465E-01
  rms(prec ) = 0.16343E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  1.7576  1.7576  1.2906  1.2906  0.8245  0.8245  0.9050  0.9050  0.6141  0.6141
  0.6084  0.0405  0.2679  0.2679  0.4195  0.4195  0.2567  0.2567  0.1472  0.3283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.90696065
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.41341621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60084433
  PAW double counting   =      7191.27739271    -7207.83808966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.60042331
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11897690 eV

  energy without entropy =     -158.11897690  energy(sigma->0) =     -158.11897690


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




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


    POTLOK:  cpu time      1.9231: real time      1.9343
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     22.1037: real time     22.2651
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312537;   79.930647 electrons
         Band energy:-0.106215E+04;  BLOECHL correction:   -0.004136
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      2.9406: real time      2.9605
    MIXING:  cpu time      0.1138: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time     27.0899: real time     27.2832

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.8572445E-03  (-0.1473646E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3338513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.473872      0.000000     -0.697437 electrons x Angstroem
 Tr[quadrupol]      -937.128690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201092 eV
 added-field ion interaction         12.012151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11788E-01    rms(broyden)= 0.11788E-01
  rms(prec ) = 0.14207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8230
  2.6716  2.6716  1.3945  1.3945  0.8288  0.8288  0.9787  0.9787  0.7648  0.7648
  0.6018  0.6018  0.5265  0.5265  0.5136  0.0405  0.2679  0.2679  0.2566  0.2566
  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.91954644
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.43536140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60086959
  PAW double counting   =      7191.05081734    -7207.61148517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59197553
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11983415 eV

  energy without entropy =     -158.11983415  energy(sigma->0) =     -158.11983415


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




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


    POTLOK:  cpu time      1.9244: real time      1.9383
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     27.9012: real time     28.1111
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313351;   80.006182 electrons
         Band energy:-0.106266E+04;  BLOECHL correction:   -0.002898
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      2.9429: real time      2.9617
    MIXING:  cpu time      0.1192: real time      0.1198
    --------------------------------------------
      LOOP:  cpu time     32.8965: real time     33.1395

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1158102E-02  (-0.6441578E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3341638 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472233      0.000000     -0.696661 electrons x Angstroem
 Tr[quadrupol]      -937.090010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200645 eV
 added-field ion interaction         11.998795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12814E-01    rms(broyden)= 0.12814E-01
  rms(prec ) = 0.15793E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.5600  2.5600  1.3973  1.3973  0.8282  0.8282  0.9678  0.9678  0.7768  0.7768
  0.5330  0.5330  0.5654  0.5654  0.5321  0.0405  0.2679  0.2679  0.1472  0.2566
  0.2566  0.3624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.90663744
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.39625471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60162979
  PAW double counting   =      7193.12455222    -7209.68117364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.62182174
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11867604 eV

  energy without entropy =     -158.11867604  energy(sigma->0) =     -158.11867604


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




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


    POTLOK:  cpu time      1.9205: real time      1.9317
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     28.6391: real time     28.8386
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.312137;   80.005404 electrons
         Band energy:-0.106262E+04;  BLOECHL correction:   -0.002713
       DOS:  cpu time      0.0044: real time      0.0045
    CHARGE:  cpu time      2.9380: real time      2.9585
    MIXING:  cpu time      0.1246: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time     33.6310: real time     33.8630

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1009263E-03  (-0.9492382E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3340494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471568      0.000000     -0.696347 electrons x Angstroem
 Tr[quadrupol]      -937.078882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200463 eV
 added-field ion interaction         11.993377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13521E-01    rms(broyden)= 0.13521E-01
  rms(prec ) = 0.16512E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.6483  2.6483  1.4019  1.4019  1.0005  1.0005  0.8282  0.8282  0.7484  0.7484
  0.5568  0.5568  0.5305  0.5020  0.5020  0.5119  0.5119  0.0405  0.2679  0.2679
  0.2566  0.2566  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.90140019
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.42622362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60416935
  PAW double counting   =      7192.63783342    -7209.19437271
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.58913633
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11857512 eV

  energy without entropy =     -158.11857512  energy(sigma->0) =     -158.11857512


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




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


    POTLOK:  cpu time      1.9157: real time      1.9264
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.3323: real time     29.5610
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313215;   80.001613 electrons
         Band energy:-0.106260E+04;  BLOECHL correction:   -0.001495
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.9342: real time      2.9555
    MIXING:  cpu time      0.1288: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     34.3209: real time     34.5827

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1044450E-02  (-0.3477622E-05)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3342657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.469308      0.000000     -0.695278 electrons x Angstroem
 Tr[quadrupol]      -937.045148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199848 eV
 added-field ion interaction         11.974961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15153E-01    rms(broyden)= 0.15153E-01
  rms(prec ) = 0.18496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.6579  2.6579  1.4031  1.4031  0.9780  0.9780  0.8298  0.8298  0.7615  0.7615
  0.5290  0.5290  0.5220  0.5220  0.5598  0.5598  0.5290  0.0405  0.2679  0.2679
  0.2566  0.2566  0.1472  0.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.88359994
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.41042061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60504448
  PAW double counting   =      7192.64570974    -7209.20201520
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.58720361
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11753067 eV

  energy without entropy =     -158.11753067  energy(sigma->0) =     -158.11753067


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




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


    POTLOK:  cpu time      1.9070: real time      1.9199
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     24.5042: real time     24.7052
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313308;   80.001163 electrons
         Band energy:-0.106259E+04;  BLOECHL correction:   -0.001272
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      2.9575: real time      2.9757
    MIXING:  cpu time      0.1351: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time     29.5125: real time     29.7457

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.1821268E-03  (-0.3622690E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3342832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468876      0.000000     -0.695073 electrons x Angstroem
 Tr[quadrupol]      -937.037053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199731 eV
 added-field ion interaction         11.971440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15445E-01    rms(broyden)= 0.15445E-01
  rms(prec ) = 0.18813E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.6671  2.6671  1.4055  1.4055  0.8334  0.8334  0.9658  0.9658  0.6996  0.6996
  0.7652  0.7652  0.0405  0.5252  0.5252  0.5549  0.5549  0.5229  0.2679  0.2679
  0.1472  0.2566  0.2566  0.3971  0.3971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.88019639
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.40799105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60537061
  PAW double counting   =      7192.71814999    -7209.27429050
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.58653856
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11734854 eV

  energy without entropy =     -158.11734854  energy(sigma->0) =     -158.11734854


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




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


    POTLOK:  cpu time      1.9047: real time      1.9145
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time     23.3257: real time     23.4894
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313801;   79.920374 electrons
         Band energy:-0.106208E+04;  BLOECHL correction:   -0.001091
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      2.9360: real time      2.9526
    MIXING:  cpu time      0.1401: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time     28.3156: real time     28.5065

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1007784E-03  (-0.2006409E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3342920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467883      0.000000     -0.694603 electrons x Angstroem
 Tr[quadrupol]      -937.020188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199461 eV
 added-field ion interaction         11.963345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15798E-01    rms(broyden)= 0.15798E-01
  rms(prec ) = 0.19242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.7237  2.7237  1.3982  1.3982  0.8120  0.8265  0.8265  0.9604  0.9604  0.6572
  0.6572  0.7319  0.7319  0.5933  0.5933  0.5223  0.5223  0.5423  0.4878  0.4878
  0.0405  0.2679  0.2679  0.2566  0.2566  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.87237152
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.39927282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60569886
  PAW double counting   =      7192.74692855    -7209.30310786
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.58762060
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11724776 eV

  energy without entropy =     -158.11724776  energy(sigma->0) =     -158.11724776


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




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


    POTLOK:  cpu time      1.9131: real time      1.9234
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time     25.9695: real time     26.1530
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313935;   80.000831 electrons
         Band energy:-0.106260E+04;  BLOECHL correction:   -0.001076
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      2.9634: real time      2.9821
    MIXING:  cpu time      0.1461: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time     31.0011: real time     31.2146

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.8889299E-04  (-0.5243842E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343264 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468620      0.000000     -0.694952 electrons x Angstroem
 Tr[quadrupol]      -937.035375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199661 eV
 added-field ion interaction         11.969350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15456E-01    rms(broyden)= 0.15456E-01
  rms(prec ) = 0.18877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.6570  2.6570  1.4077  1.4077  0.8553  0.8553  0.9763  0.9763  0.8272  0.8272
  0.7820  0.7820  0.6741  0.6741  0.6175  0.6175  0.5201  0.5201  0.5537  0.4930
  0.4930  0.0405  0.2679  0.2679  0.2566  0.2566  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.87817603
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.39804918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60485936
  PAW double counting   =      7192.82003420    -7209.37614797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59378589
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11715887 eV

  energy without entropy =     -158.11715887  energy(sigma->0) =     -158.11715887


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




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


    POTLOK:  cpu time      1.9112: real time      1.9217
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     22.5855: real time     22.7506
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.313898;   79.920709 electrons
         Band energy:-0.106209E+04;  BLOECHL correction:   -0.001361
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9437: real time      2.9605
    MIXING:  cpu time      0.1508: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time     27.6002: real time     27.7934

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3043437E-03  (-0.7919667E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468447      0.000000     -0.694870 electrons x Angstroem
 Tr[quadrupol]      -937.032522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199614 eV
 added-field ion interaction         11.967936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15569E-01    rms(broyden)= 0.15569E-01
  rms(prec ) = 0.18996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.6536  2.6536  1.4033  1.4033  0.9129  0.9129  1.0953  1.0953  0.8248  0.8248
  0.7566  0.7566  0.7698  0.7698  0.5950  0.5950  0.5166  0.5166  0.5492  0.4937
  0.4937  0.0405  0.2679  0.2679  0.2566  0.2566  0.1472  0.2407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.87680940
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.39919782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60504285
  PAW double counting   =      7192.76415677    -7209.32032426
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59170473
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11746321 eV

  energy without entropy =     -158.11746321  energy(sigma->0) =     -158.11746321


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




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


    POTLOK:  cpu time      1.9047: real time      1.9148
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     23.2561: real time     23.4321
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.314437;   79.920151 electrons
         Band energy:-0.106209E+04;  BLOECHL correction:   -0.000827
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      2.9444: real time      2.9627
    MIXING:  cpu time      0.1593: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time     28.2730: real time     28.4787

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4536378E-03  (-0.1561148E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467497      0.000000     -0.694420 electrons x Angstroem
 Tr[quadrupol]      -937.014921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199356 eV
 added-field ion interaction         11.960196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15830E-01    rms(broyden)= 0.15830E-01
  rms(prec ) = 0.19307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8362
  2.6513  2.6513  1.3602  1.3602  1.2873  1.2873  1.3228  1.3228  0.8244  0.8244
  0.8437  0.8437  0.8073  0.8073  0.6315  0.6315  0.0405  0.5305  0.5305  0.5474
  0.5023  0.5023  0.4710  0.4710  0.2679  0.2679  0.1472  0.2566  0.2566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.86932660
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38668366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60527631
  PAW double counting   =      7192.95625163    -7209.51212560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59680945
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11700958 eV

  energy without entropy =     -158.11700958  energy(sigma->0) =     -158.11700958


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




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


    POTLOK:  cpu time      1.9068: real time      1.9168
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     21.6243: real time     21.7750
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.314465;   80.000130 electrons
         Band energy:-0.106260E+04;  BLOECHL correction:   -0.000428
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      2.9456: real time      2.9629
    MIXING:  cpu time      0.1673: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time     26.6530: real time     26.8320

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.3941870E-03  (-0.3033627E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467438      0.000000     -0.694392 electrons x Angstroem
 Tr[quadrupol]      -937.013821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199340 eV
 added-field ion interaction         11.959713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15804E-01    rms(broyden)= 0.15804E-01
  rms(prec ) = 0.19285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.6828  2.6828  1.3863  1.3863  1.2611  1.2611  1.3309  1.3309  0.8244  0.8244
  0.8391  0.8391  0.7997  0.7997  0.6298  0.6298  0.5258  0.5258  0.5429  0.5000
  0.5000  0.4778  0.4778  0.0405  0.2679  0.2679  0.2566  0.2566  0.1472  0.0225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.86886007
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38603964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60528969
  PAW double counting   =      7192.95298008    -7209.50886270
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59659747
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11661539 eV

  energy without entropy =     -158.11661539  energy(sigma->0) =     -158.11661539


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




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


    POTLOK:  cpu time      1.9047: real time      1.9155
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     22.5881: real time     22.7507
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.314664;   79.920013 electrons
         Band energy:-0.106209E+04;  BLOECHL correction:   -0.000504
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      2.9368: real time      2.9548
    MIXING:  cpu time      0.1705: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time     27.6088: real time     27.8013

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1257836E-03  (-0.1006180E-06)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466902      0.000000     -0.694139 electrons x Angstroem
 Tr[quadrupol]      -937.005936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199194 eV
 added-field ion interaction         11.955348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15878E-01    rms(broyden)= 0.15878E-01
  rms(prec ) = 0.19373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.6893  2.6893  1.3967  1.3967  1.2945  1.2945  1.3319  1.3319  0.8244  0.8244
  0.8391  0.8391  0.8000  0.8000  0.6309  0.6309  0.5299  0.5299  0.5435  0.5025
  0.5025  0.4810  0.4810  0.0405  0.2679  0.2679  0.2566  0.2566  0.1472  0.0973
  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.86464033
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38374046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60544928
  PAW double counting   =      7192.86039918    -7209.41645566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59478843
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11674117 eV

  energy without entropy =     -158.11674117  energy(sigma->0) =     -158.11674117


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




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


    POTLOK:  cpu time      1.9169: real time      1.9283
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     20.9030: real time     21.0485
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.314697;   80.000012 electrons
         Band energy:-0.106259E+04;  BLOECHL correction:   -0.000132
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      2.9440: real time      2.9610
    MIXING:  cpu time      0.1776: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time     25.9504: real time     26.1252

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3718790E-03  (-0.2934484E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466897      0.000000     -0.694136 electrons x Angstroem
 Tr[quadrupol]      -937.005812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199193 eV
 added-field ion interaction         11.955306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15865E-01    rms(broyden)= 0.15865E-01
  rms(prec ) = 0.19358E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.6825  2.6825  1.4007  1.4007  1.3399  1.3399  1.3163  1.3163  0.8244  0.8244
  0.8412  0.8412  0.7988  0.7988  0.6289  0.6289  0.1761  0.5220  0.5220  0.0405
  0.5475  0.4972  0.4972  0.4554  0.4554  0.2679  0.2679  0.2566  0.2566  0.1472
  0.2491  0.2491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.86459992
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38348865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60546868
  PAW double counting   =      7192.87014100    -7209.42617964
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59466520
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11636929 eV

  energy without entropy =     -158.11636929  energy(sigma->0) =     -158.11636929


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




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


    POTLOK:  cpu time      1.9074: real time      1.9180
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     19.6975: real time     19.8445
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -6.314657;   80.000016 electrons
         Band energy:-0.106259E+04;  BLOECHL correction:   -0.000152
       DOS:  cpu time      0.0052: real time      0.0053
    CHARGE:  cpu time      2.9493: real time      2.9667
    MIXING:  cpu time      0.1871: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time     24.7509: real time     24.9270

 eigenvalue-minimisations  :   712
 total energy-change (2. order) :-0.1773083E-04  (-0.5203719E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466929      0.000000     -0.694152 electrons x Angstroem
 Tr[quadrupol]      -937.005991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199202 eV
 added-field ion interaction         11.955571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15876E-01    rms(broyden)= 0.15876E-01
  rms(prec ) = 0.19366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.6809  2.6809  1.4013  1.4013  1.3476  1.3476  1.3155  1.3155  0.8244  0.8244
  0.8408  0.8408  0.7992  0.7992  0.6297  0.6297  0.5217  0.5217  0.5473  0.4978
  0.4978  0.4588  0.4588  0.1876  0.0405  0.2679  0.2679  0.2566  0.2566  0.1472
  0.2446  0.2446  0.0750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.86485669
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.38390115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60549392
  PAW double counting   =      7192.86925240    -7209.42527684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59456662
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11638703 eV

  energy without entropy =     -158.11638703  energy(sigma->0) =     -158.11638703


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




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


    POTLOK:  cpu time      1.9055: real time      1.9164
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     20.8776: real time     21.0504
 BZINTS: Fermi energy:   -6.314607;   80.000000 electrons
         Band energy:-0.106260E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      2.8949: real time      2.9138
    MIXING:  cpu time      0.1933: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time     25.8782: real time     26.0822

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.1107483E-03  (-0.2287383E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466423      0.000000     -0.693912 electrons x Angstroem
 Tr[quadrupol]      -936.996699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199064 eV
 added-field ion interaction         11.951445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15905E-01    rms(broyden)= 0.15905E-01
  rms(prec ) = 0.19395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.7074  2.7074  1.8171  1.8171  1.4157  1.4157  1.3402  1.3402  0.8245  0.8245
  0.8308  0.8308  0.5991  0.5991  0.8016  0.8016  0.2382  0.0405  0.5802  0.5802
  0.6093  0.6093  0.5148  0.5148  0.2679  0.2679  0.5676  0.1472  0.2566  0.2566
  0.5152  0.4581  0.4581  0.3522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.86086771
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.37826296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60558927
  PAW double counting   =      7192.83617967    -7209.39226157
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59614298
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11627628 eV

  energy without entropy =     -158.11627628  energy(sigma->0) =     -158.11627628


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




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


    POTLOK:  cpu time      1.9048: real time      1.9160
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     20.6926: real time     20.8351
 BZINTS: Fermi energy:   -6.311950;   80.000000 electrons
         Band energy:-0.106260E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      2.9047: real time      2.9219
    MIXING:  cpu time      0.1985: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time     25.7074: real time     25.8792

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.3223848E-04  (-0.1829219E-07)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465976      0.000000     -0.693701 electrons x Angstroem
 Tr[quadrupol]      -936.988054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198943 eV
 added-field ion interaction         11.947803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15891E-01    rms(broyden)= 0.15891E-01
  rms(prec ) = 0.19385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8843
  2.7218  2.7218  2.6644  2.6644  1.4193  1.4193  1.3920  1.3920  0.8246  0.8246
  0.7098  0.7098  0.8267  0.8267  0.8339  0.8339  0.7193  0.7193  0.5120  0.5120
  0.6210  0.6210  0.5324  0.5437  0.5437  0.5203  0.5203  0.2396  0.0405  0.2679
  0.2679  0.2566  0.2566  0.1472  0.3234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.85734674
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.37210901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60554749
  PAW double counting   =      7192.76768976    -7209.32388751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59865058
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11630852 eV

  energy without entropy =     -158.11630852  energy(sigma->0) =     -158.11630852


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




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


    POTLOK:  cpu time      1.9019: real time      1.9135
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     20.4121: real time     20.5714
 BZINTS: Fermi energy:   -6.311939;   80.000000 electrons
         Band energy:-0.106260E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time     22.3207: real time     22.4917

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.4108442E-06  (-0.5242646E-08)
 number of electron      80.0000001 magnetization 
 augmentation part        2.3343578 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465973      0.000000     -0.693699 electrons x Angstroem
 Tr[quadrupol]      -936.988019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198942 eV
 added-field ion interaction         11.947780 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.85732471
  Ewald energy   TEWEN  =     36328.42762913
  -Hartree energ DENC   =    -39110.37212225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60555252
  PAW double counting   =      7192.76884532    -7209.32504109
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1062.59862271
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11630893 eV

  energy without entropy =     -158.11630893  energy(sigma->0) =     -158.11630893


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.2058       2 -58.0259       3 -61.9384       4 -59.2946       5 -60.9257
       6 -57.7870       7 -60.2582       8 -63.4526       9 -43.2984      10 -41.9716
      11 -45.8924      12 -45.0418      13 -47.8058      14 -42.2785      15 -47.4583
      16 -44.3308      17 -75.5447      18 -73.8370      19 -76.6849      20 -72.8536
      21 -71.5788      22 -71.4196      23 -74.4971      24 -76.9212
 
 
 
 E-fermi :  -6.3119     XC(G=0):  -1.5053     alpha+bet : -0.6434

 Fermi energy:        -6.3119390686

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0129      2.00000
      2     -25.7961      2.00000
      3     -24.6742      2.00000
      4     -23.6263      2.00000
      5     -22.9772      2.00000
      6     -21.9738      2.00000
      7     -20.7375      2.00000
      8     -20.5292      2.00000
      9     -17.9315      2.00000
     10     -17.6140      2.00000
     11     -16.3652      2.00000
     12     -15.5112      2.00000
     13     -14.8066      2.00000
     14     -13.7903      2.00000
     15     -12.7278      2.00000
     16     -12.3946      2.00000
     17     -12.3337      2.00000
     18     -12.0930      2.00000
     19     -12.0494      2.00000
     20     -11.8362      2.00000
     21     -11.7154      2.00000
     22     -11.6718      2.00000
     23     -10.8801      2.00000
     24     -10.6422      2.00000
     25     -10.6193      2.00000
     26      -9.8577      2.00000
     27      -9.5979      2.00000
     28      -9.5847      2.00000
     29      -9.0974      2.00000
     30      -8.9382      2.00000
     31      -8.9208      2.00000
     32      -8.2506      2.00000
     33      -7.9716      2.00000
     34      -7.8950      2.00000
     35      -6.8756      2.00000
     36      -6.7465      2.00000
     37      -6.7331      2.00000
     38      -6.4607      2.00000
     39      -6.3686      2.00000
     40      -6.3592      2.00000
     41      -6.3117      0.00000
     42      -5.1460      0.00000
     43      -4.6783      0.00000
     44      -4.6078      0.00000
     45      -4.6077      0.00000
     46      -4.3721      0.00000
     47      -4.1920      0.00000
     48      -3.9371      0.00000
     49      -3.9333      0.00000
     50      -3.5914      0.00000
     51      -3.5865      0.00000
     52      -3.4419      0.00000
     53      -3.4416      0.00000
     54      -3.2799      0.00000
     55      -2.8687      0.00000
     56      -2.7208      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.0129      2.00000
      2     -25.7962      2.00000
      3     -24.6742      2.00000
      4     -23.6263      2.00000
      5     -22.9772      2.00000
      6     -21.9738      2.00000
      7     -20.7375      2.00000
      8     -20.5291      2.00000
      9     -17.9315      2.00000
     10     -17.6140      2.00000
     11     -16.3652      2.00000
     12     -15.5110      2.00000
     13     -14.8070      2.00000
     14     -13.7908      2.00000
     15     -12.7285      2.00000
     16     -12.3968      2.00000
     17     -12.3278      2.00000
     18     -12.0980      2.00000
     19     -12.0473      2.00000
     20     -11.8346      2.00000
     21     -11.7128      2.00000
     22     -11.6752      2.00000
     23     -10.8810      2.00000
     24     -10.6409      2.00000
     25     -10.6185      2.00000
     26      -9.8579      2.00000
     27      -9.5981      2.00000
     28      -9.5856      2.00000
     29      -9.0993      2.00000
     30      -8.9362      2.00000
     31      -8.9204      2.00000
     32      -8.2522      2.00000
     33      -7.9696      2.00000
     34      -7.8946      2.00000
     35      -6.8728      2.00000
     36      -6.7484      2.00000
     37      -6.7343      2.00000
     38      -6.4603      2.00000
     39      -6.3667      2.00000
     40      -6.3611      2.00000
     41      -6.2435      0.00000
     42      -5.2211      0.00000
     43      -5.0778      0.00000
     44      -4.6731      0.00000
     45      -4.3231      0.00000
     46      -4.1887      0.00000
     47      -4.0550      0.00000
     48      -3.9484      0.00000
     49      -3.9198      0.00000
     50      -3.8579      0.00000
     51      -3.5800      0.00000
     52      -3.5563      0.00000
     53      -3.3612      0.00000
     54      -3.2529      0.00000
     55      -2.8630      0.00000
     56      -2.6921      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0128      2.00000
      2     -25.7963      2.00000
      3     -24.6742      2.00000
      4     -23.6264      2.00000
      5     -22.9772      2.00000
      6     -21.9738      2.00000
      7     -20.7377      2.00000
      8     -20.5290      2.00000
      9     -17.9315      2.00000
     10     -17.6140      2.00000
     11     -16.3652      2.00000
     12     -15.5107      2.00000
     13     -14.8076      2.00000
     14     -13.7917      2.00000
     15     -12.7295      2.00000
     16     -12.4001      2.00000
     17     -12.3180      2.00000
     18     -12.1066      2.00000
     19     -12.0438      2.00000
     20     -11.8321      2.00000
     21     -11.7084      2.00000
     22     -11.6808      2.00000
     23     -10.8824      2.00000
     24     -10.6387      2.00000
     25     -10.6174      2.00000
     26      -9.8582      2.00000
     27      -9.5983      2.00000
     28      -9.5871      2.00000
     29      -9.1024      2.00000
     30      -8.9329      2.00000
     31      -8.9197      2.00000
     32      -8.2550      2.00000
     33      -7.9663      2.00000
     34      -7.8939      2.00000
     35      -6.8679      2.00000
     36      -6.7518      2.00000
     37      -6.7361      2.00000
     38      -6.4597      2.00000
     39      -6.3641      2.00000
     40      -6.3636      2.00000
     41      -6.0391      0.00000
     42      -5.6983      0.00000
     43      -4.8736      0.00000
     44      -4.6719      0.00000
     45      -4.5319      0.00000
     46      -4.2123      0.00000
     47      -4.1182      0.00000
     48      -3.9657      0.00000
     49      -3.9031      0.00000
     50      -3.7689      0.00000
     51      -3.5704      0.00000
     52      -3.5099      0.00000
     53      -3.2917      0.00000
     54      -3.0437      0.00000
     55      -2.9719      0.00000
     56      -2.7107      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0096      2.00000
      2     -25.7958      2.00000
      3     -24.6723      2.00000
      4     -23.6245      2.00000
      5     -22.9756      2.00000
      6     -21.9725      2.00000
      7     -20.7347      2.00000
      8     -20.5294      2.00000
      9     -17.9285      2.00000
     10     -17.6109      2.00000
     11     -16.3616      2.00000
     12     -15.5096      2.00000
     13     -14.8060      2.00000
     14     -13.7898      2.00000
     15     -12.7279      2.00000
     16     -12.3951      2.00000
     17     -12.3245      2.00000
     18     -12.1358      2.00000
     19     -12.0952      2.00000
     20     -11.8357      2.00000
     21     -11.7183      2.00000
     22     -11.6829      2.00000
     23     -10.8740      2.00000
     24     -10.6745      2.00000
     25     -10.6309      2.00000
     26      -9.8507      2.00000
     27      -9.6263      2.00000
     28      -9.6028      2.00000
     29      -9.0906      2.00000
     30      -8.9520      2.00000
     31      -8.9404      2.00000
     32      -8.2457      2.00000
     33      -7.9735      2.00000
     34      -7.9209      2.00000
     35      -6.8868      2.00000
     36      -6.7955      2.00000
     37      -6.7248      2.00000
     38      -6.4456      2.00000
     39      -6.3821      2.00000
     40      -6.3435      2.00000
     41      -6.0458      0.00000
     42      -4.8801      0.00000
     43      -4.5454      0.00000
     44      -4.3418      0.00000
     45      -4.3417      0.00000
     46      -4.1762      0.00000
     47      -4.1326      0.00000
     48      -4.0477      0.00000
     49      -3.8023      0.00000
     50      -3.6994      0.00000
     51      -3.3766      0.00000
     52      -3.1761      0.00000
     53      -3.1758      0.00000
     54      -3.0853      0.00000
     55      -2.6523      0.00000
     56      -2.5810      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0096      2.00000
      2     -25.7959      2.00000
      3     -24.6723      2.00000
      4     -23.6245      2.00000
      5     -22.9756      2.00000
      6     -21.9725      2.00000
      7     -20.7348      2.00000
      8     -20.5293      2.00000
      9     -17.9284      2.00000
     10     -17.6109      2.00000
     11     -16.3618      2.00000
     12     -15.5096      2.00000
     13     -14.8062      2.00000
     14     -13.7902      2.00000
     15     -12.7279      2.00000
     16     -12.3959      2.00000
     17     -12.3205      2.00000
     18     -12.1371      2.00000
     19     -12.0956      2.00000
     20     -11.8369      2.00000
     21     -11.7175      2.00000
     22     -11.6827      2.00000
     23     -10.8733      2.00000
     24     -10.6748      2.00000
     25     -10.6312      2.00000
     26      -9.8500      2.00000
     27      -9.6269      2.00000
     28      -9.6033      2.00000
     29      -9.0911      2.00000
     30      -8.9505      2.00000
     31      -8.9416      2.00000
     32      -8.2462      2.00000
     33      -7.9732      2.00000
     34      -7.9201      2.00000
     35      -6.8857      2.00000
     36      -6.7959      2.00000
     37      -6.7255      2.00000
     38      -6.4469      2.00000
     39      -6.3817      2.00000
     40      -6.3430      2.00000
     41      -5.9776      0.00000
     42      -4.9552      0.00000
     43      -4.8120      0.00000
     44      -4.5532      0.00000
     45      -4.1673      0.00000
     46      -4.0690      0.00000
     47      -4.0508      0.00000
     48      -3.7898      0.00000
     49      -3.7761      0.00000
     50      -3.6911      0.00000
     51      -3.5920      0.00000
     52      -3.3506      0.00000
     53      -3.1273      0.00000
     54      -3.0207      0.00000
     55      -2.6907      0.00000
     56      -2.5686      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.0095      2.00000
      2     -25.7959      2.00000
      3     -24.6723      2.00000
      4     -23.6245      2.00000
      5     -22.9756      2.00000
      6     -21.9725      2.00000
      7     -20.7348      2.00000
      8     -20.5292      2.00000
      9     -17.9283      2.00000
     10     -17.6108      2.00000
     11     -16.3620      2.00000
     12     -15.5096      2.00000
     13     -14.8066      2.00000
     14     -13.7908      2.00000
     15     -12.7279      2.00000
     16     -12.3976      2.00000
     17     -12.3132      2.00000
     18     -12.1396      2.00000
     19     -12.0959      2.00000
     20     -11.8396      2.00000
     21     -11.7169      2.00000
     22     -11.6813      2.00000
     23     -10.8725      2.00000
     24     -10.6749      2.00000
     25     -10.6320      2.00000
     26      -9.8489      2.00000
     27      -9.6284      2.00000
     28      -9.6036      2.00000
     29      -9.0920      2.00000
     30      -8.9485      2.00000
     31      -8.9434      2.00000
     32      -8.2469      2.00000
     33      -7.9729      2.00000
     34      -7.9189      2.00000
     35      -6.8842      2.00000
     36      -6.7966      2.00000
     37      -6.7268      2.00000
     38      -6.4488      2.00000
     39      -6.3818      2.00000
     40      -6.3419      2.00000
     41      -5.7731      0.00000
     42      -5.4323      0.00000
     43      -4.6092      0.00000
     44      -4.5655      0.00000
     45      -4.2663      0.00000
     46      -4.1376      0.00000
     47      -4.0640      0.00000
     48      -3.8879      0.00000
     49      -3.7485      0.00000
     50      -3.6531      0.00000
     51      -3.5232      0.00000
     52      -3.3179      0.00000
     53      -3.0673      0.00000
     54      -2.8386      0.00000
     55      -2.7059      0.00000
     56      -2.6128      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0043      2.00000
      2     -25.7954      2.00000
      3     -24.6693      2.00000
      4     -23.6214      2.00000
      5     -22.9732      2.00000
      6     -21.9703      2.00000
      7     -20.7302      2.00000
      8     -20.5296      2.00000
      9     -17.9237      2.00000
     10     -17.6059      2.00000
     11     -16.3557      2.00000
     12     -15.5073      2.00000
     13     -14.8051      2.00000
     14     -13.7892      2.00000
     15     -12.7289      2.00000
     16     -12.3944      2.00000
     17     -12.3134      2.00000
     18     -12.2207      2.00000
     19     -12.1182      2.00000
     20     -11.8705      2.00000
     21     -11.7218      2.00000
     22     -11.6960      2.00000
     23     -10.8683      2.00000
     24     -10.7118      2.00000
     25     -10.6572      2.00000
     26      -9.8450      2.00000
     27      -9.6615      2.00000
     28      -9.6353      2.00000
     29      -9.0901      2.00000
     30      -8.9725      2.00000
     31      -8.9644      2.00000
     32      -8.2406      2.00000
     33      -7.9937      2.00000
     34      -7.9442      2.00000
     35      -6.9252      2.00000
     36      -6.8293      2.00000
     37      -6.7229      2.00000
     38      -6.4365      2.00000
     39      -6.3998      2.00000
     40      -6.3213      2.00000
     41      -5.2480      0.00000
     42      -4.3971      0.00000
     43      -4.3101      0.00000
     44      -4.0820      0.00000
     45      -3.9998      0.00000
     46      -3.9184      0.00000
     47      -3.8700      0.00000
     48      -3.5441      0.00000
     49      -3.5440      0.00000
     50      -3.3989      0.00000
     51      -3.2594      0.00000
     52      -2.9782      0.00000
     53      -2.7525      0.00000
     54      -2.6933      0.00000
     55      -2.5230      0.00000
     56      -2.3779      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.0043      2.00000
      2     -25.7954      2.00000
      3     -24.6693      2.00000
      4     -23.6214      2.00000
      5     -22.9732      2.00000
      6     -21.9703      2.00000
      7     -20.7302      2.00000
      8     -20.5296      2.00000
      9     -17.9235      2.00000
     10     -17.6058      2.00000
     11     -16.3562      2.00000
     12     -15.5076      2.00000
     13     -14.8050      2.00000
     14     -13.7893      2.00000
     15     -12.7278      2.00000
     16     -12.3944      2.00000
     17     -12.3108      2.00000
     18     -12.2200      2.00000
     19     -12.1212      2.00000
     20     -11.8739      2.00000
     21     -11.7219      2.00000
     22     -11.6911      2.00000
     23     -10.8658      2.00000
     24     -10.7161      2.00000
     25     -10.6589      2.00000
     26      -9.8427      2.00000
     27      -9.6642      2.00000
     28      -9.6340      2.00000
     29      -9.0877      2.00000
     30      -8.9772      2.00000
     31      -8.9637      2.00000
     32      -8.2387      2.00000
     33      -7.9961      2.00000
     34      -7.9430      2.00000
     35      -6.9283      2.00000
     36      -6.8279      2.00000
     37      -6.7227      2.00000
     38      -6.4380      2.00000
     39      -6.4012      2.00000
     40      -6.3189      2.00000
     41      -5.1799      0.00000
     42      -4.4013      0.00000
     43      -4.2897      0.00000
     44      -4.1575      0.00000
     45      -4.0140      0.00000
     46      -3.9946      0.00000
     47      -3.8670      0.00000
     48      -3.8503      0.00000
     49      -3.3568      0.00000
     50      -3.2321      0.00000
     51      -2.9919      0.00000
     52      -2.9647      0.00000
     53      -2.8279      0.00000
     54      -2.7943      0.00000
     55      -2.6912      0.00000
     56      -2.6839      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.0042      2.00000
      2     -25.7954      2.00000
      3     -24.6694      2.00000
      4     -23.6214      2.00000
      5     -22.9732      2.00000
      6     -21.9704      2.00000
      7     -20.7302      2.00000
      8     -20.5296      2.00000
      9     -17.9231      2.00000
     10     -17.6057      2.00000
     11     -16.3569      2.00000
     12     -15.5080      2.00000
     13     -14.8049      2.00000
     14     -13.7894      2.00000
     15     -12.7260      2.00000
     16     -12.3947      2.00000
     17     -12.3063      2.00000
     18     -12.2190      2.00000
     19     -12.1259      2.00000
     20     -11.8795      2.00000
     21     -11.7220      2.00000
     22     -11.6835      2.00000
     23     -10.8618      2.00000
     24     -10.7229      2.00000
     25     -10.6617      2.00000
     26      -9.8389      2.00000
     27      -9.6688      2.00000
     28      -9.6319      2.00000
     29      -9.0833      2.00000
     30      -8.9847      2.00000
     31      -8.9630      2.00000
     32      -8.2355      2.00000
     33      -8.0001      2.00000
     34      -7.9412      2.00000
     35      -6.9333      2.00000
     36      -6.8256      2.00000
     37      -6.7223      2.00000
     38      -6.4401      2.00000
     39      -6.4036      2.00000
     40      -6.3151      2.00000
     41      -4.9754      0.00000
     42      -4.6346      0.00000
     43      -4.4056      0.00000
     44      -4.2581      0.00000
     45      -3.9862      0.00000
     46      -3.8633      0.00000
     47      -3.8091      0.00000
     48      -3.6458      0.00000
     49      -3.4687      0.00000
     50      -3.3116      0.00000
     51      -3.3050      0.00000
     52      -3.0924      0.00000
     53      -2.9147      0.00000
     54      -2.7716      0.00000
     55      -2.6656      0.00000
     56      -2.4801      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
 10.531  14.012  -0.000  -0.001   0.002   0.000   0.004  -0.010
 14.012  18.642  -0.000  -0.001   0.003   0.000   0.005  -0.014
 -0.000  -0.000  -4.602  -0.000  -0.000   9.001   0.000   0.000
 -0.001  -0.001  -0.000  -4.608   0.013   0.000   9.011  -0.021
  0.002   0.003  -0.000   0.013  -4.630   0.000  -0.021   9.044
  0.000   0.000   9.001   0.000   0.000 -19.756  -0.000  -0.000
  0.004   0.005   0.000   9.011  -0.021  -0.000 -19.770   0.031
 -0.010  -0.014   0.000  -0.021   9.044  -0.000   0.031 -19.821
 total augmentation occupancy for first ion, spin component:           1
  8.622  -3.877   0.000  -0.471   1.086   0.000  -0.089   0.203
 -3.877   1.863   0.000   0.286  -0.666   0.000   0.054  -0.123
  0.000   0.000   1.220   0.000   0.000   0.073   0.000   0.000
 -0.471   0.286   0.000   1.421  -0.423   0.000   0.106  -0.068
  1.086  -0.666   0.000  -0.423   2.113   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.004   0.000   0.000
 -0.089   0.054   0.000   0.106  -0.068   0.000   0.009  -0.010
  0.203  -0.123   0.000  -0.068   0.215   0.000  -0.010   0.025


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


    CHARGE:  cpu time      2.9007: real time      2.9173
    FORLOC:  cpu time      0.2932: real time      0.2944
    FORNL :  cpu time      2.1634: real time      2.1816
    STRESS:  cpu time     11.8628: real time     11.9568
    FORCOR:  cpu time      1.9997: real time      2.0181
    FORHAR:  cpu time      0.7324: real time      0.7362
    MIXING:  cpu time      0.2079: real time      0.2092
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.20367

 E6    (eV) :    -0.8896
 E8    (eV) :    -0.3141
 % E8        : 26.09
    FORVDW:  cpu time      0.0905: real time      0.0910

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.10849    13.10849    13.10849
  Ewald   38452.11573 36624.59434-38748.28561     0.00000    -0.00000  -924.37869
  Hartree 38374.38010 37935.83963-37143.83698     0.00000    -0.00000  -260.68210
  E(xc)    -303.28430  -312.63486  -310.68616    -0.00000    -0.00000    -4.44669
  Local  -77592.66930-75551.62053 74952.11257     0.00000    -0.00000  1077.34461
  n-local  -146.31677  -110.91041  -118.41270    -0.01252     0.00125    16.62004
  augment     4.30643     4.39384     4.28275     0.00000    -0.00000     0.09571
  Kinetic  1202.06127  1399.93420  1352.59845     0.04842    -0.00153    95.03472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.38839    -1.54522    -1.08351    -0.00000    -0.00000    -0.08558
  -------------------------------------------------------------------------------------
  Total       2.31326     1.15947    -0.20269     0.00000     0.00000    -0.49798
  in kB       1.70503     0.85461    -0.14940     0.00000     0.00000    -0.36705
  external pressure =        0.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2173.71
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 48.640312178     0.000000000  0.000000000  0.020559079

  length of vectors
     9.395266238  4.756604528113.717529544     0.248841019  0.210234001  0.020559079


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.219E-12 -.411E+03   -.158E+03 -.240E-14 0.413E+03   0.355E+01 0.257E-20 -.125E+01   -.349E-02 0.418E-12 0.311E+00
   0.103E+03 0.141E-11 0.235E+03   -.108E+03 -.102E-14 -.232E+03   0.443E+01 0.133E-19 -.168E+01   0.586E-01 0.243E-12 0.204E+00
   0.116E+03 0.974E-13 -.304E+03   -.122E+03 -.149E-15 0.307E+03   0.542E+01 -.277E-19 -.213E+01   0.280E-01 -.153E-12 0.310E+00
   0.117E+03 0.968E-13 0.125E+03   -.122E+03 -.113E-15 -.122E+03   0.530E+01 -.762E-19 -.204E+01   0.522E-01 0.280E-12 0.200E+00
   0.109E+03 -.176E-12 -.157E+03   -.114E+03 -.841E-15 0.160E+03   0.493E+01 0.734E-19 -.205E+01   0.145E-01 -.620E-13 0.336E+00
   0.150E+03 0.894E-14 0.340E+03   -.154E+03 0.408E-15 -.337E+03   0.457E+01 0.367E-20 -.192E+01   -.480E+00 0.122E-12 0.210E+00
   0.135E+03 0.106E-11 -.111E+02   -.140E+03 0.127E-15 0.139E+02   0.506E+01 -.297E-19 -.202E+01   -.497E-01 -.107E-11 0.285E+00
   0.121E+03 -.595E-12 -.495E+03   -.124E+03 0.449E-15 0.497E+03   0.327E+01 -.424E-20 -.131E+01   0.425E-02 0.730E-13 0.322E+00
   0.272E+02 0.896E-14 0.115E+02   -.324E+02 0.513E-15 -.927E+01   0.547E+01 -.455E-22 -.246E+01   0.167E-01 -.483E-13 0.660E-01
   0.385E+02 -.448E-13 0.753E+02   -.435E+02 -.530E-16 -.729E+02   0.541E+01 0.403E-20 -.250E+01   -.874E-01 0.503E-13 0.488E-01
   0.239E+02 0.627E-13 -.914E+02   -.291E+02 0.632E-15 0.938E+02   0.546E+01 -.102E-19 -.248E+01   0.221E-02 0.303E-15 0.813E-01
   0.285E+02 0.388E-13 -.542E+02   -.334E+02 0.919E-15 0.565E+02   0.544E+01 0.121E-19 -.248E+01   -.522E-02 0.396E-14 0.836E-01
   0.440E+02 0.424E-12 -.138E+03   -.487E+02 0.765E-15 0.140E+03   0.538E+01 -.287E-20 -.248E+01   -.144E-03 0.292E-13 0.798E-01
   0.285E+02 -.270E-12 0.418E+02   -.334E+02 0.525E-15 -.396E+02   0.542E+01 -.150E-20 -.247E+01   -.970E-02 -.293E-13 0.803E-01
   0.468E+02 0.173E-12 -.122E+03   -.516E+02 0.904E-15 0.124E+03   0.542E+01 0.563E-20 -.245E+01   -.521E-03 0.827E-13 0.783E-01
   0.329E+02 0.241E-12 -.203E+02   -.380E+02 0.843E-15 0.226E+02   0.545E+01 0.128E-19 -.246E+01   -.847E-02 -.262E-12 0.696E-01
   -.118E+03 0.893E-13 -.149E+03   0.153E+03 -.295E-14 0.132E+03   -.343E+02 0.110E-18 0.181E+02   0.269E-01 -.120E-12 0.366E+00
   -.112E+03 0.367E-11 0.200E+03   0.147E+03 -.206E-14 -.217E+03   -.349E+02 0.253E-18 0.179E+02   -.727E-01 -.514E-12 0.393E+00
   -.105E+03 -.117E-12 -.288E+03   0.141E+03 -.207E-14 0.271E+03   -.354E+02 -.731E-19 0.182E+02   -.143E-01 0.101E-11 0.392E+00
   -.117E+03 0.127E-13 0.385E+03   0.152E+03 -.189E-14 -.402E+03   -.340E+02 -.552E-19 0.179E+02   -.332E-01 0.164E-11 0.203E+00
   -.173E+03 -.357E-12 0.520E+03   0.210E+03 -.513E-15 -.537E+03   -.360E+02 -.204E-19 0.186E+02   0.267E+00 0.959E-12 0.288E-01
   -.134E+03 -.164E-12 0.619E+03   0.171E+03 -.158E-14 -.636E+03   -.369E+02 0.383E-19 0.184E+02   0.173E-01 0.424E-12 -.154E+00
   -.144E+03 -.242E-13 0.190E+02   0.179E+03 -.117E-14 -.357E+02   -.346E+02 -.247E-18 0.180E+02   0.452E-01 0.215E-12 0.419E+00
   -.163E+03 0.984E-12 -.426E+03   0.199E+03 -.196E-15 0.409E+03   -.353E+02 -.259E-18 0.176E+02   -.564E-02 -.824E-13 0.413E+00
 -----------------------------------------------------------------------------------------------
   0.211E+03 0.684E-11 -.947E+02   -.426E-12 -.109E-13 -.341E-12   -.201E+03 -.279E-18 0.111E+03   -.237E+00 0.321E-11 0.483E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -57.61814      0.00000     27.26493        -0.589347     -0.000000      0.414354
    -43.32503      2.37830     22.72435        -0.387586      0.000000      0.324838
    -51.00141      2.37830     26.35682        -0.236678      0.000000      0.224753
    -49.94176      0.00000     23.63247        -0.171477      0.000000      0.137696
    -53.77995      0.00000     25.44870        -0.240685      0.000000      0.235952
    -46.10357      0.00000     21.81623        -0.188203      0.000000      0.242712
    -47.16322      2.37830     24.54058        -0.250930      0.000000      0.242727
    -54.83960      2.37830     28.17305        -0.434510      0.000000      0.401264
    -50.92921      0.00000     24.09973        -0.065277      0.000000     -0.996042
    -47.09102      0.00000     22.28349        -0.080864      0.000000     -0.885333
    -51.98886      2.37830     26.82408        -0.146253      0.000000     -0.910279
    -54.76740      0.00000     25.91596         0.059350      0.000000     -1.006172
    -55.82705      2.37830     28.64031         0.308406     -0.000000     -1.038504
    -44.31248      2.37830     23.19161         0.067606      0.000000     -1.007796
    -58.60559      0.00000     27.73220         0.215640      0.000000     -1.093328
    -48.15067      2.37830     25.00784        -0.050823      0.000000     -0.990469
    -49.95295      2.37830     25.86069         0.325053      0.000000      0.790787
    -46.11476      2.37830     24.04445         0.220541     -0.000000      0.750888
    -56.56968      0.00000     26.76880         0.134389      0.000000      0.760838
    -48.89330      0.00000     23.13633         0.261190     -0.000000      0.759614
    -42.27657      2.37830     22.22822         0.569636     -0.000000      0.601567
    -45.05511      0.00000     21.32010         0.337367      0.000000      0.556745
    -52.73149      0.00000     24.95257         0.260312      0.000000      0.772310
    -53.79114      2.37830     27.67692         0.083143      0.000000      0.710878
 -----------------------------------------------------------------------------------
    total drift:                                9.749224      0.000000     20.630172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -159.31998225 eV

  energy  without entropy=     -159.31998225  energy(sigma->0) =     -159.31998225
 


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


    POTLOK:  cpu time      1.9185: real time      1.9282


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


 writing wavefunctions
     LOOP+:  cpu time   1178.7494: real time   1187.1822
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.311939;   80.000000 electrons
         Band energy:-0.106260E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   509507. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      70532. kBytes
   fftplans  :     124653. kBytes
   grid      :     216889. kBytes
   one-center:         18. kBytes
   wavefun   :      67415. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1288.359
                            User time (sec):     1188.504
                          System time (sec):       99.854
                         Elapsed time (sec):     1298.226
  
                   Maximum memory used (kb):     1097828.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       385011
                          Major page faults:          126
                 Voluntary context switches:         1552
