 vasp.5.4.1 24Jun15 (build Feb 01 2016 23:58:10) complex                        
  
 executed on           IFC91_impi date 2016.04.25  10:57:11
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:   PAW_PBE Fe_pv 06Sep2000                

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:   PAW_PBE Fe_pv 06Sep2000                
   VRHFIN =Fe:  3pd7s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  2456.8974 eV,  180.5769 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe_pv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.750    partial core radius                                     
   POMASS =   55.847; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  293.238; ENMIN  =  219.929 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  578.342                                                            
   DEXC   =    -.002                                                            
   RMAX   =    2.693    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.296    radius for radial grids                                 
   QCUT   =   -4.642; QGAM   =    9.285    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     1   .000     23  2.000                                                     
     1  -.400     23  2.000                                                     
     2   .000     23  2.200                                                     
     2   .000     23  2.200                                                     
     0   .000     23  2.000                                                     
     0  2.000     23  2.000                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges 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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 17.01
 optimisation between [QCUT,QGAM] = [ 11.57, 23.30] = [ 37.45,152.03] Ry 
 Optimized for a Real-space Cutoff    1.45 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     10    11.565     4.550    0.21E-05    0.66E-06    0.28E-07
   1     10    11.565     5.234    0.44E-04    0.87E-04    0.16E-06
   2      9    11.565     3.960    0.23E-04    0.11E-05    0.56E-07
   2      9    11.565    29.565    0.22E-03    0.64E-04    0.31E-06
   0     10    11.565    23.582    0.16E-04    0.27E-05    0.12E-07
   0     10    11.565    39.747    0.24E-04    0.76E-05    0.87E-07
 PAW_PBE Fe_pv 06Sep2000                :
 energy of atom  1       EATOM=-2456.8974
 kinetic energy error for atom=    0.0062 (will be added to EATOM!!)
 
 
 POSCAR: Fe1                                     
  positions in direct lattice
  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  0.000-
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     2.4465894629
 C/A-ratio  =     0.7071067812
  
  Lattice vectors:
  
 A1 = (   1.7300000000,   1.7300000000,   0.0000000000)
 A2 = (  -1.7300000000,   1.7300000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   1.7300000000)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


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 tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The magnetic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: pymatgen generated KPOINTS with grid den

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5     1.000000   179.999999     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    6    -1.000000   179.999999     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     15 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.000000  0.000000      4.000000
  0.222222  0.000000  0.000000      4.000000
  0.333333  0.000000  0.000000      4.000000
  0.444444  0.000000  0.000000      4.000000
  0.111111  0.111111  0.000000      4.000000
  0.222222  0.111111  0.000000      8.000000
  0.333333  0.111111  0.000000      8.000000
  0.444444  0.111111  0.000000      8.000000
  0.222222  0.222222  0.000000      4.000000
  0.333333  0.222222  0.000000      8.000000
  0.444444  0.222222  0.000000      8.000000
  0.333333  0.333333  0.000000      4.000000
  0.444444  0.333333  0.000000      8.000000
  0.444444  0.444444  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032113  0.032113  0.000000      4.000000
  0.064226  0.064226  0.000000      4.000000
  0.096339  0.096339  0.000000      4.000000
  0.128452  0.128452  0.000000      4.000000
  0.000000  0.064226  0.000000      4.000000
  0.032113  0.096339  0.000000      8.000000
  0.064226  0.128452  0.000000      8.000000
  0.096339  0.160565  0.000000      8.000000
  0.000000  0.128452  0.000000      4.000000
  0.032113  0.160565  0.000000      8.000000
  0.064226  0.192678  0.000000      8.000000
  0.000000  0.192678  0.000000      4.000000
  0.032113  0.224791  0.000000      8.000000
  0.000000  0.256904  0.000000      4.000000
 
 TETIRR: Found    111 inequivalent tetrahedra from      486


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




 Dimension of arrays:
   k-points           NKPTS =     15   k-points in BZ     NKDIM =     15   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   4536
   max r-space proj   IRMAX =   5594   max aug-charges    IRDMAX=  13171
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   14
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   28
   support grid    NGXF=    36 NGYF=   36 NGZF=   28
   ions per type =               1
 NGX,Y,Z   is equivalent  to a cutoff of  12.23, 12.23, 13.45 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.46, 24.46, 26.91 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   13
 SYSTEM =  unknown system                          
 POSCAR =  Fe1                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   4.55  4.55  3.22*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  578.3 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.5E-04   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.5E-03   stopping-criterion for IOM
   NSW    =     99    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     99    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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 =****** mass=  -0.137E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85
  Ionic Valenz
   ZVAL   =  14.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      14.0000    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
   ISMEAR =    -5;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.36        69.88
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.810206  3.420794 44.584209  3.276847
  Thomas-Fermi vector in A             =   2.868917
 
 Write flags
   LWAVE  =      F    write 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 =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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            9
 real space projection 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  :      520.00
  volume of cell :       10.36
      direct lattice vectors                 reciprocal lattice vectors
     1.730000000  1.730000000  0.000000000     0.289017341  0.289017341  0.000000000
    -1.730000000  1.730000000  0.000000000    -0.289017341  0.289017341  0.000000000
     0.000000000  0.000000000  1.730000000     0.000000000  0.000000000  0.578034682

  length of vectors
     2.446589463  2.446589463  1.730000000     0.408732243  0.408732243  0.578034682


 
 k-points in units of 2pi/SCALE and weight: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       0.012
   0.03211304  0.03211304  0.00000000       0.049
   0.06422608  0.06422608  0.00000000       0.049
   0.09633911  0.09633911  0.00000000       0.049
   0.12845215  0.12845215  0.00000000       0.049
   0.00000000  0.06422608  0.00000000       0.049
   0.03211304  0.09633911  0.00000000       0.099
   0.06422608  0.12845215  0.00000000       0.099
   0.09633911  0.16056519  0.00000000       0.099
   0.00000000  0.12845215  0.00000000       0.049
   0.03211304  0.16056519  0.00000000       0.099
   0.06422608  0.19267823  0.00000000       0.099
   0.00000000  0.19267823  0.00000000       0.049
   0.03211304  0.22479127  0.00000000       0.099
   0.00000000  0.25690430  0.00000000       0.049
 
 k-points in reciprocal lattice and weights: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       0.012
   0.11111111  0.00000000  0.00000000       0.049
   0.22222222  0.00000000  0.00000000       0.049
   0.33333333  0.00000000  0.00000000       0.049
   0.44444444  0.00000000  0.00000000       0.049
   0.11111111  0.11111111  0.00000000       0.049
   0.22222222  0.11111111  0.00000000       0.099
   0.33333333  0.11111111  0.00000000       0.099
   0.44444444  0.11111111  0.00000000       0.099
   0.22222222  0.22222222  0.00000000       0.049
   0.33333333  0.22222222  0.00000000       0.099
   0.44444444  0.22222222  0.00000000       0.099
   0.33333333  0.33333333  0.00000000       0.049
   0.44444444  0.33333333  0.00000000       0.099
   0.44444444  0.44444444  0.00000000       0.049
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     283
 k-point  2 :   0.1111 0.0000 0.0000  plane waves:     289
 k-point  3 :   0.2222 0.0000 0.0000  plane waves:     283
 k-point  4 :   0.3333 0.0000 0.0000  plane waves:     277
 k-point  5 :   0.4444 0.0000 0.0000  plane waves:     277
 k-point  6 :   0.1111 0.1111 0.0000  plane waves:     287
 k-point  7 :   0.2222 0.1111 0.0000  plane waves:     282
 k-point  8 :   0.3333 0.1111 0.0000  plane waves:     281
 k-point  9 :   0.4444 0.1111 0.0000  plane waves:     277
 k-point 10 :   0.2222 0.2222 0.0000  plane waves:     282
 k-point 11 :   0.3333 0.2222 0.0000  plane waves:     277
 k-point 12 :   0.4444 0.2222 0.0000  plane waves:     279
 k-point 13 :   0.3333 0.3333 0.0000  plane waves:     272
 k-point 14 :   0.4444 0.3333 0.0000  plane waves:     270
 k-point 15 :   0.4444 0.4444 0.0000  plane waves:     278

 maximum and minimum number of plane-waves per node :       289      270

 maximum number of plane-waves:       289
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    3
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -3

 NGX is ok and might be reduce to  18
 NGY is ok and might be reduce to  18
 NGZ is ok and might be reduce to  14

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


 total amount of memory used by VASP on root node    32043. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        948. kBytes
   fftplans  :        226. kBytes
   grid      :        677. kBytes
   one-center:         31. kBytes
   wavefun   :        161. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  7
  (NGX  = 36   NGY  = 36   NGZ  = 28)
  gives a total of    567 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      14.0000000 magnetization       1.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         5395
 Maximum index for augmentation-charges         1288 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.813
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 2

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0097


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


    POTLOK:  cpu time    0.0210: real time    0.0588
    SETDIJ:  cpu time    0.0170: real time    0.0286
     EDDAV:  cpu time    0.1570: real time    0.2194
 BZINTS: Fermi energy: 36.761858; 14.000000 electrons
         Band energy: 223.506260;  BLOECHL correction: -0.674697
       DOS:  cpu time    0.0110: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    0.2090: real time    0.3385

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.4555731E+03  (-0.8160822E+03)
 number of electron      14.0000000 magnetization       1.0000000
 augmentation part       14.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -637.64543708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.41695295
  PAW double counting   =      1836.16430293    -1924.46259819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       223.50625954
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       455.57314435 eV

  energy without entropy =      455.57314435  energy(sigma->0) =      455.57314435


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




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


     EDDAV:  cpu time    0.2100: real time    0.2153
 BZINTS: Fermi energy: 33.473319; 14.000000 electrons
         Band energy: 204.181780;  BLOECHL correction: -0.713952
       DOS:  cpu time    0.0060: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.2180: real time    0.2285

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1932448E+02  (-0.1905648E+02)
 number of electron      14.0000000 magnetization       1.0000000
 augmentation part       14.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -637.64543708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.41695295
  PAW double counting   =      1836.16430293    -1924.46259819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       204.18178014
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       436.24866494 eV

  energy without entropy =      436.24866494  energy(sigma->0) =      436.24866494


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




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


     EDDAV:  cpu time    0.1700: real time    0.1695
 BZINTS: Fermi energy: 33.469558; 14.000000 electrons
         Band energy: 204.160533;  BLOECHL correction: -0.713964
       DOS:  cpu time    0.0060: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.1770: real time    0.1772

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2124708E-01  (-0.2138963E-01)
 number of electron      14.0000000 magnetization       1.0000000
 augmentation part       14.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -637.64543708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.41695295
  PAW double counting   =      1836.16430293    -1924.46259819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       204.16053306
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       436.22741786 eV

  energy without entropy =      436.22741786  energy(sigma->0) =      436.22741786


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




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


     EDDAV:  cpu time    0.2740: real time    0.2751
 BZINTS: Fermi energy: 33.469558; 14.000000 electrons
         Band energy: 204.160532;  BLOECHL correction: -0.713964
       DOS:  cpu time    0.0070: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.2820: real time    0.2824

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5614725E-06  (-0.5556591E-06)
 number of electron      14.0000000 magnetization       1.0000000
 augmentation part       14.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -637.64543708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.41695295
  PAW double counting   =      1836.16430293    -1924.46259819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       204.16053250
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       436.22741730 eV

  energy without entropy =      436.22741730  energy(sigma->0) =      436.22741730


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




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


     EDDAV:  cpu time    0.1660: real time    0.1661
 BZINTS: Fermi energy: 33.469558; 14.000000 electrons
         Band energy: 204.160532;  BLOECHL correction: -0.713964
       DOS:  cpu time    0.0070: real time    0.0068
    CHARGE:  cpu time    0.0200: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    0.2020: real time    0.2571

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2370598E-08  (-0.1888522E-11)
 number of electron      13.9999999 magnetization      -0.2666444
 augmentation part        1.1759763 magnetization      -0.3414813

 Broyden mixing:
  rms(total) = 0.78484E+01    rms(broyden)= 0.78483E+01
  rms(prec ) = 0.27033E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -637.64543708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.41695295
  PAW double counting   =      1836.16430293    -1924.46259819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       204.16053249
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       436.22741730 eV

  energy without entropy =      436.22741730  energy(sigma->0) =      436.22741730


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




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


    POTLOK:  cpu time    0.0050: real time    0.0057
    SETDIJ:  cpu time    0.0060: real time    0.0059
    EDDIAG:  cpu time    0.0360: real time    0.0730
  RMM-DIIS:  cpu time    0.0770: real time    0.0825
    ORTHCH:  cpu time    0.0030: real time    0.0029
 BZINTS: Fermi energy: 21.001014; 14.000000 electrons
         Band energy:  69.290043;  BLOECHL correction: -0.728513
       DOS:  cpu time    0.0060: real time    0.0066
    CHARGE:  cpu time    0.0060: real time    0.0053
    MIXING:  cpu time    0.0010: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    0.1410: real time    0.1897

 eigenvalue-minimisations  :   989
 total energy-change (2. order) : 0.2297122E+03  (-0.1193227E+02)
 number of electron      13.9999998 magnetization       0.2051887
 augmentation part        2.7799949 magnetization       0.2444559

 Broyden mixing:
  rms(total) = 0.33327E+01    rms(broyden)= 0.33323E+01
  rms(prec ) = 0.11681E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5510
  1.5510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -301.18151921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        58.91738962
  PAW double counting   =       858.67950414     -905.35948324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        69.29004279
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       665.93959829 eV

  energy without entropy =      665.93959829  energy(sigma->0) =      665.93959829


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




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


    POTLOK:  cpu time    0.0050: real time    0.0057
    SETDIJ:  cpu time    0.0060: real time    0.0057
    EDDIAG:  cpu time    0.0140: real time    0.0148
  RMM-DIIS:  cpu time    0.0590: real time    0.0583
    ORTHCH:  cpu time    0.0020: real time    0.0029
 BZINTS: Fermi energy: 10.804574; 14.000000 electrons
         Band energy: -65.215690;  BLOECHL correction: -0.320559
       DOS:  cpu time    0.0070: real time    0.0066
    CHARGE:  cpu time    0.0050: real time    0.0053
    MIXING:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1000: real time    0.1001

 eigenvalue-minimisations  :   974
 total energy-change (2. order) : 0.4354385E+02  (-0.1030698E+02)
 number of electron      13.9999998 magnetization      -0.0931400
 augmentation part        3.8231220 magnetization      -0.0897854

 Broyden mixing:
  rms(total) = 0.63480E+00    rms(broyden)= 0.63105E+00
  rms(prec ) = 0.11680E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2514
  1.7403  0.7625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -130.55361876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        52.21613912
  PAW double counting   =       444.61665625     -477.17370550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -65.21568975
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       709.48344555 eV

  energy without entropy =      709.48344555  energy(sigma->0) =      709.48344555


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




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


    POTLOK:  cpu time    0.0050: real time    0.0058
    SETDIJ:  cpu time    0.0060: real time    0.0057
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0580: real time    0.0582
    ORTHCH:  cpu time    0.0030: real time    0.0029
 BZINTS: Fermi energy: 11.350453; 14.000000 electrons
         Band energy: -65.308292;  BLOECHL correction: -0.125728
       DOS:  cpu time    0.0060: real time    0.0063
    CHARGE:  cpu time    0.0050: real time    0.0052
    MIXING:  cpu time    0.0010: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1000: real time    0.1000

 eigenvalue-minimisations  :   963
 total energy-change (2. order) : 0.1341943E+01  (-0.2356815E+00)
 number of electron      13.9999998 magnetization      -0.0128855
 augmentation part        3.8963183 magnetization      -0.0134147

 Broyden mixing:
  rms(total) = 0.37484E+00    rms(broyden)= 0.37412E+00
  rms(prec ) = 0.59541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4601
  0.6982  1.6692  2.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -123.18400841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        51.99078341
  PAW double counting   =       472.00421057     -510.27096931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -65.30829162
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       710.82538884 eV

  energy without entropy =      710.82538884  energy(sigma->0) =      710.82538884


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




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


    POTLOK:  cpu time    0.0060: real time    0.0057
    SETDIJ:  cpu time    0.0060: real time    0.0057
    EDDIAG:  cpu time    0.0140: real time    0.0146
  RMM-DIIS:  cpu time    0.0590: real time    0.0582
    ORTHCH:  cpu time    0.0020: real time    0.0029
 BZINTS: Fermi energy: 11.513657; 14.000000 electrons
         Band energy: -57.110617;  BLOECHL correction: -0.114991
       DOS:  cpu time    0.0060: real time    0.0061
    CHARGE:  cpu time    0.0060: real time    0.0052
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0990: real time    0.0993

 eigenvalue-minimisations  :   964
 total energy-change (2. order) : 0.5022613E+00  (-0.1102849E-01)
 number of electron      13.9999998 magnetization       0.0096002
 augmentation part        3.8795054 magnetization       0.0118938

 Broyden mixing:
  rms(total) = 0.78958E-01    rms(broyden)= 0.78842E-01
  rms(prec ) = 0.12568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4285
  2.4547  1.7651  0.8402  0.6541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -122.13614623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        52.06931181
  PAW double counting   =       530.54159973     -577.63016282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -57.11061654
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       711.32765015 eV

  energy without entropy =      711.32765015  energy(sigma->0) =      711.32765015


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




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


    POTLOK:  cpu time    0.0040: real time    0.0057
    SETDIJ:  cpu time    0.0070: real time    0.0057
    EDDIAG:  cpu time    0.0140: real time    0.0151
  RMM-DIIS:  cpu time    0.0590: real time    0.0584
    ORTHCH:  cpu time    0.0030: real time    0.0029
 BZINTS: Fermi energy: 11.576496; 14.000000 electrons
         Band energy: -55.044255;  BLOECHL correction: -0.111970
       DOS:  cpu time    0.0060: real time    0.0064
    CHARGE:  cpu time    0.0050: real time    0.0053
    MIXING:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1000: real time    0.1007

 eigenvalue-minimisations  :   962
 total energy-change (2. order) : 0.9611706E-02  (-0.8063547E-03)
 number of electron      13.9999998 magnetization      -0.0004740
 augmentation part        3.8735327 magnetization      -0.0010644

 Broyden mixing:
  rms(total) = 0.18115E-01    rms(broyden)= 0.18098E-01
  rms(prec ) = 0.25501E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3466
  2.5164  1.7962  1.0334  0.6488  0.7380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -123.00509684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        52.12193289
  PAW double counting   =       540.87072208     -589.19970517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -55.04425530
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       711.33726186 eV

  energy without entropy =      711.33726186  energy(sigma->0) =      711.33726186


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




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


    POTLOK:  cpu time    0.0060: real time    0.0058
    SETDIJ:  cpu time    0.0060: real time    0.0058
    EDDIAG:  cpu time    0.0150: real time    0.0150
  RMM-DIIS:  cpu time    0.0510: real time    0.0514
    ORTHCH:  cpu time    0.0030: real time    0.0029
 BZINTS: Fermi energy: 11.582170; 14.000000 electrons
         Band energy: -54.904859;  BLOECHL correction: -0.111747
       DOS:  cpu time    0.0070: real time    0.0064
    CHARGE:  cpu time    0.0050: real time    0.0053
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0930: real time    0.0934

 eigenvalue-minimisations  :   845
 total energy-change (2. order) : 0.8659898E-04  (-0.1511547E-04)
 number of electron      13.9999998 magnetization      -0.0020263
 augmentation part        3.8729855 magnetization      -0.0020085

 Broyden mixing:
  rms(total) = 0.76517E-02    rms(broyden)= 0.76497E-02
  rms(prec ) = 0.11498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3509
  2.5317  1.8441  1.4788  0.9009  0.6986  0.6511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -123.14367141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        52.12958137
  PAW double counting   =       541.40524879     -589.74261598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -54.90485851
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       711.33734846 eV

  energy without entropy =      711.33734846  energy(sigma->0) =      711.33734846


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




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


    POTLOK:  cpu time    0.0060: real time    0.0057
    SETDIJ:  cpu time    0.0050: real time    0.0057
    EDDIAG:  cpu time    0.0150: real time    0.0150
  RMM-DIIS:  cpu time    0.0520: real time    0.0513
    ORTHCH:  cpu time    0.0030: real time    0.0029
 BZINTS: Fermi energy: 11.578964; 14.000000 electrons
         Band energy: -55.048655;  BLOECHL correction: -0.111936
       DOS:  cpu time    0.0050: real time    0.0057
    CHARGE:  cpu time    0.0060: real time    0.0053
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0930: real time    0.0928

 eigenvalue-minimisations  :   686
 total energy-change (2. order) : 0.1582561E-03  (-0.4934441E-05)
 number of electron      13.9999998 magnetization       0.0000063
 augmentation part        3.8733561 magnetization       0.0001172

 Broyden mixing:
  rms(total) = 0.23667E-02    rms(broyden)= 0.23662E-02
  rms(prec ) = 0.29225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4026
  2.5879  2.4110  1.7684  0.9936  0.6396  0.6790  0.7386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -123.15215587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        52.13077843
  PAW double counting   =       540.66553946     -588.85166406
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -55.04865544
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       711.33750671 eV

  energy without entropy =      711.33750671  energy(sigma->0) =      711.33750671


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




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


    POTLOK:  cpu time    0.0050: real time    0.0058
    SETDIJ:  cpu time    0.0070: real time    0.0058
    EDDIAG:  cpu time    0.0140: real time    0.0148
  RMM-DIIS:  cpu time    0.0520: real time    0.0511
    ORTHCH:  cpu time    0.0020: real time    0.0029
 BZINTS: Fermi energy: 11.577775; 14.000000 electrons
         Band energy: -55.092539;  BLOECHL correction: -0.111996
       DOS:  cpu time    0.0060: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.0860: real time    0.0870

 eigenvalue-minimisations  :   633
 total energy-change (2. order) : 0.7005841E-05  (-0.5817752E-06)
 number of electron      13.9999998 magnetization       0.0000063
 augmentation part        3.8733561 magnetization       0.0001172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.69386121
  Ewald energy   TEWEN  =     -1760.99142016
  -Hartree energ DENC   =      -123.14321667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        52.13045949
  PAW double counting   =       540.45182790     -588.60268255
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -55.09253865
  atomic energy  EATOM  =      2456.89122314
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       711.33751372 eV

  energy without entropy =      711.33751372  energy(sigma->0) =      711.33751372


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




 average (electrostatic) potential at core
  the test charge radii are     0.9500
  (the norm of the test charge is              1.0000)
       1-108.2294
 
 
 
 E-fermi :  11.5778     XC(G=0): -16.8026     alpha+bet :-14.3556


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4595      1.00000
      2     -10.1455      1.00000
      3      -4.0837      1.00000
      4       0.3645      1.00000
      5       3.8512      1.00000
      6       6.2744      1.00000
      7       7.8508      1.00000
      8      11.9801      0.25083
      9      30.2667      0.00000
     10      30.7910      0.00000
     11      31.7972      0.00000
     12      32.6114      0.00000
     13      32.8139      0.00000
     14      36.3776      0.00000
     15      47.3276      0.00000
     16      52.5326      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3751      1.00000
      2      -9.7310      1.00000
      3      -3.7501      1.00000
      4       0.0789      1.00000
      5       4.7749      1.00000
      6       5.3400      1.00000
      7       9.4878      1.00000
      8      10.8407      0.59054
      9      25.5690      0.00000
     10      27.5647      0.00000
     11      30.5079      0.00000
     12      36.5886      0.00000
     13      38.4184      0.00000
     14      39.4211      0.00000
     15      45.8938      0.00000
     16      52.5492      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0554      1.00000
      2      -9.4637      1.00000
      3      -2.7528      1.00000
      4      -2.1024      1.00000
      5       3.6141      1.00000
      6       6.6105      1.00000
      7       9.8982      1.00000
      8      15.3062     -0.03009
      9      20.9816      0.00000
     10      22.9979      0.00000
     11      31.3387      0.00000
     12      40.7711      0.00000
     13      42.2764      0.00000
     14      45.4783      0.00000
     15      45.7477      0.00000
     16      51.3777      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.6307      1.00000
      2      -9.7463      1.00000
      3      -4.6840      1.00000
      4      -1.1760      1.00000
      5       3.4721      1.00000
      6       8.2700      1.00000
      7      10.7596      1.00053
      8      16.8468      0.00000
      9      18.9594      0.00000
     10      20.8380      0.00000
     11      32.8229      0.00000
     12      39.8935      0.00000
     13      45.3696      0.00000
     14      48.9198      0.00000
     15      51.6029      0.00000
     16      52.6314      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.1453      1.00000
      2     -11.2303      1.00000
      3      -6.3450      1.00000
      4       0.5652      1.00000
      5       3.8377      1.00000
      6      10.4140      1.00000
      7      12.4251      0.36144
      8      13.5920      0.00000
      9      15.6196      0.00000
     10      25.3252      0.00000
     11      35.1932      0.00000
     12      37.6702      0.00000
     13      42.7134      0.00000
     14      47.9582      0.00000
     15      49.9133      0.00000
     16      60.3673      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -27.4094      1.00000
      2      -9.5725      1.00000
      3      -3.4255      1.00000
      4      -0.8805      1.00000
      5       2.5766      1.00000
      6       6.4522      1.00000
      7       9.2106      1.00000
      8      12.6888     -0.00736
      9      20.5052      0.00000
     10      30.7974      0.00000
     11      32.4060      0.00000
     12      33.4956      0.00000
     13      38.9217      0.00000
     14      44.7980      0.00000
     15      45.8598      0.00000
     16      52.3495      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -28.0591      1.00000
      2      -9.3546      1.00000
      3      -2.4606      1.00000
      4      -1.9990      1.00000
      5       1.0015      1.00000
      6       7.5878      1.00000
      7      10.5935      1.00000
      8      15.5940     -0.01584
      9      16.0128      0.00000
     10      28.8294      0.00000
     11      31.6302      0.00000
     12      37.6918      0.00000
     13      42.4291      0.00000
     14      47.3640      0.00000
     15      51.3389      0.00000
     16      52.8235      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -28.6266      1.00000
      2      -9.7826      1.00000
      3      -4.6216      1.00000
      4      -0.9911      1.00000
      5       1.6066      1.00000
      6       7.7876      1.00000
      7      11.3448      0.96248
      8      13.5483      0.00000
      9      19.9874      0.00000
     10      24.8723      0.00000
     11      33.1081      0.00000
     12      40.2125      0.00000
     13      42.8297      0.00000
     14      49.0125      0.00000
     15      51.9572      0.00000
     16      54.5495      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.0175      1.00000
      2     -10.9913      1.00000
      3      -6.4630      1.00000
      4       0.4337      1.00000
      5       3.1750      1.00000
      6       8.2364      1.00000
      7       8.7986      1.06441
      8      15.8889      0.00000
      9      21.4461      0.00000
     10      24.1208      0.00000
     11      35.4804      0.00000
     12      38.1309      0.00000
     13      43.1567      0.00000
     14      46.6022      0.00000
     15      49.2646      0.00000
     16      54.2501      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -27.8532      1.00000
      2      -9.4346      1.00000
      3      -3.6859      1.00000
      4      -1.3813      1.00000
      5      -0.6396      1.00000
      6       6.4631      1.00000
      7      10.9477      1.00000
      8      13.2652      0.00000
      9      19.3474      0.00000
     10      32.4814      0.00000
     11      34.1129      0.00000
     12      35.3712      0.00000
     13      41.1025      0.00000
     14      43.8473      0.00000
     15      49.4638      0.00000
     16      57.7558      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -28.3065      1.00000
      2      -9.7063      1.00000
      3      -4.1993      1.00000
      4      -2.1229      1.00000
      5       0.2547      1.00000
      6       6.1706      1.00000
      7       7.2962      1.00000
      8      17.2091      0.00000
      9      21.7843      0.00000
     10      31.3096      0.00000
     11      34.0300      0.00000
     12      39.4372      0.00000
     13      41.6678      0.00000
     14      45.1354      0.00000
     15      50.5286      0.00000
     16      53.0457      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -28.6834      1.00000
      2     -10.5604      1.00000
      3      -6.4676      1.00000
      4      -0.9373      1.00000
      5       2.3082      1.00000
      6       3.8510      1.00000
      7       6.8380      1.00000
      8      20.8517      0.00000
      9      24.5915      0.00000
     10      27.9651      0.00000
     11      36.2863      0.00000
     12      39.0927      0.00000
     13      44.1098      0.00000
     14      44.3566      0.00000
     15      48.6524      0.00000
     16      50.4202      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -27.4661      1.00000
      2      -8.6139      1.00000
      3      -5.1473      1.00000
      4      -2.6037      1.00000
      5       1.2065      1.00000
      6       3.2634      1.00000
      7       6.3642      1.00000
      8      18.7846      0.00000
      9      27.0896      0.00000
     10      35.5199      0.00000
     11      36.9185      0.00000
     12      38.4229      0.00000
     13      41.4694      0.00000
     14      43.8530      0.00000
     15      46.2703      0.00000
     16      47.6079      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -27.7792      1.00000
      2      -9.1878      1.00000
      3      -5.7100      1.00000
      4      -2.9518      1.00000
      5      -0.2092      1.00000
      6       2.6384      1.00000
      7       7.2246      1.00000
      8      22.9847      0.00000
      9      30.0586      0.00000
     10      34.9932      0.00000
     11      37.5748      0.00000
     12      40.9887      0.00000
     13      42.4961      0.00000
     14      45.6324      0.00000
     15      45.8383      0.00000
     16      48.2210      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -27.1450      1.00000
      2      -9.7674      1.00000
      3      -5.9315      1.00000
      4      -4.2595      1.00000
      5      -3.0981      1.00000
      6       2.0779      1.00000
      7       7.5598      1.00000
      8      23.4367      0.00000
      9      35.2190      0.00000
     10      39.3285      0.00000
     11      41.3692      0.00000
     12      42.1447      0.00000
     13      42.7341      0.00000
     14      43.5895      0.00000
     15      45.8541      0.00000
     16      46.0886      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4603      1.00000
      2     -10.1460      1.00000
      3      -4.0838      1.00000
      4       0.3642      1.00000
      5       3.8511      1.00000
      6       6.2745      1.00000
      7       7.8506      1.00000
      8      11.9799      0.25103
      9      30.2667      0.00000
     10      30.7910      0.00000
     11      31.7971      0.00000
     12      32.6115      0.00000
     13      32.8138      0.00000
     14      36.3775      0.00000
     15      47.3329      0.00000
     16      52.5376      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.3759      1.00000
      2      -9.7315      1.00000
      3      -3.7502      1.00000
      4       0.0786      1.00000
      5       4.7748      1.00000
      6       5.3400      1.00000
      7       9.4877      1.00000
      8      10.8405      0.59063
      9      25.5690      0.00000
     10      27.5646      0.00000
     11      30.5079      0.00000
     12      36.5885      0.00000
     13      38.4184      0.00000
     14      39.4210      0.00000
     15      45.8959      0.00000
     16      52.5470      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.0562      1.00000
      2      -9.4642      1.00000
      3      -2.7529      1.00000
      4      -2.1026      1.00000
      5       3.6138      1.00000
      6       6.6105      1.00000
      7       9.8980      1.00000
      8      15.3061     -0.03010
      9      20.9816      0.00000
     10      22.9978      0.00000
     11      31.3387      0.00000
     12      40.7711      0.00000
     13      42.2763      0.00000
     14      45.4783      0.00000
     15      45.7480      0.00000
     16      51.3790      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.6315      1.00000
      2      -9.7466      1.00000
      3      -4.6843      1.00000
      4      -1.1761      1.00000
      5       3.4718      1.00000
      6       8.2700      1.00000
      7      10.7594      1.00054
      8      16.8467      0.00000
      9      18.9594      0.00000
     10      20.8379      0.00000
     11      32.8228      0.00000
     12      39.8935      0.00000
     13      45.3692      0.00000
     14      48.9186      0.00000
     15      51.6028      0.00000
     16      52.6317      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.1460      1.00000
      2     -11.2305      1.00000
      3      -6.3454      1.00000
      4       0.5651      1.00000
      5       3.8374      1.00000
      6      10.4140      1.00000
      7      12.4250      0.36151
      8      13.5920      0.00000
      9      15.6196      0.00000
     10      25.3250      0.00000
     11      35.1932      0.00000
     12      37.6702      0.00000
     13      42.7134      0.00000
     14      47.9579      0.00000
     15      49.9132      0.00000
     16      60.3669      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -27.4101      1.00000
      2      -9.5730      1.00000
      3      -3.4256      1.00000
      4      -0.8807      1.00000
      5       2.5766      1.00000
      6       6.4521      1.00000
      7       9.2104      1.00000
      8      12.6887     -0.00734
      9      20.5051      0.00000
     10      30.7974      0.00000
     11      32.4060      0.00000
     12      33.4955      0.00000
     13      38.9218      0.00000
     14      44.7979      0.00000
     15      45.8637      0.00000
     16      52.3573      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -28.0599      1.00000
      2      -9.3550      1.00000
      3      -2.4607      1.00000
      4      -1.9992      1.00000
      5       1.0014      1.00000
      6       7.5876      1.00000
      7      10.5933      1.00000
      8      15.5939     -0.01584
      9      16.0128      0.00000
     10      28.8293      0.00000
     11      31.6302      0.00000
     12      37.6918      0.00000
     13      42.4329      0.00000
     14      47.4776      0.00000
     15      51.3390      0.00000
     16      52.8353      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -28.6273      1.00000
      2      -9.7830      1.00000
      3      -4.6218      1.00000
      4      -0.9912      1.00000
      5       1.6064      1.00000
      6       7.7874      1.00000
      7      11.3448      0.96249
      8      13.5482      0.00000
      9      19.9872      0.00000
     10      24.8723      0.00000
     11      33.1081      0.00000
     12      40.2124      0.00000
     13      42.8298      0.00000
     14      49.0176      0.00000
     15      51.9575      0.00000
     16      54.5644      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.0183      1.00000
      2     -10.9915      1.00000
      3      -6.4633      1.00000
      4       0.4335      1.00000
      5       3.1748      1.00000
      6       8.2364      1.00000
      7       8.7985      1.06441
      8      15.8888      0.00000
      9      21.4461      0.00000
     10      24.1205      0.00000
     11      35.4804      0.00000
     12      38.1309      0.00000
     13      43.1567      0.00000
     14      46.6020      0.00000
     15      49.2648      0.00000
     16      54.2517      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -27.8540      1.00000
      2      -9.4350      1.00000
      3      -3.6860      1.00000
      4      -1.3814      1.00000
      5      -0.6397      1.00000
      6       6.4628      1.00000
      7      10.9477      1.00000
      8      13.2650      0.00000
      9      19.3473      0.00000
     10      32.4814      0.00000
     11      34.1129      0.00000
     12      35.3712      0.00000
     13      41.1053      0.00000
     14      43.8517      0.00000
     15      49.4741      0.00000
     16      57.7640      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -28.3073      1.00000
      2      -9.7067      1.00000
      3      -4.1995      1.00000
      4      -2.1230      1.00000
      5       0.2546      1.00000
      6       6.1703      1.00000
      7       7.2961      1.00000
      8      17.2089      0.00000
      9      21.7842      0.00000
     10      31.3096      0.00000
     11      34.0300      0.00000
     12      39.4372      0.00000
     13      41.6677      0.00000
     14      45.1395      0.00000
     15      50.5235      0.00000
     16      53.0451      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -28.6842      1.00000
      2     -10.5607      1.00000
      3      -6.4679      1.00000
      4      -0.9375      1.00000
      5       2.3081      1.00000
      6       3.8510      1.00000
      7       6.8377      1.00000
      8      20.8516      0.00000
      9      24.5913      0.00000
     10      27.9650      0.00000
     11      36.2863      0.00000
     12      39.0927      0.00000
     13      44.1098      0.00000
     14      44.3565      0.00000
     15      48.6527      0.00000
     16      50.4226      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -27.4668      1.00000
      2      -8.6143      1.00000
      3      -5.1474      1.00000
      4      -2.6039      1.00000
      5       1.2064      1.00000
      6       3.2634      1.00000
      7       6.3639      1.00000
      8      18.7843      0.00000
      9      27.0895      0.00000
     10      35.5199      0.00000
     11      36.9184      0.00000
     12      38.4229      0.00000
     13      41.4693      0.00000
     14      43.8529      0.00000
     15      46.2701      0.00000
     16      47.6078      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -27.7800      1.00000
      2      -9.1881      1.00000
      3      -5.7102      1.00000
      4      -2.9520      1.00000
      5      -0.2093      1.00000
      6       2.6383      1.00000
      7       7.2244      1.00000
      8      22.9844      0.00000
      9      30.0585      0.00000
     10      34.9932      0.00000
     11      37.5748      0.00000
     12      40.9887      0.00000
     13      42.4960      0.00000
     14      45.6323      0.00000
     15      45.8384      0.00000
     16      48.2211      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -27.1458      1.00000
      2      -9.7677      1.00000
      3      -5.9316      1.00000
      4      -4.2596      1.00000
      5      -3.0982      1.00000
      6       2.0776      1.00000
      7       7.5596      1.00000
      8      23.4364      0.00000
      9      35.2189      0.00000
     10      39.3284      0.00000
     11      41.3692      0.00000
     12      42.1446      0.00000
     13      42.7344      0.00000
     14      43.5892      0.00000
     15      45.8554      0.00000
     16      46.0917      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
*******   0.000  -0.000   0.000   0.000   0.000  66.590   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000 *******   0.000   0.000   0.000   0.000   0.000  66.473   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 *******   0.000  -0.000   0.000  -0.000   0.000  66.590   0.000   0.000   0.000   0.000   0.000
 66.590   0.000   0.000   0.000  -0.000   0.000 -38.354   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  66.473   0.000  -0.000   0.000  -0.000   0.000 -37.915   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  66.590   0.000   0.000   0.000   0.000   0.000 -38.354   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000 -45.457   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000 -45.556   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   9.107   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   9.082   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
*******   0.000  -0.000   0.000  -0.000   0.000  66.590   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000 *******   0.000   0.000   0.000   0.000   0.000  66.474   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000 *******   0.000  -0.000   0.000  -0.000   0.000  66.590   0.000   0.000   0.000   0.000   0.000
 66.590   0.000   0.000   0.000  -0.000   0.000 -38.354   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  66.474   0.000  -0.000   0.000  -0.000   0.000 -37.915   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  66.590   0.000  -0.000   0.000   0.000   0.000 -38.354   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000 -45.457   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000 -45.557   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   9.107   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   9.082   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  0.172   0.000   0.000   0.134  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.354   0.000   0.000  -0.289   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.172   0.000  -0.000   0.134   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.134   0.000   0.000   0.356   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.289   0.000   0.000   0.298   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.134   0.000  -0.000   0.356   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.034  -0.000   0.000  -0.000   0.000  -0.213   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.064   0.000   0.000   0.000   0.000  -0.505  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.095   0.000   0.000   0.000   0.000  -0.664  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.064  -0.000   0.000   0.000  -0.000  -0.505   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.021  -0.000   0.000   0.000  -0.000   0.033
  0.000   0.000   0.000   0.000   0.000   0.000  -0.213   0.000   0.000   0.000  -0.000  10.147   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.505   0.000   0.000  -0.000   0.000  20.634  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.664  -0.000   0.000   0.000  -0.000  22.154  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.505   0.000   0.000   0.000  -0.000  20.634  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.033  -0.000  -0.000   0.000  -0.000   2.007
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.167   0.000   0.000   0.000   0.000   0.957  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.230  -0.000   0.000   0.000   0.000   3.043  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.804   1.474   5.530   7.808
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time    0.0060: real time    0.0061
    FORLOC:  cpu time    0.0020: real time    0.0048
    FORNL :  cpu time    0.0420: real time    0.0565
    STRESS:  cpu time    0.1170: real time    0.1279
    FORCOR:  cpu time    0.0070: real time    0.0101
    FORHAR:  cpu time    0.0010: real time    0.0031
    MIXING:  cpu time    0.0010: real time    0.0014
    OFIELD:  cpu time    0.0030: real time    0.0096

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   189.69386   189.69386   189.69386
  Ewald    -812.09422  -812.09422  -136.80268    -0.00000     0.00000     0.00000
  Hartree    20.67512    20.67512    81.78835    -0.00000    -0.00000    -0.00000
  E(xc)     -67.80511   -67.80511   -68.29805    -0.00000     0.00000     0.00000
  Local     215.33944   215.33944  -204.07368     0.00000     0.00000     0.00000
  n-local   -76.65790   -22.49031   221.38845   182.82787    -2.30940    80.94204
  augment   104.87873   104.87873   106.96421     0.00000    -0.00000     0.00000
  Kinetic   327.96894   310.11895   211.44633   -33.79893    11.43401   -30.21273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -79.84234   -79.84234   402.10679     0.00000    -0.00000    -0.00000
  in kB  -12353.08821-12353.08821 62213.36307     0.00000    -0.00000    -0.00000
  external pressure =    12502.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       10.36
      direct lattice vectors                 reciprocal lattice vectors
     1.730000000  1.730000000  0.000000000     0.289017341  0.289017341  0.000000000
    -1.730000000  1.730000000  0.000000000    -0.289017341  0.289017341  0.000000000
     0.000000000  0.000000000  1.730000000     0.000000000  0.000000000  0.578034682

  length of vectors
     2.446589463  2.446589463  1.730000000     0.408732243  0.408732243  0.578034682


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.181E-15 0.492E-13 -.273E-29   0.103E-14 -.144E-14 -.120E-13   0.000E+00 0.000E+00 0.000E+00   0.312E-13 0.103E-12 -.602E-29
 -----------------------------------------------------------------------------------------------
   -.181E-15 0.492E-13 -.273E-29   0.103E-14 -.144E-14 -.120E-13   0.000E+00 0.000E+00 0.000E+00   0.312E-13 0.103E-12 -.602E-29
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       711.33751372 eV

  energy  without entropy=      711.33751372  energy(sigma->0) =      711.33751372
 


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


    POTLOK:  cpu time    0.0130: real time    0.0171


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    2.1977: real time    2.6047
    4ORBIT:  cpu time    0.0020: real time    0.0072
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.804   1.474   5.530   7.808
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000  -0.000  -0.000
 
 BZINTS: Fermi energy: 11.577775; 14.000000 electrons
         Band energy: -55.092539;  BLOECHL correction: -0.111996

 total amount of memory used by VASP on root node    32043. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        948. kBytes
   fftplans  :        226. kBytes
   grid      :        677. kBytes
   one-center:         31. kBytes
   wavefun   :        161. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.949
                            User time (sec):        2.602
                          System time (sec):        0.347
                         Elapsed time (sec):        3.979
  
                   Maximum memory used (kb):       33804.
                   Average memory used (kb):           0.
  
                          Minor page faults:         9782
                          Major page faults:            0
                 Voluntary context switches:        32158
