File: vasp.OUTCAR

package info (click to toggle)
pymol 3.1.0%2Bdfsg-1
links: PTS, VCS
area: main
in suites: forky, sid, trixie
size: 74,084 kB
sloc: cpp: 482,660; python: 89,328; ansic: 29,512; javascript: 6,792; sh: 84; makefile: 25
file content (6927 lines) | stat: -rw-r--r-- 278,705 bytes
 vasp.5.3.5 31Mar14 (build Sep 19 2014 09:35:15) complex                        
  
 executed on             LinuxIFC date 2015.04.24  21:57:37
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 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 O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
 
 
 POSCAR:  C  O                                   
  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  0.500  0.500  0.412-   2 1.36
   2  0.500  0.500  0.588-   1 1.36
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     6.5000000000
 C/A-ratio  =     1.1846153846
  
  Lattice vectors:
  
 A1 = (   6.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   7.7000000000)


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  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


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  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.
 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     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   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  88200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3716
   dimension x,y,z NGX =    42 NGY =   42 NGZ =   50
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=  100
   support grid    NGXF=    84 NGYF=   84 NGZF=  100
   ions per type =               1   1
 NGX,Y,Z   is equivalent  to a cutoff of  10.74, 10.74, 10.80 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.48, 21.48, 21.59 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    42 NGY =   42 NGZ =   50
 SYSTEM =  unknown system                          
 POSCAR =   C  O                                   

 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  =      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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  10.60 10.60 12.56*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =     20    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     20    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=  -0.966E-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 =  12.01 16.00
  Ionic Valenz
   ZVAL   =   4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      10.0000    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 =     1;   SIGMA  =   0.20  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     162.66      1097.70
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.512825  0.969098  3.578186  0.262989
  Thomas-Fermi vector in A             =   1.526998
 
 Write flags
   LWAVE  =      T    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 =      0    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
 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            7
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.41163636
   0.50000000  0.50000000  0.58836364
 
 position of ions in cartesian coordinates  (Angst):
   3.25000000  3.25000000  3.16960000
   3.25000000  3.25000000  4.53040000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    5957

 maximum and minimum number of plane-waves per node :      5957     5957

 maximum number of plane-waves:      5957
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   12
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -12

 NGX is ok and might be reduce to  42
 NGY is ok and might be reduce to  42
 NGZ is ok and might be reduce to  50

 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    51227. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        953. kBytes
   fftplans  :       6407. kBytes
   grid      :      13575. kBytes
   one-center:          6. kBytes
   wavefun   :        286. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 25
  (NGX  = 84   NGY  = 84   NGZ  =100)
  gives a total of  11025 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          854 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.258
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.29: real time    0.29

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8597799E+02  (-0.2404154E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -445.23952539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.34947979
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01830378
  eigenvalues    EBANDS =       -47.69445420
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =        85.97799322 eV

  energy without entropy =       85.95968945  energy(sigma->0) =       85.97189196


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




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


     EDDAV:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8422290E+02  (-0.8302825E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -445.23952539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.34947979
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -131.91065102
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         1.75508844 eV

  energy without entropy =        1.74349263  energy(sigma->0) =        1.75122317


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




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


     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.09

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1538017E+02  (-0.1536003E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -445.23952539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.34947979
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -147.29082331
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62508386 eV

  energy without entropy =      -13.63667967  energy(sigma->0) =      -13.62894913


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




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


     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.09

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1547804E+00  (-0.1547404E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -445.23952539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.34947979
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -147.44560373
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77986428 eV

  energy without entropy =      -13.79146009  energy(sigma->0) =      -13.78372955


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




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


     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1686231E-02  (-0.1686229E-02)
 number of electron      10.0000023 magnetization 
 augmentation part        0.6545793 magnetization 

 Broyden mixing:
  rms(total) = 0.60460E+00    rms(broyden)= 0.60303E+00
  rms(prec ) = 0.90478E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -445.23952539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.34947979
  PAW double counting   =       455.07152327     -457.43959975
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -147.44728996
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78155051 eV

  energy without entropy =      -13.79314632  energy(sigma->0) =      -13.78541578


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




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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3320499E+00  (-0.1110419E+01)
 number of electron      10.0000016 magnetization 
 augmentation part        0.4984261 magnetization 

 Broyden mixing:
  rms(total) = 0.46643E+00    rms(broyden)= 0.46575E+00
  rms(prec ) = 0.68306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -457.03076024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.02398591
  PAW double counting   =       531.36985596     -533.83491922
  entropy T*S    EENTRO =         0.04141543
  eigenvalues    EBANDS =      -135.93134413
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.44950057 eV

  energy without entropy =      -13.49091601  energy(sigma->0) =      -13.46330572


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




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


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2805287E+00  (-0.3168564E+00)
 number of electron      10.0000019 magnetization 
 augmentation part        0.5668055 magnetization 

 Broyden mixing:
  rms(total) = 0.18920E+00    rms(broyden)= 0.18907E+00
  rms(prec ) = 0.23791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4901
  2.4149  0.5653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -453.47941057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.83295265
  PAW double counting   =       547.20068511     -549.55766500
  entropy T*S    EENTRO =         0.01159613
  eigenvalues    EBANDS =      -139.08939596
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.16897192 eV

  energy without entropy =      -13.18056805  energy(sigma->0) =      -13.17283730


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




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


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3295865E-01  (-0.1828739E-01)
 number of electron      10.0000019 magnetization 
 augmentation part        0.5669586 magnetization 

 Broyden mixing:
  rms(total) = 0.38865E-01    rms(broyden)= 0.38792E-01
  rms(prec ) = 0.59690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2730
  0.5720  0.8220  2.4251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.07916232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.00761130
  PAW double counting   =       619.28647934     -621.55312898
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.72167414
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13601327 eV

  energy without entropy =      -13.14760908  energy(sigma->0) =      -13.13987854


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




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


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.1033258E-02  (-0.1447805E-02)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5620493 magnetization 

 Broyden mixing:
  rms(total) = 0.12857E-01    rms(broyden)= 0.12827E-01
  rms(prec ) = 0.20413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4691
  0.5713  0.9300  2.1876  2.1876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.45370854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.02200526
  PAW double counting   =       619.41445177     -621.68022989
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.36136014
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13498001 eV

  energy without entropy =      -13.14657582  energy(sigma->0) =      -13.13884528


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




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


    POTLOK:  cpu time    0.21: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2002191E-02  (-0.1709769E-03)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5615178 magnetization 

 Broyden mixing:
  rms(total) = 0.33629E-02    rms(broyden)= 0.33536E-02
  rms(prec ) = 0.84045E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3821
  2.4417  2.0813  0.5710  0.9082  0.9082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.66575562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.02618697
  PAW double counting   =       618.65525290     -620.91466576
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.16186221
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13698220 eV

  energy without entropy =      -13.14857801  energy(sigma->0) =      -13.14084747


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




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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8105178E-03  (-0.1310874E-04)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5615456 magnetization 

 Broyden mixing:
  rms(total) = 0.23840E-02    rms(broyden)= 0.23835E-02
  rms(prec ) = 0.59437E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5049
  2.4877  2.4877  0.5712  0.9391  1.2718  1.2718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.72343054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.02824545
  PAW double counting   =       618.57896324     -620.83702576
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.10840664
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13779272 eV

  energy without entropy =      -13.14938853  energy(sigma->0) =      -13.14165799


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




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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1409627E-02  (-0.2398420E-04)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5614641 magnetization 

 Broyden mixing:
  rms(total) = 0.10764E-02    rms(broyden)= 0.10762E-02
  rms(prec ) = 0.21601E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6431
  3.5893  2.4385  1.9407  0.5711  0.9537  1.0041  1.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.78604135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.03022367
  PAW double counting   =       617.74350033     -620.00115143
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.04959510
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13920234 eV

  energy without entropy =      -13.15079816  energy(sigma->0) =      -13.14306761


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




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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3444684E-03  (-0.3824408E-05)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5614562 magnetization 

 Broyden mixing:
  rms(total) = 0.66829E-03    rms(broyden)= 0.66810E-03
  rms(prec ) = 0.11767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9926
  5.1311  2.9948  2.3112  1.9591  0.5711  0.9402  1.0166  1.0166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.79342171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.03042274
  PAW double counting   =       617.72626473     -619.98404441
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.04262969
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13954681 eV

  energy without entropy =      -13.15114262  energy(sigma->0) =      -13.14341208


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




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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1970410E-03  (-0.3049639E-05)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5614819 magnetization 

 Broyden mixing:
  rms(total) = 0.28802E-03    rms(broyden)= 0.28791E-03
  rms(prec ) = 0.44838E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8413
  5.1777  2.9017  2.3665  1.9278  0.5711  1.0076  1.0076  0.9439  0.6678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.77730390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.02929388
  PAW double counting   =       617.90120853     -620.15922034
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.05758356
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13974385 eV

  energy without entropy =      -13.15133967  energy(sigma->0) =      -13.14360912


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




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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.28: real time    0.28

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4096035E-05  (-0.5935249E-07)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5614819 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.82129582
  -Hartree energ DENC   =      -456.77620948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.02930534
  PAW double counting   =       617.93000275     -620.18797194
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.05873614
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13974795 eV

  energy without entropy =      -13.15134376  energy(sigma->0) =      -13.14361322


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -62.2261       2 -82.3682
 
 
 
 E-fermi :  -8.7519     XC(G=0):  -1.7897     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9351      2.00000
      2     -13.8071      2.00000
      3      -9.6835      2.00000
      4      -9.6835      2.00000
      5      -8.9202      2.00000
      6      -3.3910     -0.00000
      7      -3.3910     -0.00000
      8      -0.2866      0.00000
      9       1.6255      0.00000
     10       2.0924      0.00000
     11       2.6375      0.00000
     12       3.0550      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
 10.421  13.864   0.000   0.014   0.000  -0.000  -0.044  -0.000
 13.864  18.444   0.000   0.019   0.000  -0.000  -0.058  -0.000
  0.000   0.000  -4.596  -0.000  -0.000   9.016   0.000   0.000
  0.014   0.019  -0.000  -4.578   0.000   0.000   8.977  -0.000
  0.000   0.000  -0.000   0.000  -4.596   0.000  -0.000   9.016
 -0.000  -0.000   9.016   0.000   0.000 -19.837  -0.000  -0.000
 -0.044  -0.058   0.000   8.977  -0.000  -0.000 -19.748   0.000
 -0.000  -0.000   0.000  -0.000   9.016  -0.000   0.000 -19.837
 total augmentation occupancy for first ion, spin component:           1
  3.792  -1.251   0.000   0.951   0.000   0.000   0.160   0.000
 -1.251   0.817   0.000  -0.904   0.000   0.000  -0.103   0.000
  0.000   0.000   0.627   0.000   0.000   0.034   0.000   0.000
  0.951  -0.904   0.000   1.564  -0.000  -0.000   0.120   0.000
  0.000   0.000   0.000  -0.000   0.627   0.000   0.000   0.034
  0.000   0.000   0.034  -0.000   0.000   0.002   0.000   0.000
  0.160  -0.103  -0.000   0.120   0.000   0.000   0.013   0.000
 -0.000   0.000   0.000   0.000   0.034   0.000   0.000   0.002


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.20: real time    0.20
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -83.90377   -83.90377   129.98626     0.00000    -0.00000     0.00000
  Hartree   127.94097   127.94097   200.87752    -0.00000    -0.00000    -0.00000
  E(xc)     -42.54967   -42.54967   -41.52206    -0.00000    -0.00000    -0.00000
  Local    -177.03879  -177.03879  -456.04462     0.00000    -0.00000     0.00000
  n-local   -16.02897   -16.02897   -23.70827     0.00000    -0.00000     0.00000
  augment     6.01298     6.01298     5.90225    -0.00000     0.00000     0.00000
  Kinetic   183.44546   183.44548   166.52025    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77863    -0.77863   -16.64553     0.00000     0.00000    -0.00000
  in kB      -3.83466    -3.83466   -81.97675     0.00000     0.00000    -0.00000
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.540E-13 0.617E-13 0.169E+03   -.134E-16 -.480E-16 -.183E+03   0.000E+00 0.000E+00 0.261E+02   -.964E-14 -.131E-13 0.220E-02
   0.294E-12 -.103E-11 -.149E+03   0.536E-16 0.174E-15 0.183E+03   0.000E+00 0.000E+00 -.453E+02   -.405E-13 -.651E-13 -.110E-01
 -----------------------------------------------------------------------------------------------
   0.348E-12 -.970E-12 0.192E+02   0.402E-16 0.126E-15 0.000E+00   0.000E+00 0.000E+00 -.192E+02   -.501E-13 -.781E-13 -.885E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.16960         0.000000      0.000000     11.776562
      3.25000      3.25000      4.53040         0.000000      0.000000    -11.776562
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.001747


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.13974795 eV

  energy  without entropy=      -13.15134376  energy(sigma->0) =      -13.14361322
 


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


    POTLOK:  cpu time    0.20: real time    0.20


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




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


    WAVPRE:  cpu time    0.04: real time    0.04
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    5.05: real time    5.05


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


    POTLOK:  cpu time    0.24: real time    0.24
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9067983E+03  (-0.2871832E+03)
 number of electron      10.0000012 magnetization 
 augmentation part        1.6018092 magnetization 

 Broyden mixing:
  rms(total) = 0.27014E+02    rms(broyden)= 0.27013E+02
  rms(prec ) = 0.27050E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -616.60305627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.43333571
  PAW double counting   =       617.97428135     -620.23208799
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -357.79845971
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       893.65859013 eV

  energy without entropy =      893.64699432  energy(sigma->0) =      893.65472486


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




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


    POTLOK:  cpu time    0.23: real time    0.24
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3290165E+01  (-0.9939610E+01)
 number of electron      10.0000015 magnetization 
 augmentation part        1.6536388 magnetization 

 Broyden mixing:
  rms(total) = 0.92345E+01    rms(broyden)= 0.92337E+01
  rms(prec ) = 0.93211E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5044
  1.5044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -615.44941627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.54330543
  PAW double counting   =     31996.65773954   -32001.92961532
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -359.33816578
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       890.36842465 eV

  energy without entropy =      890.35682884  energy(sigma->0) =      890.36455938


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




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.41: real time    0.41

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.6305794E+01  (-0.1131571E+01)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5871833 magnetization 

 Broyden mixing:
  rms(total) = 0.22657E+01    rms(broyden)= 0.22656E+01
  rms(prec ) = 0.23079E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2745
  1.2745  1.2745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -637.07700960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.13296215
  PAW double counting   =     66202.40854756   -66211.98746481
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -328.68739354
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       896.67421880 eV

  energy without entropy =      896.66262299  energy(sigma->0) =      896.67035353


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




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.43: real time    0.43
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.13: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.66

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.2337905E+00  (-0.1197594E-01)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5840780 magnetization 

 Broyden mixing:
  rms(total) = 0.10074E+01    rms(broyden)= 0.10074E+01
  rms(prec ) = 0.10627E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7937
  0.9936  1.7788  2.6086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -630.52316703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        45.98602860
  PAW double counting   =     55759.26693009   -55769.19457809
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -334.51178131
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       896.90800930 eV

  energy without entropy =      896.89641349  energy(sigma->0) =      896.90414403


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




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.34: real time    0.34
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.50: real time    0.50

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.3297351E+00  (-0.3830709E-01)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5639993 magnetization 

 Broyden mixing:
  rms(total) = 0.82669E+00    rms(broyden)= 0.82664E+00
  rms(prec ) = 0.82941E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5162
  2.3966  1.5177  1.1836  0.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -620.28186680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.08549911
  PAW double counting   =     42266.22995299   -42277.49843366
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -343.18198431
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.23774436 eV

  energy without entropy =      897.22614855  energy(sigma->0) =      897.23387909


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




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.37: real time    0.37

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1004424E-01  (-0.3719804E-02)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5615287 magnetization 

 Broyden mixing:
  rms(total) = 0.14037E+00    rms(broyden)= 0.14035E+00
  rms(prec ) = 0.15070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7847
  2.5438  2.5438  1.7029  0.9886  1.1442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -621.56854817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.14414782
  PAW double counting   =     47568.04583332   -47579.29172391
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -341.98658598
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.22770012 eV

  energy without entropy =      897.21610431  energy(sigma->0) =      897.22383485


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




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2166846E-03  (-0.1240688E-02)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5621036 magnetization 

 Broyden mixing:
  rms(total) = 0.98209E-02    rms(broyden)= 0.98178E-02
  rms(prec ) = 0.26908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7365
  2.9404  1.8098  1.8098  1.8437  1.0077  1.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -618.84749784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.06832705
  PAW double counting   =     47380.06968379   -47391.20654813
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -344.74105848
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.22748344 eV

  energy without entropy =      897.21588763  energy(sigma->0) =      897.22361817


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




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3906150E-02  (-0.5205190E-03)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5622003 magnetization 

 Broyden mixing:
  rms(total) = 0.88619E-01    rms(broyden)= 0.88618E-01
  rms(prec ) = 0.89664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8047
  3.4916  2.5819  1.6902  0.9663  1.0515  1.4258  1.4258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -617.73110033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.03750350
  PAW double counting   =     47153.46555117   -47164.56863559
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -345.86431851
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.22357729 eV

  energy without entropy =      897.21198148  energy(sigma->0) =      897.21971202


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




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1822218E-02  (-0.1417821E-03)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5620255 magnetization 

 Broyden mixing:
  rms(total) = 0.24781E-01    rms(broyden)= 0.24781E-01
  rms(prec ) = 0.25640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8503
  3.8846  2.5140  1.9151  1.9151  1.3249  1.3249  0.9257  0.9980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -617.61612656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.03377317
  PAW double counting   =     47823.46844403   -47834.55400469
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -345.99490792
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.22175507 eV

  energy without entropy =      897.21015926  energy(sigma->0) =      897.21788980


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




----------------------------------------- Iteration    2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9894186E-03  (-0.9531939E-04)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5620166 magnetization 

 Broyden mixing:
  rms(total) = 0.60593E-02    rms(broyden)= 0.60592E-02
  rms(prec ) = 0.66489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1371
  6.1156  3.1174  2.4630  1.5950  1.5950  0.9668  0.9668  1.2072  1.2072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -617.51995595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.02961774
  PAW double counting   =     47597.49945997   -47608.59396423
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -346.07896892
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.22076565 eV

  energy without entropy =      897.20916984  energy(sigma->0) =      897.21690038


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




----------------------------------------- Iteration    2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3202836E-03  (-0.5289591E-04)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5620196 magnetization 

 Broyden mixing:
  rms(total) = 0.50529E-02    rms(broyden)= 0.50528E-02
  rms(prec ) = 0.51582E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3181
  6.9253  3.4795  2.8993  2.4309  1.7787  1.3405  1.3405  1.0052  0.9982  0.9830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -617.50383256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.02842383
  PAW double counting   =     47566.30031668   -47577.40069452
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -346.08834511
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.22044537 eV

  energy without entropy =      897.20884956  energy(sigma->0) =      897.21658010


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




----------------------------------------- Iteration    2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.26: real time    0.27
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4480063E-04  (-0.9429560E-05)
 number of electron      10.0000015 magnetization 
 augmentation part        1.5620196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =      1245.13941970
  -Hartree energ DENC   =      -617.46108512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        46.02644997
  PAW double counting   =     47607.30495332   -47618.40457849
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -346.12991616
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       897.22040057 eV

  energy without entropy =      897.20880476  energy(sigma->0) =      897.21653530


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1-111.0089       2-117.4652
 
 
 
 E-fermi :  -2.7728     XC(G=0):  -3.2207     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.6083      2.00000
      2     -47.6083      2.00000
      3     -44.5365      2.00000
      4     -30.3706      2.00000
      5      -2.9412      2.00000
      6      -1.6592     -0.00000
      7      -1.5679     -0.00000
      8      -1.5679     -0.00000
      9       0.1038     -0.00000
     10       0.4300     -0.00000
     11       1.1376     -0.00000
     12       2.7653      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
 13.933  18.598  -0.000   0.120  -0.000   0.000  -0.417   0.000
 18.598  24.824  -0.000   0.158  -0.000   0.000  -0.552   0.000
 -0.000  -0.000  -7.043  -0.000   0.000  13.494   0.000  -0.000
  0.120   0.158  -0.000  -6.924  -0.000   0.000  13.286   0.000
 -0.000  -0.000   0.000  -0.000  -7.043  -0.000   0.000  13.494
  0.000   0.000  13.494   0.000  -0.000 -28.137  -0.000   0.000
 -0.417  -0.552   0.000  13.286   0.000  -0.000 -27.770  -0.000
  0.000   0.000  -0.000   0.000  13.494   0.000  -0.000 -28.137
 total augmentation occupancy for first ion, spin component:           1
241.695 *******   0.000  15.921  -0.000   0.000  -4.056  -0.000
******* 156.511   0.000 -11.855  -0.000   0.000   3.054  -0.000
  0.000   0.000   1.118   0.000   0.000  -0.459   0.000   0.000
 15.921 -11.855   0.000   1.646   0.000   0.000  -0.409   0.000
 -0.000   0.000   0.000   0.000   1.118   0.000  -0.000  -0.459
  0.000   0.000  -0.459   0.000   0.000   0.188   0.000   0.000
 -4.056   3.054   0.000  -0.409  -0.000   0.000   0.103   0.000
  0.000  -0.000   0.000   0.000  -0.459   0.000   0.000   0.188


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


    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.21: real time    0.21
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -80.46374   -80.46374  1406.06563    -0.00000    -0.00000    -0.00000
  Hartree   218.25789   218.25789   180.95674    -0.00000    -0.00000    -0.00000
  E(xc)     -50.38594   -50.38594   -50.25262    -0.00000     0.00000    -0.00000
  Local    -302.49713  -302.49713  -261.24660    -0.00000     0.00000    -0.00000
  n-local   -19.44758   -19.44758   -44.74095    -0.00000    -0.00000     0.00000
  augment    10.89638    10.89638    18.31925    -0.00000     0.00000    -0.00000
  Kinetic   216.70581   216.70581   217.66679     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.59117    -5.59117  1468.11137     0.00000     0.00000    -0.00000
  in kB     -27.53571   -27.53571  7230.23057     0.00000     0.00000    -0.00000
  external pressure =     2391.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E-12 0.824E-12 0.195E+03   0.415E-16 0.116E-15 -.685E+04   0.000E+00 -.129E-25 0.104E+03   -.241E-13 -.279E-13 0.103E-02
   0.511E-12 0.445E-12 -.201E+03   -.128E-17 0.106E-16 0.685E+04   0.000E+00 0.194E-25 -.974E+02   -.536E-13 -.564E-13 0.506E-02
 -----------------------------------------------------------------------------------------------
   0.741E-12 0.127E-11 -.634E+01   0.402E-16 0.126E-15 0.000E+00   0.000E+00 0.646E-26 0.633E+01   -.777E-13 -.842E-13 0.609E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.73773         0.000000      0.000000  -6555.846565
      3.25000      3.25000      3.96227         0.000000     -0.000000   6555.846565
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.006487


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       897.22040057 eV

  energy  without entropy=      897.20880476  energy(sigma->0) =      897.21653530
 
 d Force =-0.3717900E+04[-0.745E+04, 0.134E+02]  d Energy =-0.9103601E+03-0.281E+04
 d Force =-0.3998124E+04[-0.779E+04,-0.208E+03]  d Ewald  =-0.1282961E+04-0.272E+04


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


    POTLOK:  cpu time    0.22: real time    0.22


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


 Steepest descent step on ions:
 trial-energy change:  910.360149  1 .order 3717.899610  -13.381298 7449.180519
  (g-gl).g = 0.134E+02      g.g   = 0.134E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.134E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.00179  (harmonic =   0.00179) maximal distance =0.00101873
 next E    =   -13.151745   (d E  =  -0.01200)


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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    5.33: real time    5.33


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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9120496E+03  (-0.2385871E+03)
 number of electron      10.0000019 magnetization 
 augmentation part        0.6233348 magnetization 

 Broyden mixing:
  rms(total) = 0.13098E+02    rms(broyden)= 0.13096E+02
  rms(prec ) = 0.13181E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -413.90157357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.42766494
  PAW double counting   =     47624.40864185   -47635.50735533
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.55370949
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.82917220 eV

  energy without entropy =      -14.84076801  energy(sigma->0) =      -14.83303747


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




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.4012008E+01  (-0.1013130E+02)
 number of electron      10.0000022 magnetization 
 augmentation part        0.6412150 magnetization 

 Broyden mixing:
  rms(total) = 0.84987E+01    rms(broyden)= 0.84986E+01
  rms(prec ) = 0.86005E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7371
  2.7371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -409.65514824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.35235844
  PAW double counting   =     20161.83908790   -20169.03122851
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -182.64340904
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -18.84118003 eV

  energy without entropy =      -18.85277584  energy(sigma->0) =      -18.84504530


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




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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3874312E+01  (-0.1272735E+02)
 number of electron      10.0000000 magnetization 
 augmentation part        0.1860954 magnetization 

 Broyden mixing:
  rms(total) = 0.23629E+01    rms(broyden)= 0.23606E+01
  rms(prec ) = 0.38819E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5856
  2.6701  0.5010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -465.89536790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.10188557
  PAW double counting   =       550.24143536     -552.40444865
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -138.05615548
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -22.71549170 eV

  energy without entropy =      -22.72708751  energy(sigma->0) =      -22.71935697


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




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.9673983E+01  (-0.6197455E+01)
 number of electron      10.0000016 magnetization 
 augmentation part        0.5045130 magnetization 

 Broyden mixing:
  rms(total) = 0.64212E+00    rms(broyden)= 0.63893E+00
  rms(prec ) = 0.80630E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3040
  2.5461  0.7975  0.5684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -447.18318037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.11030649
  PAW double counting   =       489.93239851     -491.84398597
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -146.35420718
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.04150910 eV

  energy without entropy =      -13.05310491  energy(sigma->0) =      -13.04537437


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1329339E+00  (-0.4871819E+00)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5746159 magnetization 

 Broyden mixing:
  rms(total) = 0.17617E+00    rms(broyden)= 0.17480E+00
  rms(prec ) = 0.28857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2140
  2.5248  0.8943  0.8943  0.5424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -446.19350795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.83860495
  PAW double counting   =       604.92791819     -607.07229330
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -146.97232432
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.17444302 eV

  energy without entropy =      -13.18603883  energy(sigma->0) =      -13.17830829


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




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.37: real time    0.37

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4171920E-01  (-0.2894108E-01)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5578328 magnetization 

 Broyden mixing:
  rms(total) = 0.87187E-01    rms(broyden)= 0.87139E-01
  rms(prec ) = 0.17509E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3722
  2.4761  1.9715  0.5673  1.0483  0.7976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -450.21596151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        38.93368151
  PAW double counting   =       630.71377270     -632.94975774
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -142.91161819
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13272381 eV

  energy without entropy =      -13.14431963  energy(sigma->0) =      -13.13658908


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




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5627985E-02  (-0.1114427E-01)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5593185 magnetization 

 Broyden mixing:
  rms(total) = 0.49523E-01    rms(broyden)= 0.49518E-01
  rms(prec ) = 0.94836E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3841
  2.5355  1.6690  1.6690  0.5605  0.9170  0.9534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -454.50806928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.00418531
  PAW double counting   =       633.30836171     -635.58536852
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =      -138.64336448
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.12709583 eV

  energy without entropy =      -13.13869165  energy(sigma->0) =      -13.13096110


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




----------------------------------------- Iteration    3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.9784396E-02  (-0.4936048E-02)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5661251 magnetization 

 Broyden mixing:
  rms(total) = 0.26812E-01    rms(broyden)= 0.26720E-01
  rms(prec ) = 0.55959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4842
  2.5874  2.2220  2.2220  0.5598  0.8772  0.8772  1.0441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -455.17841729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.00190892
  PAW double counting   =       623.54596645     -625.81542993
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -137.98806779
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.13688023 eV

  energy without entropy =      -13.14847604  energy(sigma->0) =      -13.14074550


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




----------------------------------------- Iteration    3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1377780E-01  (-0.6531204E-03)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5648834 magnetization 

 Broyden mixing:
  rms(total) = 0.18880E-01    rms(broyden)= 0.18877E-01
  rms(prec ) = 0.31256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6439
  4.1203  2.5172  0.5605  1.5259  1.5259  0.8707  1.0154  1.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -456.70291777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.04298414
  PAW double counting   =       619.17515483     -621.44193135
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.52110729
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15065803 eV

  energy without entropy =      -13.16225384  energy(sigma->0) =      -13.15452330


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




----------------------------------------- Iteration    3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5736472E-02  (-0.7057700E-03)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5612842 magnetization 

 Broyden mixing:
  rms(total) = 0.65331E-02    rms(broyden)= 0.64877E-02
  rms(prec ) = 0.12591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7262
  4.5060  2.3198  2.3198  1.7716  0.5605  1.2742  0.9756  0.9756  0.8327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -457.30929170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.06065754
  PAW double counting   =       619.76590837     -622.03052943
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -135.94029870
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15639450 eV

  energy without entropy =      -13.16799031  energy(sigma->0) =      -13.16025977


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




----------------------------------------- Iteration    3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5603257E-02  (-0.1156490E-03)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5613417 magnetization 

 Broyden mixing:
  rms(total) = 0.68653E-02    rms(broyden)= 0.68643E-02
  rms(prec ) = 0.95770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8025
  4.7590  3.2812  2.4836  1.7673  0.5605  1.2220  1.2220  0.9430  0.9430  0.8438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -457.19407888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.04717728
  PAW double counting   =       617.39348576     -619.64757416
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.05816717
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.16199775 eV

  energy without entropy =      -13.17359357  energy(sigma->0) =      -13.16586303


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




----------------------------------------- Iteration    3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1340526E-02  (-0.6094822E-04)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5622613 magnetization 

 Broyden mixing:
  rms(total) = 0.17463E-02    rms(broyden)= 0.17383E-02
  rms(prec ) = 0.26367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8675
  5.1470  3.5214  2.4924  1.8684  1.8684  0.5605  1.2135  0.8601  1.0124  1.0124
  0.9859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -457.05947713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.03835764
  PAW double counting   =       619.76842353     -622.02503477
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.18276697
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.16333828 eV

  energy without entropy =      -13.17493409  energy(sigma->0) =      -13.16720355


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




----------------------------------------- Iteration    3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2890543E-03  (-0.6930109E-05)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5622919 magnetization 

 Broyden mixing:
  rms(total) = 0.15511E-02    rms(broyden)= 0.15503E-02
  rms(prec ) = 0.23384E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8994
  5.4630  3.8046  2.4770  2.4770  1.7964  0.5605  1.2568  1.2568  0.9463  0.9463
  0.8549  0.9530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -457.06963031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.03913575
  PAW double counting   =       619.25151138     -621.51078094
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.17102263
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.16362734 eV

  energy without entropy =      -13.17522315  energy(sigma->0) =      -13.16749261


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




----------------------------------------- Iteration    3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.30: real time    0.30

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6023630E-04  (-0.2293226E-05)
 number of electron      10.0000018 magnetization 
 augmentation part        0.5622919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.44799793
  -Hartree energ DENC   =      -457.08247355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.03948776
  PAW double counting   =       619.26870120     -621.52845301
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.15810937
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.16368757 eV

  energy without entropy =      -13.17528338  energy(sigma->0) =      -13.16755284


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -62.2167       2 -82.3757
 
 
 
 E-fermi :  -8.7510     XC(G=0):  -1.7913     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9598      2.00000
      2     -13.8052      2.00000
      3      -9.6973      2.00000
      4      -9.6973      2.00000
      5      -8.9193      2.00000
      6      -3.3787     -0.00000
      7      -3.3787     -0.00000
      8      -0.2828      0.00000
      9       1.6224      0.00000
     10       2.0864      0.00000
     11       2.6092      0.00000
     12       3.0524      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
 10.421  13.864   0.000   0.014   0.000  -0.000  -0.044  -0.000
 13.864  18.443   0.000   0.019   0.000  -0.000  -0.058  -0.000
  0.000   0.000  -4.596   0.000  -0.000   9.015  -0.000   0.000
  0.014   0.019   0.000  -4.578  -0.000  -0.000   8.975   0.000
  0.000   0.000  -0.000  -0.000  -4.596   0.000   0.000   9.015
 -0.000  -0.000   9.015  -0.000   0.000 -19.834   0.000  -0.000
 -0.044  -0.058  -0.000   8.975   0.000   0.000 -19.745  -0.000
 -0.000  -0.000   0.000   0.000   9.015  -0.000  -0.000 -19.834
 total augmentation occupancy for first ion, spin component:           1
  3.815  -1.265   0.000   0.958  -0.000   0.000   0.162   0.000
 -1.265   0.824   0.000  -0.909  -0.000   0.000  -0.104  -0.000
  0.000   0.000   0.628   0.000   0.000   0.034   0.000   0.000
  0.958  -0.909   0.000   1.568  -0.000   0.000   0.120   0.000
 -0.000  -0.000   0.000  -0.000   0.628   0.000   0.000   0.034
  0.000   0.000   0.034   0.000   0.000   0.002   0.000   0.000
  0.162  -0.104   0.000   0.120   0.000   0.000   0.013   0.000
  0.000  -0.000   0.000   0.000   0.034   0.000   0.000   0.002


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.22: real time    0.22
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -83.89432   -83.89432   130.34068    -0.00000    -0.00000    -0.00000
  Hartree   128.06925   128.06925   200.95145    -0.00000    -0.00000    -0.00000
  E(xc)     -42.56022   -42.56022   -41.53165    -0.00000    -0.00000    -0.00000
  Local    -177.19876  -177.19876  -456.39121    -0.00000     0.00000     0.00000
  n-local   -16.04789   -16.04791   -23.76027    -0.00000    -0.00000     0.00000
  augment     6.01522     6.01522     5.90542     0.00000     0.00000    -0.00000
  Kinetic   183.50030   183.50040   166.57317     0.00002     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77324    -0.77324   -16.56928     0.00000     0.00000     0.00000
  in kB      -3.80810    -3.80810   -81.60125     0.00000     0.00000     0.00000
  external pressure =      -29.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.580E-13 -.389E-12 0.169E+03   0.109E-15 0.134E-15 -.184E+03   0.827E-24 0.000E+00 0.261E+02   -.114E-13 -.214E-13 -.786E-02
   0.292E-12 -.219E-12 -.150E+03   -.690E-16 -.719E-17 0.184E+03   -.662E-23 0.000E+00 -.454E+02   -.402E-13 -.341E-13 0.146E-04
 -----------------------------------------------------------------------------------------------
   0.350E-12 -.607E-12 0.193E+02   0.402E-16 0.126E-15 0.000E+00   -.579E-23 0.000E+00 -.193E+02   -.516E-13 -.555E-13 -.785E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.17062         0.000000      0.000000     11.741810
      3.25000      3.25000      4.52938         0.000000     -0.000000    -11.741810
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000901


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.16368757 eV

  energy  without entropy=      -13.17528338  energy(sigma->0) =      -13.16755284
 
 d Force = 0.3711253E+04[-0.133E+02, 0.744E+04]  d Energy = 0.9103841E+03 0.280E+04
 d Force = 0.3991277E+04[ 0.208E+03, 0.777E+04]  d Ewald  = 0.1282587E+04 0.271E+04


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


    POTLOK:  cpu time    0.22: real time    0.22


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    5.42: real time    5.42


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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2387732E-01  (-0.9160129E-03)
 number of electron      10.0000017 magnetization 
 augmentation part        0.5624802 magnetization 

 Broyden mixing:
  rms(total) = 0.32810E-02    rms(broyden)= 0.32702E-02
  rms(prec ) = 0.44911E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.07531628
  -Hartree energ DENC   =      -457.34236516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.04567266
  PAW double counting   =       619.30469332     -621.56380518
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.30154135
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.18750465 eV

  energy without entropy =      -13.19910046  energy(sigma->0) =      -13.19136992


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




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6413295E-05  (-0.3164249E-04)
 number of electron      10.0000017 magnetization 
 augmentation part        0.5624802 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -37.07531628
  -Hartree energ DENC   =      -457.35168530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.04684697
  PAW double counting   =       619.87620619     -622.13529800
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.29342198
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.18751107 eV

  energy without entropy =      -13.19910688  energy(sigma->0) =      -13.19137634


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -62.2148       2 -82.3907
 
 
 
 E-fermi :  -8.7539     XC(G=0):  -1.8188     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9888      2.00000
      2     -13.8069      2.00000
      3      -9.7144      2.00000
      4      -9.7144      2.00000
      5      -8.9223      2.00000
      6      -3.3691     -0.00000
      7      -3.3691     -0.00000
      8      -0.3097      0.00000
      9       1.6145      0.00000
     10       2.0632      0.00000
     11       2.6060      0.00000
     12       3.0329      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
 10.421  13.863   0.000   0.014   0.000  -0.000  -0.045  -0.000
 13.863  18.443   0.000   0.019   0.000  -0.000  -0.058  -0.000
  0.000   0.000  -4.595   0.000  -0.000   9.014  -0.000   0.000
  0.014   0.019   0.000  -4.578  -0.000  -0.000   8.975   0.000
  0.000   0.000  -0.000  -0.000  -4.595   0.000   0.000   9.014
 -0.000  -0.000   9.014  -0.000   0.000 -19.833   0.000  -0.000
 -0.045  -0.058  -0.000   8.975   0.000   0.000 -19.745  -0.000
 -0.000  -0.000   0.000   0.000   9.014  -0.000  -0.000 -19.833
 total augmentation occupancy for first ion, spin component:           1
  3.843  -1.283   0.000   0.971   0.000  -0.000   0.163   0.000
 -1.283   0.836   0.000  -0.918  -0.000   0.000  -0.105   0.000
 -0.000   0.000   0.630   0.000   0.000   0.034   0.000   0.000
  0.971  -0.918   0.000   1.574  -0.000   0.000   0.121  -0.000
  0.000  -0.000   0.000  -0.000   0.630   0.000   0.000   0.034
 -0.000   0.000   0.034   0.000   0.000   0.002   0.000   0.000
  0.163  -0.105   0.000   0.121   0.000   0.000   0.013   0.000
  0.000  -0.000   0.000  -0.000   0.034   0.000  -0.000   0.002


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.20: real time    0.20
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -83.88494   -83.88494   130.69458    -0.00000    -0.00000    -0.00000
  Hartree   128.21486   128.21486   201.05437    -0.00000    -0.00000    -0.00000
  E(xc)     -42.56734   -42.56734   -41.53791    -0.00000    -0.00000    -0.00000
  Local    -177.35861  -177.35861  -456.76503     0.00000     0.00000    -0.00000
  n-local   -16.07119   -16.07123   -23.81559    -0.00001    -0.00000     0.00000
  augment     6.02039     6.02039     5.91037     0.00000     0.00000     0.00000
  Kinetic   183.58246   183.58250   166.64484    -0.00003     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.72122    -0.72122   -16.47123     0.00000     0.00000     0.00000
  in kB      -3.55189    -3.55189   -81.11835     0.00000     0.00000     0.00000
  external pressure =      -29.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.586E-13 -.381E-12 0.170E+03   -.218E-16 -.390E-16 -.184E+03   0.000E+00 0.000E+00 0.262E+02   -.198E-13 -.168E-12 -.235E-01
   0.290E-12 0.582E-12 -.150E+03   0.620E-16 0.165E-15 0.184E+03   0.000E+00 0.000E+00 -.456E+02   -.565E-13 -.318E-12 0.272E-03
 -----------------------------------------------------------------------------------------------
   0.349E-12 0.201E-12 0.194E+02   0.402E-16 0.126E-15 0.000E+00   0.000E+00 0.000E+00 -.194E+02   -.762E-13 -.486E-12 -.232E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.17163         0.000000      0.000000     11.710646
      3.25000      3.25000      4.52837         0.000000     -0.000000    -11.710646
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.007858


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.18751107 eV

  energy  without entropy=      -13.19910688  energy(sigma->0) =      -13.19137634
 
 d Force = 0.2377868E-01[ 0.237E-01, 0.238E-01]  d Energy = 0.2382349E-01-0.448E-04
 d Force =-0.3726821E+00[-0.373E+00,-0.372E+00]  d Ewald  =-0.3726817E+00-0.423E-06


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


    POTLOK:  cpu time    0.21: real time    0.21


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    1.29: real time    1.29


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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1521239E+02  (-0.8526705E+02)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9523560 magnetization 

 Broyden mixing:
  rms(total) = 0.11098E+01    rms(broyden)= 0.10996E+01
  rms(prec ) = 0.13942E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -543.34403881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.69279225
  PAW double counting   =       620.09861959     -622.35835084
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -218.56613570
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         2.02488496 eV

  energy without entropy =        2.01328915  energy(sigma->0) =        2.02101969


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




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1962368E+00  (-0.2405642E+01)
 number of electron      10.0000028 magnetization 
 augmentation part        0.9905013 magnetization 

 Broyden mixing:
  rms(total) = 0.99879E+00    rms(broyden)= 0.99852E+00
  rms(prec ) = 0.11922E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8718
  0.8718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -564.10624797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        42.81545204
  PAW double counting   =       961.91250402     -964.88708227
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -198.01550252
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         2.22112177 eV

  energy without entropy =        2.20952596  energy(sigma->0) =        2.21725650


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




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1345661E+01  (-0.3586107E+00)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9368706 magnetization 

 Broyden mixing:
  rms(total) = 0.36138E+00    rms(broyden)= 0.36101E+00
  rms(prec ) = 0.40190E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3456
  1.2334  1.4577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -585.75142975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        43.93293361
  PAW double counting   =      1348.20725056    -1351.81842530
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -175.50554497
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.56678262 eV

  energy without entropy =        3.55518681  energy(sigma->0) =        3.56291735


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




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6605548E-01  (-0.2732810E-01)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9289791 magnetization 

 Broyden mixing:
  rms(total) = 0.14831E+00    rms(broyden)= 0.14818E+00
  rms(prec ) = 0.16145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5199
  0.9049  1.8275  1.8275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.02993005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.14946792
  PAW double counting   =      1597.97451329    -1601.73217873
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.23103280
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.63283810 eV

  energy without entropy =        3.62124229  energy(sigma->0) =        3.62897283


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




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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.6506427E-02  (-0.1134389E-02)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9308635 magnetization 

 Broyden mixing:
  rms(total) = 0.71205E-01    rms(broyden)= 0.71196E-01
  rms(prec ) = 0.84147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6254
  2.8012  0.9442  1.3780  1.3780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -589.12584766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.10513340
  PAW double counting   =      1735.43077975    -1739.17521743
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -172.11051486
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.62633167 eV

  energy without entropy =        3.61473586  energy(sigma->0) =        3.62246640


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




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.38: real time    0.38

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1955585E-02  (-0.2915713E-02)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9250636 magnetization 

 Broyden mixing:
  rms(total) = 0.22060E-01    rms(broyden)= 0.22010E-01
  rms(prec ) = 0.31288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4863
  2.6141  1.5735  1.3326  0.9558  0.9558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.90729668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.20596954
  PAW double counting   =      1842.90001699    -1846.69119206
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -170.38512016
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.62437609 eV

  energy without entropy =        3.61278028  energy(sigma->0) =        3.62051082


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




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2467703E-02  (-0.3128234E-03)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9266444 magnetization 

 Broyden mixing:
  rms(total) = 0.57793E-02    rms(broyden)= 0.57765E-02
  rms(prec ) = 0.14776E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5161
  2.2680  2.2680  1.5582  1.0125  1.0125  0.9771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.28325969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.17227621
  PAW double counting   =      1822.88379369    -1826.65482834
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -170.99807196
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.62190839 eV

  energy without entropy =        3.61031258  energy(sigma->0) =        3.61804312


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




----------------------------------------- Iteration    5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5058683E-02  (-0.1173301E-03)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9269399 magnetization 

 Broyden mixing:
  rms(total) = 0.63046E-02    rms(broyden)= 0.63041E-02
  rms(prec ) = 0.86938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7056
  3.6029  2.3281  1.6331  1.3775  0.9405  1.0285  1.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.23797542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.16962605
  PAW double counting   =      1807.82892170    -1811.59429178
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.05142932
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.61684970 eV

  energy without entropy =        3.60525389  energy(sigma->0) =        3.61298443


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




----------------------------------------- Iteration    5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1452349E-02  (-0.2215704E-04)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9267838 magnetization 

 Broyden mixing:
  rms(total) = 0.20631E-02    rms(broyden)= 0.20614E-02
  rms(prec ) = 0.31837E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9305
  4.5985  2.9108  2.2616  1.6224  1.0821  1.0094  1.0094  0.9498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.29487650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.17292917
  PAW double counting   =      1816.92549468    -1820.69320307
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -170.99694539
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.61539736 eV

  energy without entropy =        3.60380154  energy(sigma->0) =        3.61153208


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




----------------------------------------- Iteration    5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9237518E-03  (-0.1299917E-04)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9267372 magnetization 

 Broyden mixing:
  rms(total) = 0.65667E-03    rms(broyden)= 0.65608E-03
  rms(prec ) = 0.10791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9465
  5.4750  2.7309  2.1787  1.7151  1.4105  1.0397  1.0397  0.9642  0.9642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.30392933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.17256042
  PAW double counting   =      1813.58606670    -1817.35657909
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -170.98564358
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.61447360 eV

  energy without entropy =        3.60287779  energy(sigma->0) =        3.61060833


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




----------------------------------------- Iteration    5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.40: real time    0.40

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.1024450E-03  (-0.1229940E-05)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9267440 magnetization 

 Broyden mixing:
  rms(total) = 0.48544E-03    rms(broyden)= 0.48536E-03
  rms(prec ) = 0.68324E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9408
  5.5392  2.8345  2.1447  2.1447  1.6443  1.0963  0.9776  0.9776  1.0248  1.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.27704046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.17141531
  PAW double counting   =      1814.20048557    -1817.97088358
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.01160415
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.61437116 eV

  energy without entropy =        3.60277535  energy(sigma->0) =        3.61050589


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




----------------------------------------- Iteration    5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.30: real time    0.30

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7403733E-04  (-0.1314508E-05)
 number of electron      10.0000027 magnetization 
 augmentation part        0.9267440 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       143.75684113
  -Hartree energ DENC   =      -590.26135641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.17087684
  PAW double counting   =      1814.81531789    -1818.58572134
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -171.02681834
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =         3.61429712 eV

  energy without entropy =        3.60270131  energy(sigma->0) =        3.61043185


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -63.4273       2 -87.1144
 
 
 
 E-fermi :  -7.4471     XC(G=0):  -1.6609     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.3132      2.00000
      2     -15.7034      2.00000
      3     -15.7034      2.00000
      4     -13.1779      2.00000
      5      -7.6155      2.00000
      6      -0.2655      0.00000
      7       1.8398      0.00000
      8       1.9075      0.00000
      9       1.9075      0.00000
     10       2.1023      0.00000
     11       2.5835      0.00000
     12       3.1508      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
 10.660  14.184   0.000   0.116   0.000  -0.000  -0.423  -0.000
 14.184  18.871   0.000   0.153   0.000  -0.000  -0.561  -0.000
  0.000   0.000  -4.487  -0.000  -0.000   8.730   0.000   0.000
  0.116   0.153  -0.000  -4.781   0.000   0.000   9.227  -0.000
  0.000   0.000  -0.000   0.000  -4.487   0.000  -0.000   8.730
 -0.000  -0.000   8.730   0.000   0.000 -19.119  -0.000  -0.000
 -0.423  -0.561   0.000   9.227  -0.000  -0.000 -19.967   0.000
 -0.000  -0.000   0.000  -0.000   8.730  -0.000   0.000 -19.119
 total augmentation occupancy for first ion, spin component:           1
 19.696 -13.158   0.000   0.496  -0.000   0.000   1.107   0.000
-13.158   9.899   0.000   0.066   0.000  -0.000  -0.846   0.000
  0.000   0.000   1.526   0.000   0.000   0.111   0.000   0.000
  0.496   0.066   0.000   2.883   0.000  -0.000   0.116   0.000
 -0.000   0.000   0.000  -0.000   1.526   0.000   0.000   0.111
  0.000  -0.000   0.111  -0.000   0.000   0.008   0.000   0.000
  1.107  -0.846   0.000   0.116   0.000   0.000   0.078   0.000
  0.000   0.000   0.000   0.000   0.111   0.000   0.000   0.008


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


    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.22: real time    0.22
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -81.64490   -81.64490   307.04667     0.00000     0.00000     0.00000
  Hartree   181.24491   181.24491   227.76088    -0.00000    -0.00000    -0.00000
  E(xc)     -48.04283   -48.04283   -46.93282    -0.00000    -0.00000    -0.00000
  Local    -245.60575  -245.60575  -532.51591    -0.00000     0.00000    -0.00000
  n-local   -26.24632   -26.24632   -41.83737    -0.00000     0.00000    -0.00000
  augment     8.12908     8.12908     1.28221     0.00000     0.00000     0.00000
  Kinetic   209.76420   209.76421   210.43356     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.05846    -1.05846   126.58037     0.00000     0.00000    -0.00000
  in kB      -5.21275    -5.21275   623.38952     0.00000     0.00000    -0.00000
  external pressure =      204.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E-12 -.652E-12 0.363E+03   0.177E-15 0.238E-15 -.551E+03   0.000E+00 0.000E+00 0.268E+02   -.206E-13 -.219E-13 -.900E-03
   0.387E-12 -.131E-13 -.299E+03   -.137E-15 -.112E-15 0.551E+03   0.000E+00 0.646E-26 -.912E+02   -.585E-13 -.608E-13 0.424E-03
 -----------------------------------------------------------------------------------------------
   0.526E-12 -.665E-12 0.644E+02   0.402E-16 0.126E-15 0.000E+00   0.000E+00 0.646E-26 -.644E+02   -.792E-13 -.827E-13 -.476E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.45468        -0.000000      0.000000   -160.732488
      3.25000      3.25000      4.24532         0.000000      0.000000    160.732488
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.002295


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         3.61429712 eV

  energy  without entropy=        3.60270131  energy(sigma->0) =        3.61043185
 
 d Force =-0.4218063E+02[-0.910E+02, 0.663E+01]  d Energy =-0.1680181E+02-0.254E+02
 d Force =-0.2080515E+03[-0.312E+03,-0.104E+03]  d Ewald  =-0.1808322E+03-0.272E+02


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


    POTLOK:  cpu time    0.21: real time    0.21


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    4.82: real time    4.82


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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2016219E+02  (-0.7770567E+02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.5217006 magnetization 

 Broyden mixing:
  rms(total) = 0.14216E+01    rms(broyden)= 0.14178E+01
  rms(prec ) = 0.18096E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -496.77168529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.19705422
  PAW double counting   =      1814.98090527    -1818.75136272
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -108.16205751
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -16.54782028 eV

  energy without entropy =      -16.55941609  energy(sigma->0) =      -16.55168555


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




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.2354147E+01  (-0.1690575E+01)
 number of electron      10.0000003 magnetization 
 augmentation part        0.5869422 magnetization 

 Broyden mixing:
  rms(total) = 0.67861E+00    rms(broyden)= 0.67769E+00
  rms(prec ) = 0.83227E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4323
  1.4323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -472.24612532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.74312178
  PAW double counting   =      1241.85243093    -1244.88040399
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -129.62202253
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.19367339 eV

  energy without entropy =      -14.20526920  energy(sigma->0) =      -14.19753866


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




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.4669044E+00  (-0.4446791E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.5293919 magnetization 

 Broyden mixing:
  rms(total) = 0.38609E+00    rms(broyden)= 0.38578E+00
  rms(prec ) = 0.50841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2725
  1.8791  0.6660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -467.09080779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.45627491
  PAW double counting   =       894.23804019     -896.82509191
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -134.46451012
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.72676898 eV

  energy without entropy =      -13.73836479  energy(sigma->0) =      -13.73063425


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




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1181852E+00  (-0.1198185E+00)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5783472 magnetization 

 Broyden mixing:
  rms(total) = 0.19583E+00    rms(broyden)= 0.19567E+00
  rms(prec ) = 0.20938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3514
  2.3913  1.1090  0.5541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -462.93582414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.23571488
  PAW double counting   =       788.99352712     -791.39606752
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -138.46525984
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60858377 eV

  energy without entropy =      -13.62017958  energy(sigma->0) =      -13.61244904


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




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9767578E-02  (-0.5404517E-02)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5790020 magnetization 

 Broyden mixing:
  rms(total) = 0.49980E-01    rms(broyden)= 0.49947E-01
  rms(prec ) = 0.65662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3655
  2.3972  1.5462  0.9515  0.5673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -462.81070082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.22980166
  PAW double counting   =       672.62196453     -674.90460147
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -138.71414099
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.61835135 eV

  energy without entropy =      -13.62994716  energy(sigma->0) =      -13.62221662


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




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


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1596624E-03  (-0.1066702E-02)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5761801 magnetization 

 Broyden mixing:
  rms(total) = 0.12241E-01    rms(broyden)= 0.12199E-01
  rms(prec ) = 0.21548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4184
  2.4495  1.9476  0.5672  1.2259  0.9021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -463.69010303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.27228713
  PAW double counting   =       653.92896930     -656.20924735
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -137.87974281
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.61851101 eV

  energy without entropy =      -13.63010682  energy(sigma->0) =      -13.62237628


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




----------------------------------------- Iteration    6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1473123E-02  (-0.1582800E-03)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5754067 magnetization 

 Broyden mixing:
  rms(total) = 0.58311E-02    rms(broyden)= 0.58255E-02
  rms(prec ) = 0.13058E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4479
  2.5868  1.7717  1.7717  0.5653  0.9339  1.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -463.81256739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.27362757
  PAW double counting   =       648.24281245     -650.52530771
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -137.75787481
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.61998413 eV

  energy without entropy =      -13.63157994  energy(sigma->0) =      -13.62384940


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




----------------------------------------- Iteration    6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1492084E-02  (-0.1092877E-03)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5765372 magnetization 

 Broyden mixing:
  rms(total) = 0.46332E-02    rms(broyden)= 0.46274E-02
  rms(prec ) = 0.87702E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6191
  3.2713  2.4989  0.5652  1.5370  1.5370  0.9622  0.9622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -463.48727809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.25275024
  PAW double counting   =       647.01150684     -649.29314666
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -138.06463429
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62147621 eV

  energy without entropy =      -13.63307203  energy(sigma->0) =      -13.62534148


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




----------------------------------------- Iteration    6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1291341E-02  (-0.5197164E-04)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5759873 magnetization 

 Broyden mixing:
  rms(total) = 0.15167E-02    rms(broyden)= 0.15139E-02
  rms(prec ) = 0.22855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7078
  4.1019  2.5284  1.7590  1.7590  0.5652  0.9790  0.9790  0.9908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -463.54123851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.25377871
  PAW double counting   =       648.67091584     -650.95745620
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -138.00809315
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62276756 eV

  energy without entropy =      -13.63436337  energy(sigma->0) =      -13.62663283


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




----------------------------------------- Iteration    6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1940318E-03  (-0.4584950E-05)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5757423 magnetization 

 Broyden mixing:
  rms(total) = 0.83659E-03    rms(broyden)= 0.83430E-03
  rms(prec ) = 0.12628E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8142
  4.2990  2.9504  2.4612  1.5716  1.5716  0.5652  0.9351  0.9868  0.9868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -463.56025386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.25533890
  PAW double counting   =       648.69165370     -650.97661134
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -137.99241472
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62296159 eV

  energy without entropy =      -13.63455740  energy(sigma->0) =      -13.62682686


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




----------------------------------------- Iteration    6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1093666E-03  (-0.1925171E-05)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5758430 magnetization 

 Broyden mixing:
  rms(total) = 0.34894E-03    rms(broyden)= 0.34879E-03
  rms(prec ) = 0.47230E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8910
  5.7258  2.8191  2.4814  1.7042  1.7042  0.5652  0.9586  0.9586  0.9967  0.9967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -463.54646902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.25452870
  PAW double counting   =       648.70289573     -650.98614883
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -138.00720328
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62307095 eV

  energy without entropy =      -13.63466676  energy(sigma->0) =      -13.62693622


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




----------------------------------------- Iteration    6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.24: real time    0.24
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.1145528E-04  (-0.1128670E-06)
 number of electron      10.0000002 magnetization 
 augmentation part        0.5758430 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =       -29.78583160
  -Hartree energ DENC   =      -463.54852845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.25447134
  PAW double counting   =       648.61060535     -650.89375774
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -138.00519865
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62308241 eV

  energy without entropy =      -13.63467822  energy(sigma->0) =      -13.62694768


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -62.0469       2 -82.4933
 
 
 
 E-fermi :  -8.7189     XC(G=0):  -1.8299     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4383      2.00000
      2     -13.7596      2.00000
      3      -9.9587      2.00000
      4      -9.9587      2.00000
      5      -8.8872      2.00000
      6      -3.1105      0.00000
      7      -3.1105      0.00000
      8      -0.3192      0.00000
      9       1.6453      0.00000
     10       2.0625      0.00000
     11       2.6029      0.00000
     12       3.0123      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
 10.413  13.854  -0.000   0.016   0.000   0.000  -0.049  -0.000
 13.854  18.429  -0.000   0.021   0.000   0.000  -0.065  -0.000
 -0.000  -0.000  -4.584   0.000   0.000   8.990  -0.000  -0.000
  0.016   0.021   0.000  -4.569   0.000  -0.000   8.955  -0.000
  0.000   0.000   0.000   0.000  -4.584  -0.000  -0.000   8.990
  0.000   0.000   8.990  -0.000  -0.000 -19.781   0.000   0.000
 -0.049  -0.065  -0.000   8.955  -0.000   0.000 -19.698   0.000
 -0.000  -0.000  -0.000  -0.000   8.990   0.000   0.000 -19.781
 total augmentation occupancy for first ion, spin component:           1
  4.283  -1.541   0.000   1.100   0.000  -0.000   0.192   0.000
 -1.541   0.966   0.000  -0.998   0.000  -0.000  -0.122   0.000
  0.000   0.000   0.655   0.000   0.000   0.038   0.000   0.000
  1.100  -0.998   0.000   1.671   0.000   0.000   0.135   0.000
  0.000   0.000   0.000   0.000   0.655   0.000   0.000   0.038
 -0.000  -0.000   0.038   0.000   0.000   0.002   0.000   0.000
  0.192  -0.122   0.000   0.135   0.000   0.000   0.015   0.000
  0.000   0.000   0.000   0.000   0.038   0.000   0.000   0.002


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.21: real time    0.21
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -83.70838   -83.70838   137.63097    -0.00000    -0.00000    -0.00000
  Hartree   130.57072   130.57072   202.41597    -0.00000    -0.00000    -0.00000
  E(xc)     -42.78200   -42.78200   -41.73421     0.00000    -0.00000    -0.00000
  Local    -180.40957  -180.40957  -463.42044    -0.00000     0.00000    -0.00000
  n-local   -16.43825   -16.43825   -24.82147    -0.00000     0.00000    -0.00000
  augment     6.04091     6.04091     5.94355     0.00000     0.00000    -0.00000
  Kinetic   184.60920   184.60923   167.67355     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77421    -0.77421   -14.96893     0.00000     0.00000     0.00000
  in kB      -3.81288    -3.81288   -73.71977     0.00000     0.00000     0.00000
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.745E-13 -.372E-12 0.179E+03   -.715E-16 0.494E-17 -.195E+03   0.000E+00 -.404E-27 0.268E+02   -.185E-13 -.118E-13 -.171E-02
   0.318E-12 0.748E-12 -.158E+03   0.112E-15 0.121E-15 0.195E+03   0.000E+00 0.000E+00 -.480E+02   -.446E-13 -.495E-13 0.252E-02
 -----------------------------------------------------------------------------------------------
   0.392E-12 0.375E-12 0.212E+02   0.402E-16 0.126E-15 0.000E+00   0.000E+00 -.404E-27 -.212E+02   -.631E-13 -.613E-13 0.809E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.19085         0.000000     -0.000000     10.891790
      3.25000      3.25000      4.50915         0.000000      0.000000    -10.891790
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000397


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.62308241 eV

  energy  without entropy=      -13.63467822  energy(sigma->0) =      -13.62694768
 
 d Force = 0.3953217E+02[-0.575E+01, 0.848E+02]  d Energy = 0.1723738E+02 0.223E+02
 d Force = 0.1968905E+03[ 0.103E+03, 0.291E+03]  d Ewald  = 0.1735427E+03 0.233E+02


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


    POTLOK:  cpu time    0.21: real time    0.21


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    4.56: real time    4.57


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


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.36: real time    0.36

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6924291E+00  (-0.1735346E+02)
 number of electron      10.0000020 magnetization 
 augmentation part        0.6850302 magnetization 

 Broyden mixing:
  rms(total) = 0.67183E+00    rms(broyden)= 0.67075E+00
  rms(prec ) = 0.75635E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -501.90381509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.34533397
  PAW double counting   =       648.57598744     -650.85941669
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -166.20867635
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.31550006 eV

  energy without entropy =      -14.32709587  energy(sigma->0) =      -14.31936533


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




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8273147E-01  (-0.4463671E+00)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7272860 magnetization 

 Broyden mixing:
  rms(total) = 0.27415E+00    rms(broyden)= 0.27400E+00
  rms(prec ) = 0.36328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9962
  0.9962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -507.01642180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.65676785
  PAW double counting   =       853.32982638     -855.71627632
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -161.38721431
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39823152 eV

  energy without entropy =      -14.40982733  energy(sigma->0) =      -14.40209679


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




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1450647E+00  (-0.3357409E-01)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7095331 magnetization 

 Broyden mixing:
  rms(total) = 0.12171E+00    rms(broyden)= 0.12165E+00
  rms(prec ) = 0.15777E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3412
  0.8900  1.7925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -512.95604451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.98609804
  PAW double counting   =       916.50295028     -919.03264732
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -155.48860993
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.25316678 eV

  energy without entropy =      -14.26476259  energy(sigma->0) =      -14.25703205


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




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2412618E-01  (-0.1253171E-01)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7040720 magnetization 

 Broyden mixing:
  rms(total) = 0.35603E-01    rms(broyden)= 0.35562E-01
  rms(prec ) = 0.46417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3647
  1.9739  1.0100  1.1101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -516.27173347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.17318743
  PAW double counting   =       993.67094945     -996.29049280
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.24603788
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22904060 eV

  energy without entropy =      -14.24063641  energy(sigma->0) =      -14.23290587


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




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7301742E-03  (-0.2986607E-03)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7052845 magnetization 

 Broyden mixing:
  rms(total) = 0.16474E-01    rms(broyden)= 0.16467E-01
  rms(prec ) = 0.24258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4887
  2.4253  0.9259  1.1810  1.4226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -515.82530708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.15062908
  PAW double counting   =      1014.69767612    -1017.31568350
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.67217208
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22977077 eV

  energy without entropy =      -14.24136658  energy(sigma->0) =      -14.23363604


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




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.23: real time    0.23
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1658459E-02  (-0.5577058E-04)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7048528 magnetization 

 Broyden mixing:
  rms(total) = 0.39001E-02    rms(broyden)= 0.38971E-02
  rms(prec ) = 0.10272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4134
  2.4358  1.6771  0.9567  0.9985  0.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -515.72548989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.14819503
  PAW double counting   =      1034.13097450    -1036.75070440
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.76949115
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23142923 eV

  energy without entropy =      -14.24302504  energy(sigma->0) =      -14.23529450


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




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


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8301269E-03  (-0.3002574E-04)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7054478 magnetization 

 Broyden mixing:
  rms(total) = 0.28075E-02    rms(broyden)= 0.28051E-02
  rms(prec ) = 0.74170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5990
  2.8829  2.2786  1.6195  0.9075  0.9075  0.9980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -515.61166168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.14236620
  PAW double counting   =      1033.86932489    -1036.48618436
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.88119109
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23225936 eV

  energy without entropy =      -14.24385517  energy(sigma->0) =      -14.23612463


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




----------------------------------------- Iteration    7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1996961E-02  (-0.3718579E-04)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7052399 magnetization 

 Broyden mixing:
  rms(total) = 0.12216E-02    rms(broyden)= 0.12204E-02
  rms(prec ) = 0.23445E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7286
  3.8779  2.4686  1.4867  1.4867  0.9087  0.9087  0.9629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -515.68675131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.14750306
  PAW double counting   =      1032.70498372    -1035.32150813
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.81357034
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23425632 eV

  energy without entropy =      -14.24585213  energy(sigma->0) =      -14.23812159


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




----------------------------------------- Iteration    7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5248651E-03  (-0.5178427E-05)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7053738 magnetization 

 Broyden mixing:
  rms(total) = 0.65782E-03    rms(broyden)= 0.65725E-03
  rms(prec ) = 0.11631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9751
  5.2902  2.7395  2.3580  1.6185  1.0417  0.9642  0.8945  0.8945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -515.65537307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.14548318
  PAW double counting   =      1031.85169164    -1034.46797082
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.84369880
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23478118 eV

  energy without entropy =      -14.24637700  energy(sigma->0) =      -14.23864645


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




----------------------------------------- Iteration    7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2238720E-03  (-0.2793794E-05)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7053244 magnetization 

 Broyden mixing:
  rms(total) = 0.22548E-03    rms(broyden)= 0.22532E-03
  rms(prec ) = 0.38507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1108
  5.6687  3.1964  2.5328  2.1428  1.6763  0.9963  0.9963  0.8939  0.8939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -515.65866887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.14541860
  PAW double counting   =      1031.90454417    -1034.52174080
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.83964483
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23500506 eV

  energy without entropy =      -14.24660087  energy(sigma->0) =      -14.23887033


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




----------------------------------------- Iteration    7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.29: real time    0.29

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4194635E-04  (-0.7119507E-06)
 number of electron      10.0000021 magnetization 
 augmentation part        0.7053244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        34.98992933
  -Hartree energ DENC   =      -515.65309639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        41.14535196
  PAW double counting   =      1032.08714342    -1034.70446055
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -152.84507213
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23504700 eV

  energy without entropy =      -14.24664281  energy(sigma->0) =      -14.23891227


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.0186       2 -83.6158
 
 
 
 E-fermi :  -8.2460     XC(G=0):  -1.7280     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.1664      2.00000
      2     -13.5506      2.00000
      3     -12.1456      2.00000
      4     -12.1456      2.00000
      5      -8.4144      2.00000
      6      -0.7696      0.00000
      7      -0.7696      0.00000
      8      -0.2657      0.00000
      9       1.7909      0.00000
     10       2.1123      0.00000
     11       2.6102      0.00000
     12       2.9525      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
 10.393  13.825  -0.000   0.035   0.000   0.000  -0.118  -0.000
 13.825  18.390  -0.000   0.046   0.000   0.000  -0.156  -0.000
 -0.000  -0.000  -4.490   0.000   0.000   8.782  -0.000  -0.000
  0.035   0.046   0.000  -4.531   0.000  -0.000   8.840  -0.000
  0.000   0.000   0.000   0.000  -4.490  -0.000  -0.000   8.782
  0.000   0.000   8.782  -0.000  -0.000 -19.319   0.000   0.000
 -0.118  -0.156  -0.000   8.840  -0.000   0.000 -19.396   0.000
 -0.000  -0.000  -0.000  -0.000   8.782   0.000   0.000 -19.319
 total augmentation occupancy for first ion, spin component:           1
  9.737  -4.719   0.000   2.676   0.000   0.000   0.470   0.000
 -4.719   2.653   0.000  -1.927   0.000  -0.000  -0.289   0.000
  0.000   0.000   0.968   0.000   0.000   0.081   0.000   0.000
  2.676  -1.927   0.000   2.537   0.000   0.000   0.238   0.000
  0.000   0.000   0.000   0.000   0.968   0.000   0.000   0.081
  0.000  -0.000   0.081   0.000   0.000   0.007   0.000   0.000
  0.470  -0.289   0.000   0.238   0.000   0.000   0.033   0.000
  0.000   0.000   0.000   0.000   0.081   0.000   0.000   0.007


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


    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.19: real time    0.19
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -82.58277   -82.58277   200.15548     0.00000     0.00000     0.00000
  Hartree   151.07089   151.07089   213.49218    -0.00000    -0.00000    -0.00000
  E(xc)     -44.76901   -44.76901   -43.64714    -0.00000    -0.00000     0.00000
  Local    -207.24539  -207.24539  -510.82166    -0.00000     0.00000    -0.00000
  n-local   -19.75900   -19.75900   -32.28666     0.00000     0.00000    -0.00000
  augment     6.40931     6.40931     4.96587     0.00000     0.00000     0.00000
  Kinetic   194.73893   194.73892   180.87726    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79390    -0.79390    14.07847     0.00000     0.00000     0.00000
  in kB      -3.90985    -3.90985    69.33435     0.00000     0.00000     0.00000
  external pressure =       20.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.894E-13 -.363E-12 0.266E+03   -.182E-16 -.114E-15 -.308E+03   0.000E+00 0.000E+00 0.279E+02   -.514E-14 -.160E-13 0.112E-02
   0.320E-12 0.112E-11 -.228E+03   0.584E-16 0.240E-15 0.308E+03   0.000E+00 0.969E-26 -.662E+02   -.494E-13 -.619E-13 -.370E-02
 -----------------------------------------------------------------------------------------------
   0.410E-12 0.756E-12 0.384E+02   0.402E-16 0.126E-15 0.000E+00   0.000E+00 0.969E-26 -.384E+02   -.545E-13 -.779E-13 -.259E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.32277         0.000000     -0.000000    -14.025711
      3.25000      3.25000      4.37723         0.000000      0.000000     14.025711
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.003767


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23504700 eV

  energy  without entropy=      -14.24664281  energy(sigma->0) =      -14.23891227
 
 d Force =-0.4134080E+00[-0.370E+01, 0.287E+01]  d Energy = 0.6119646E+00-0.103E+01
 d Force =-0.6641515E+02[-0.813E+02,-0.515E+02]  d Ewald  =-0.6477576E+02-0.164E+01


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


    POTLOK:  cpu time    0.20: real time    0.20


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    4.17: real time    4.17


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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5269462E+00  (-0.5857027E+01)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6233324 magnetization 

 Broyden mixing:
  rms(total) = 0.33642E+00    rms(broyden)= 0.33555E+00
  rms(prec ) = 0.42232E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -492.25512089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.44527518
  PAW double counting   =      1032.07855974    -1034.69574188
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -136.04062826
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.76195123 eV

  energy without entropy =      -14.77354704  energy(sigma->0) =      -14.76581650


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




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1092618E+00  (-0.9328840E-01)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6154486 magnetization 

 Broyden mixing:
  rms(total) = 0.15672E+00    rms(broyden)= 0.15657E+00
  rms(prec ) = 0.19515E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  1.5714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -487.61458212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.17135099
  PAW double counting   =       913.20773971     -915.72538385
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -140.39751905
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.65268942 eV

  energy without entropy =      -14.66428523  energy(sigma->0) =      -14.65655469


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




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3685472E-01  (-0.1685020E-01)
 number of electron      10.0000018 magnetization 
 augmentation part        0.6234403 magnetization 

 Broyden mixing:
  rms(total) = 0.47195E-01    rms(broyden)= 0.47101E-01
  rms(prec ) = 0.53172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4766
  1.0001  1.9532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -483.91980619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.96515143
  PAW double counting   =       820.73473489     -823.13222957
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -143.96939014
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61583469 eV

  energy without entropy =      -14.62743050  energy(sigma->0) =      -14.61969996


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




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1066344E-02  (-0.4107013E-03)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6227994 magnetization 

 Broyden mixing:
  rms(total) = 0.24999E-01    rms(broyden)= 0.24985E-01
  rms(prec ) = 0.28877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6336
  1.0573  1.3384  2.5052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -483.87345866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.96253216
  PAW double counting   =       793.17937328     -795.56105546
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -144.02999726
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61690103 eV

  energy without entropy =      -14.62849685  energy(sigma->0) =      -14.62076631


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




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1200282E-02  (-0.1053878E-03)
 number of electron      10.0000018 magnetization 
 augmentation part        0.6235356 magnetization 

 Broyden mixing:
  rms(total) = 0.41618E-02    rms(broyden)= 0.41572E-02
  rms(prec ) = 0.85967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4806
  2.4317  1.5489  1.1249  0.8170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -483.99420864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.96897228
  PAW double counting   =       772.23298806     -774.60858160
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -143.92297632
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61810132 eV

  energy without entropy =      -14.62969713  energy(sigma->0) =      -14.62196659


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




----------------------------------------- Iteration    8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3460771E-03  (-0.2151341E-04)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6230883 magnetization 

 Broyden mixing:
  rms(total) = 0.21472E-02    rms(broyden)= 0.21437E-02
  rms(prec ) = 0.53593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5406
  2.1744  2.1744  1.5517  1.0449  0.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -484.07390873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.97238061
  PAW double counting   =       769.98098045     -772.35857913
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -143.84502550
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61844739 eV

  energy without entropy =      -14.63004321  energy(sigma->0) =      -14.62231266


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




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.7896141E-03  (-0.2046565E-04)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6232722 magnetization 

 Broyden mixing:
  rms(total) = 0.21459E-02    rms(broyden)= 0.21456E-02
  rms(prec ) = 0.33446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5968
  2.8730  2.4311  1.5582  1.0863  0.8957  0.7366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -484.04464321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.96829983
  PAW double counting   =       771.91546345     -774.29738639
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -143.86667559
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61923701 eV

  energy without entropy =      -14.63083282  energy(sigma->0) =      -14.62310228


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




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


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1486354E-03  (-0.3467535E-05)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6231036 magnetization 

 Broyden mixing:
  rms(total) = 0.10726E-02    rms(broyden)= 0.10722E-02
  rms(prec ) = 0.16463E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6968
  3.3174  2.4647  1.6593  1.6593  1.0175  1.0175  0.7422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -484.03645065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.96775717
  PAW double counting   =       770.40924988     -772.79063717
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -143.87500976
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61938564 eV

  energy without entropy =      -14.63098145  energy(sigma->0) =      -14.62325091


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




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1457625E-03  (-0.2202049E-05)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6230462 magnetization 

 Broyden mixing:
  rms(total) = 0.24495E-03    rms(broyden)= 0.24432E-03
  rms(prec ) = 0.44450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8786
  4.6161  2.4407  2.3639  1.6137  0.7439  1.2332  1.0085  1.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -484.02118787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.96720991
  PAW double counting   =       770.71088935     -773.09108747
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -143.89106022
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61953141 eV

  energy without entropy =      -14.63112722  energy(sigma->0) =      -14.62339668


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




----------------------------------------- Iteration    8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.29: real time    0.29

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4860036E-04  (-0.4771466E-06)
 number of electron      10.0000017 magnetization 
 augmentation part        0.6230462 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        -5.03945245
  -Hartree energ DENC   =      -484.02090334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.96722233
  PAW double counting   =       770.73119753     -773.11090976
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -143.89189166
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.61958001 eV

  energy without entropy =      -14.63117582  energy(sigma->0) =      -14.62344528


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.5365       2 -82.8838
 
 
 
 E-fermi :  -8.5621     XC(G=0):  -1.7820     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.9598      2.00000
      2     -13.6494      2.00000
      3     -10.8032      2.00000
      4     -10.8032      2.00000
      5      -8.7304      2.00000
      6      -2.2174      0.00000
      7      -2.2174      0.00000
      8      -0.2895      0.00000
      9       1.7241      0.00000
     10       2.0954      0.00000
     11       2.6088      0.00000
     12       2.9923      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
 10.395  13.828   0.000   0.021   0.000  -0.000  -0.069  -0.000
 13.828  18.395   0.000   0.028   0.000  -0.000  -0.090  -0.000
  0.000   0.000  -4.546  -0.000   0.000   8.908   0.000  -0.000
  0.021   0.028  -0.000  -4.543   0.000   0.000   8.892  -0.000
  0.000   0.000   0.000   0.000  -4.546  -0.000  -0.000   8.908
 -0.000  -0.000   8.908   0.000  -0.000 -19.603  -0.000   0.000
 -0.069  -0.090   0.000   8.892  -0.000  -0.000 -19.551   0.000
 -0.000  -0.000  -0.000  -0.000   8.908   0.000   0.000 -19.603
 total augmentation occupancy for first ion, spin component:           1
  6.207  -2.669   0.000   1.686   0.000   0.000   0.306   0.000
 -2.669   1.557   0.000  -1.358   0.000   0.000  -0.189   0.000
  0.000   0.000   0.759   0.000   0.000   0.053   0.000   0.000
  1.686  -1.358   0.000   2.025   0.000  -0.000   0.186   0.000
  0.000   0.000   0.000   0.000   0.759   0.000   0.000   0.053
  0.000   0.000   0.053   0.000   0.000   0.004   0.000   0.000
  0.306  -0.189   0.000   0.186   0.000   0.000   0.024   0.000
  0.000   0.000   0.000   0.000   0.053   0.000   0.000   0.004


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


    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.20: real time    0.20
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -83.19657   -83.19657   161.35368    -0.00000     0.00000     0.00000
  Hartree   138.55005   138.55005   206.92516    -0.00000    -0.00000    -0.00000
  E(xc)     -43.52451   -43.52451   -42.43138    -0.00000    -0.00000    -0.00000
  Local    -190.76966  -190.76966  -484.30466     0.00000    -0.00000    -0.00000
  n-local   -17.72485   -17.72486   -28.06164    -0.00000     0.00000    -0.00000
  augment     6.14386     6.14386     5.93706    -0.00000     0.00000     0.00000
  Kinetic   188.40003   188.40009   171.96407     0.00001    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77849    -0.77849    -7.27457     0.00000     0.00000     0.00000
  in kB      -3.83393    -3.83393   -35.82616     0.00000     0.00000     0.00000
  external pressure =      -14.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.684E-13 -.127E-12 0.213E+03   -.136E-15 0.270E-16 -.236E+03   -.808E-27 0.000E+00 0.279E+02   -.140E-13 -.149E-13 -.180E-02
   0.321E-12 -.577E-12 -.186E+03   0.176E-15 0.994E-16 0.236E+03   0.305E-26 0.000E+00 -.554E+02   -.604E-13 -.592E-13 0.920E-02
 -----------------------------------------------------------------------------------------------
   0.390E-12 -.705E-12 0.276E+02   0.402E-16 0.126E-15 0.000E+00   0.225E-26 0.000E+00 -.276E+02   -.744E-13 -.742E-13 0.740E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.24852         0.000000      0.000000      5.494716
      3.25000      3.25000      4.45148         0.000000      0.000000     -5.494716
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.002881


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.61958001 eV

  energy  without entropy=      -14.63117582  energy(sigma->0) =      -14.62344528
 
 d Force = 0.6334480E+00[-0.816E+00, 0.208E+01]  d Energy = 0.3845330E+00 0.249E+00
 d Force = 0.4038062E+02[ 0.350E+02, 0.458E+02]  d Ewald  = 0.4002938E+02 0.351E+00


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


    POTLOK:  cpu time    0.21: real time    0.21


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    3.76: real time    3.76


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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1587158E+00  (-0.1820758E+01)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6615403 magnetization 

 Broyden mixing:
  rms(total) = 0.20889E+00    rms(broyden)= 0.20849E+00
  rms(prec ) = 0.24243E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -496.66619967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.33367586
  PAW double counting   =       770.67902022     -773.05869783
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -153.18428594
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77824722 eV

  energy without entropy =      -14.78984304  energy(sigma->0) =      -14.78211250


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




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.5865542E-02  (-0.4010422E-01)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6721374 magnetization 

 Broyden mixing:
  rms(total) = 0.86895E-01    rms(broyden)= 0.86828E-01
  rms(prec ) = 0.11291E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2055
  1.2055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -498.70940379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.45660085
  PAW double counting   =       836.80633655     -839.22366618
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -151.22048924
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.77238168 eV

  energy without entropy =      -14.78397749  energy(sigma->0) =      -14.77624695


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




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.35

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.1438572E-01  (-0.4159709E-02)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6664692 magnetization 

 Broyden mixing:
  rms(total) = 0.33520E-01    rms(broyden)= 0.33487E-01
  rms(prec ) = 0.40959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3705
  0.9142  1.8268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -500.78059818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.57169062
  PAW double counting   =       871.05915045     -873.53157643
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -149.19490255
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.75799597 eV

  energy without entropy =      -14.76959178  energy(sigma->0) =      -14.76186124


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




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8072213E-03  (-0.6146089E-03)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6665813 magnetization 

 Broyden mixing:
  rms(total) = 0.13363E-01    rms(broyden)= 0.13354E-01
  rms(prec ) = 0.16097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3756
  2.1232  1.0017  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -501.30148833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.60115771
  PAW double counting   =       893.43437738     -895.92574722
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -148.68372841
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.75718875 eV

  energy without entropy =      -14.76878456  energy(sigma->0) =      -14.76105402


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




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2124602E-03  (-0.3049464E-04)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6660776 magnetization 

 Broyden mixing:
  rms(total) = 0.64072E-02    rms(broyden)= 0.64049E-02
  rms(prec ) = 0.88358E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4599
  2.4099  1.5841  1.0385  0.8072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -501.28464323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.60048632
  PAW double counting   =       901.03112944     -903.52474724
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -148.69786662
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.75740121 eV

  energy without entropy =      -14.76899702  energy(sigma->0) =      -14.76126648


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




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2242908E-03  (-0.1187246E-04)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6663330 magnetization 

 Broyden mixing:
  rms(total) = 0.10959E-02    rms(broyden)= 0.10943E-02
  rms(prec ) = 0.30967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5056
  2.3662  1.9075  1.4473  1.0201  0.7869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -501.17539932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.59509758
  PAW double counting   =       907.42188785     -909.91436960
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -148.80308214
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.75762550 eV

  energy without entropy =      -14.76922131  energy(sigma->0) =      -14.76149077


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




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3413780E-03  (-0.2975456E-05)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6663309 magnetization 

 Broyden mixing:
  rms(total) = 0.48747E-03    rms(broyden)= 0.48682E-03
  rms(prec ) = 0.15464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6272
  2.9810  2.3736  1.5980  1.0609  0.9551  0.7944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -501.17139743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.59548509
  PAW double counting   =       907.20083725     -909.69213732
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -148.80899460
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.75796688 eV

  energy without entropy =      -14.76956269  energy(sigma->0) =      -14.76183215


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




----------------------------------------- Iteration    9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1883426E-03  (-0.1423415E-05)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6663459 magnetization 

 Broyden mixing:
  rms(total) = 0.39696E-03    rms(broyden)= 0.39679E-03
  rms(prec ) = 0.72259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8748
  4.1326  2.2919  2.2919  1.6329  1.0046  0.9790  0.7911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -501.18560770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.59646331
  PAW double counting   =       907.18286753     -909.67405000
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -148.79606848
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.75815522 eV

  energy without entropy =      -14.76975103  energy(sigma->0) =      -14.76202049


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




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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.30: real time    0.30

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.9660081E-04  (-0.8052165E-06)
 number of electron      10.0000011 magnetization 
 augmentation part        0.6663459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =        16.37308278
  -Hartree energ DENC   =      -501.18686032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.59635113
  PAW double counting   =       906.94702917     -909.43858037
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -148.79443156
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.75825182 eV

  energy without entropy =      -14.76984763  energy(sigma->0) =      -14.76211709


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.1922       2 -83.2499
 
 
 
 E-fermi :  -8.3961     XC(G=0):  -1.7575     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.1919      2.00000
      2     -13.5891      2.00000
      3     -11.5259      2.00000
      4     -11.5259      2.00000
      5      -8.5645      2.00000
      6      -1.4351      0.00000
      7      -1.4351      0.00000
      8      -0.2820      0.00000
      9       1.7801      0.00000
     10       2.0964      0.00000
     11       2.6103      0.00000
     12       2.9640      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
 10.388  13.819   0.000   0.027   0.000  -0.000  -0.091  -0.000
 13.819  18.382   0.000   0.036   0.000  -0.000  -0.120  -0.000
  0.000   0.000  -4.515  -0.000   0.000   8.838   0.000  -0.000
  0.027   0.036  -0.000  -4.530   0.000   0.000   8.853  -0.000
  0.000   0.000   0.000   0.000  -4.515  -0.000  -0.000   8.838
 -0.000  -0.000   8.838   0.000  -0.000 -19.447  -0.000   0.000
 -0.091  -0.120   0.000   8.853  -0.000  -0.000 -19.448   0.000
 -0.000  -0.000  -0.000  -0.000   8.838   0.000   0.000 -19.447
 total augmentation occupancy for first ion, spin component:           1
  8.187  -3.827   0.000   2.271   0.000   0.000   0.407   0.000
 -3.827   2.179  -0.000  -1.707   0.000  -0.000  -0.250   0.000
  0.000  -0.000   0.865   0.000   0.000   0.068   0.000   0.000
  2.271  -1.707   0.000   2.322   0.000   0.000   0.222   0.000
  0.000   0.000   0.000   0.000   0.865   0.000   0.000   0.068
  0.000  -0.000   0.068   0.000   0.000   0.005  -0.000   0.000
  0.407  -0.250   0.000   0.222   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.20: real time    0.20
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -82.84110   -82.84110   182.05531     0.00000     0.00000     0.00000
  Hartree   145.31579   145.31579   210.54900    -0.00000    -0.00000    -0.00000
  E(xc)     -44.18669   -44.18669   -43.07278     0.00000    -0.00000    -0.00000
  Local    -199.65784  -199.65784  -499.72162     0.00000     0.00000    -0.00000
  n-local   -18.81957   -18.81956   -30.48028     0.00000     0.00000    -0.00000
  augment     6.26488     6.26488     5.59291     0.00000    -0.00000    -0.00000
  Kinetic   191.80015   191.80012   176.47964    -0.00001    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78126    -0.78126     2.74532     0.00000     0.00000     0.00000
  in kB      -3.84757    -3.84757    13.52029     0.00000     0.00000     0.00000
  external pressure =        1.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.832E-13 -.402E-12 0.242E+03   -.951E-17 0.131E-16 -.273E+03   0.808E-27 0.121E-26 0.280E+02   -.132E-13 -.123E-13 0.284E-03
   0.316E-12 -.708E-12 -.209E+03   0.498E-16 0.113E-15 0.273E+03   0.323E-26 0.000E+00 -.613E+02   -.649E-13 -.565E-13 -.736E-02
 -----------------------------------------------------------------------------------------------
   0.399E-12 -.111E-11 0.333E+02   0.402E-16 0.126E-15 0.000E+00   0.404E-26 0.121E-26 -.333E+02   -.781E-13 -.688E-13 -.708E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.29070        -0.000000      0.000000     -3.084955
      3.25000      3.25000      4.40930         0.000000     -0.000000      3.084955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.003305


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.75825182 eV

  energy  without entropy=      -14.76984763  energy(sigma->0) =      -14.76211709
 
 d Force = 0.1016441E+00[-0.260E+00, 0.464E+00]  d Energy = 0.1386718E+00-0.370E-01
 d Force =-0.2146974E+02[-0.231E+02,-0.199E+02]  d Ewald  =-0.2141254E+02-0.572E-01


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


    POTLOK:  cpu time    0.21: real time    0.21


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    3.55: real time    3.55


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


    POTLOK:  cpu time    0.22: real time    0.22
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.33

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3988952E-01  (-0.2414034E+00)
 number of electron       9.9999999 magnetization 
 augmentation part        0.6507448 magnetization 

 Broyden mixing:
  rms(total) = 0.71466E-01    rms(broyden)= 0.71290E-01
  rms(prec ) = 0.86869E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =         8.30485856
  -Hartree energ DENC   =      -496.49279933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.45710459
  PAW double counting   =       906.88997141     -909.38161211
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -145.32072520
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79804474 eV

  energy without entropy =      -14.80964055  energy(sigma->0) =      -14.80191001


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




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2974061E-02  (-0.4743122E-02)
 number of electron       9.9999999 magnetization 
 augmentation part        0.6480968 magnetization 

 Broyden mixing:
  rms(total) = 0.32755E-01    rms(broyden)= 0.32726E-01
  rms(prec ) = 0.41186E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  1.4462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =         8.30485856
  -Hartree energ DENC   =      -495.57846718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.40315213
  PAW double counting   =       882.51747369     -884.99168728
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -146.19555794
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79507068 eV

  energy without entropy =      -14.80666649  energy(sigma->0) =      -14.79893595


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




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.1829190E-02  (-0.6728596E-03)
 number of electron       9.9999999 magnetization 
 augmentation part        0.6497727 magnetization 

 Broyden mixing:
  rms(total) = 0.10583E-01    rms(broyden)= 0.10565E-01
  rms(prec ) = 0.11942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4521
  0.9646  1.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =         8.30485856
  -Hartree energ DENC   =      -494.79887904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.36008085
  PAW double counting   =       864.79385608     -867.24391052
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -146.95440476
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79324149 eV

  energy without entropy =      -14.80483730  energy(sigma->0) =      -14.79710676


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




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.28: real time    0.28

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.8546304E-04  (-0.2689403E-04)
 number of electron       9.9999999 magnetization 
 augmentation part        0.6497727 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =         8.30485856
  -Hartree energ DENC   =      -494.73706883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.35672273
  PAW double counting   =       858.08751018     -860.53314687
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -147.01736007
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79332695 eV

  energy without entropy =      -14.80492276  energy(sigma->0) =      -14.79719222


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.3194       2 -83.1119
 
 
 
 E-fermi :  -8.4623     XC(G=0):  -1.6780     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.7448      2.00000
      2     -13.6143      2.00000
      3     -11.2594      2.00000
      4     -11.2594      2.00000
      5      -8.6307      2.00000
      6      -1.7330      0.00000
      7      -1.7330      0.00000
      8      -0.1979      0.00000
      9       1.8032      0.00000
     10       2.1884      0.00000
     11       2.6834      0.00000
     12       3.0485      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
 10.390  13.821   0.000   0.025   0.000  -0.000  -0.081  -0.000
 13.821  18.385   0.000   0.032   0.000  -0.000  -0.107  -0.000
  0.000   0.000  -4.527  -0.000   0.000   8.865   0.000  -0.000
  0.025   0.032  -0.000  -4.534   0.000   0.000   8.866  -0.000
  0.000   0.000   0.000   0.000  -4.527  -0.000  -0.000   8.865
 -0.000  -0.000   8.865   0.000  -0.000 -19.508  -0.000   0.000
 -0.081  -0.107   0.000   8.866  -0.000  -0.000 -19.484   0.000
 -0.000  -0.000  -0.000  -0.000   8.865   0.000   0.000 -19.508
 total augmentation occupancy for first ion, spin component:           1
  7.438  -3.392  -0.000   2.063   0.000  -0.000   0.372  -0.000
 -3.392   1.946   0.000  -1.586   0.000   0.000  -0.229   0.000
 -0.000   0.000   0.822  -0.000   0.000   0.062   0.000   0.000
  2.063  -1.586  -0.000   2.215   0.000   0.000   0.210   0.000
  0.000   0.000   0.000   0.000   0.822   0.000   0.000   0.062
 -0.000   0.000   0.062  -0.000   0.000   0.005  -0.000   0.000
  0.372  -0.229   0.000   0.210   0.000  -0.000   0.028   0.000
 -0.000   0.000   0.000   0.000   0.062   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.20: real time    0.20
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -82.96694   -82.96694   174.23874    -0.00000     0.00000     0.00000
  Hartree   142.80093   142.80093   209.24399    -0.00000    -0.00000    -0.00000
  E(xc)     -43.93274   -43.93274   -42.82583    -0.00000    -0.00000    -0.00000
  Local    -196.32872  -196.32872  -494.25454     0.00000     0.00000    -0.00000
  n-local   -18.41252   -18.41241   -29.62429     0.00001     0.00000    -0.00000
  augment     6.21570     6.21570     5.76967     0.00000     0.00000    -0.00000
  Kinetic   190.54064   190.54042   174.73519    -0.00006    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.74055    -0.74055    -1.37393     0.00000     0.00000     0.00000
  in kB      -3.64710    -3.64710    -6.76642     0.00000     0.00000     0.00000
  external pressure =       -4.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.870E-13 -.293E-12 0.231E+03   -.151E-15 0.119E-15 -.259E+03   0.000E+00 0.404E-27 0.280E+02   -.171E-13 0.791E-14 -.259E-01
   0.316E-12 -.695E-12 -.200E+03   0.192E-15 0.707E-17 0.259E+03   -.323E-26 0.000E+00 -.591E+02   -.596E-13 -.504E-13 -.538E-02
 -----------------------------------------------------------------------------------------------
   0.403E-12 -.988E-12 0.311E+02   0.402E-16 0.126E-15 0.000E+00   -.323E-26 0.404E-27 -.311E+02   -.767E-13 -.425E-13 -.313E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.27553        -0.000000      0.000000      0.635669
      3.25000      3.25000      4.42447         0.000000      0.000000     -0.635669
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.019002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.79332695 eV

  energy  without entropy=      -14.80492276  energy(sigma->0) =      -14.79719222
 
 d Force = 0.3714717E-01[-0.193E-01, 0.936E-01]  d Energy = 0.3507513E-01 0.207E-02
 d Force = 0.8071140E+01[ 0.785E+01, 0.829E+01]  d Ewald  = 0.8068224E+01 0.292E-02


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


    POTLOK:  cpu time    0.20: real time    0.20


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




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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.00: real time    0.00
     LOOP+:  cpu time    1.85: real time    1.85


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


    POTLOK:  cpu time    0.20: real time    0.20
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2033571E-02  (-0.6917786E-02)
 number of electron      10.0000000 magnetization 
 augmentation part        0.6523831 magnetization 

 Broyden mixing:
  rms(total) = 0.12503E-01    rms(broyden)= 0.12477E-01
  rms(prec ) = 0.15002E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =         9.65245981
  -Hartree energ DENC   =      -495.57279516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.38240595
  PAW double counting   =       853.44976316     -855.89462255
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -147.55764361
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79527506 eV

  energy without entropy =      -14.80687087  energy(sigma->0) =      -14.79914033


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




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.32: real time    0.32

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4029298E-05  (-0.1549433E-03)
 number of electron      10.0000000 magnetization 
 augmentation part        0.6528642 magnetization 

 Broyden mixing:
  rms(total) = 0.54083E-02    rms(broyden)= 0.54031E-02
  rms(prec ) = 0.68900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3379
  1.3379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =         9.65245981
  -Hartree energ DENC   =      -495.72579238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.39134889
  PAW double counting   =       857.50680398     -859.95468776
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -147.41056897
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79527909 eV

  energy without entropy =      -14.80687490  energy(sigma->0) =      -14.79914436


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




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.21: real time    0.21
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.28: real time    0.28

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.3174200E-06  (-0.1816710E-04)
 number of electron      10.0000000 magnetization 
 augmentation part        0.6528642 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         1.34314163
  Ewald energy   TEWEN  =         9.65245981
  -Hartree energ DENC   =      -495.84927049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.39800632
  PAW double counting   =       860.07209598     -862.52400352
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -147.28972420
  atomic energy  EATOM  =       579.39041991
  ---------------------------------------------------
  free energy    TOTEN  =       -14.79527877 eV

  energy without entropy =      -14.80687458  energy(sigma->0) =      -14.79914404


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.2897       2 -83.1316
 
 
 
 E-fermi :  -8.4502     XC(G=0):  -1.7332     alpha+bet : -0.5383


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.8192      2.00000
      2     -13.6053      2.00000
      3     -11.3008      2.00000
      4     -11.3008      2.00000
      5      -8.6186      2.00000
      6      -1.6806      0.00000
      7      -1.6806      0.00000
      8      -0.2527      0.00000
      9       1.7600      0.00000
     10       2.1332      0.00000
     11       2.6330      0.00000
     12       2.9973      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
 10.389  13.820   0.000   0.025   0.000  -0.000  -0.083  -0.000
 13.820  18.384   0.000   0.033   0.000  -0.000  -0.110  -0.000
  0.000   0.000  -4.525  -0.000   0.000   8.860   0.000  -0.000
  0.025   0.033  -0.000  -4.533   0.000   0.000   8.863  -0.000
  0.000   0.000   0.000   0.000  -4.525  -0.000  -0.000   8.860
 -0.000  -0.000   8.860   0.000  -0.000 -19.497  -0.000   0.000
 -0.083  -0.110   0.000   8.863  -0.000  -0.000 -19.477   0.000
 -0.000  -0.000  -0.000  -0.000   8.860   0.000   0.000 -19.497
 total augmentation occupancy for first ion, spin component:           1
  7.556  -3.460   0.000   2.093   0.000   0.000   0.377   0.000
 -3.460   1.982  -0.000  -1.603   0.000   0.000  -0.232  -0.000
  0.000  -0.000   0.831  -0.000   0.000   0.063   0.000   0.000
  2.093  -1.603  -0.000   2.233   0.000  -0.000   0.212   0.000
  0.000   0.000   0.000   0.000   0.831   0.000   0.000   0.063
  0.000   0.000   0.063   0.000   0.000   0.005   0.000   0.000
  0.377  -0.232   0.000   0.212   0.000   0.000   0.028   0.000
  0.000  -0.000   0.000   0.000   0.063   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.00: real time    0.00
    STRESS:  cpu time    0.04: real time    0.04
    FORCOR:  cpu time    0.20: real time    0.20
    FORHAR:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     1.34314     1.34314     1.34314
  Ewald     -82.94528   -82.94528   175.54302    -0.00000    -0.00000    -0.00000
  Hartree   143.20920   143.20920   209.44718    -0.00000    -0.00000    -0.00000
  E(xc)     -43.97737   -43.97737   -42.86850    -0.00000     0.00000    -0.00000
  Local    -196.87954  -196.87954  -495.18922     0.00000    -0.00000    -0.00000
  n-local   -18.47759   -18.47760   -29.76285    -0.00000     0.00000    -0.00000
  augment     6.22326     6.22326     5.74297    -0.00000     0.00000    -0.00000
  Kinetic   190.73850   190.73847   174.99217     0.00002     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76569    -0.76569    -0.75209     0.00000     0.00000     0.00000
  in kB      -3.77091    -3.77091    -3.70395     0.00000     0.00000     0.00000
  external pressure =       -3.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      325.33
      direct lattice vectors                 reciprocal lattice vectors
     6.500000000  0.000000000  0.000000000     0.153846154  0.000000000  0.000000000
     0.000000000  6.500000000  0.000000000     0.000000000  0.153846154  0.000000000
     0.000000000  0.000000000  7.700000000     0.000000000  0.000000000  0.129870130

  length of vectors
     6.500000000  6.500000000  7.700000000     0.153846154  0.153846154  0.129870130


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.962E-13 -.253E-12 0.233E+03   0.977E-16 0.492E-16 -.261E+03   -.404E-27 0.000E+00 0.280E+02   -.133E-13 -.130E-12 -.726E-02
   0.311E-12 -.149E-12 -.202E+03   -.575E-16 0.772E-16 0.261E+03   0.000E+00 0.323E-26 -.595E+02   -.638E-13 -.221E-12 0.502E-01
 -----------------------------------------------------------------------------------------------
   0.408E-12 -.402E-12 0.314E+02   0.402E-16 0.126E-15 0.000E+00   -.404E-27 0.323E-26 -.315E+02   -.770E-13 -.351E-12 0.429E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.25000      3.25000      3.27812         0.000000      0.000000      0.045444
      3.25000      3.25000      4.42188        -0.000000     -0.000000     -0.045444
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.001671


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.79527877 eV

  energy  without entropy=      -14.80687458  energy(sigma->0) =      -14.79914404
 
 d Force = 0.1764901E-02[ 0.236E-03, 0.329E-02]  d Energy = 0.1951820E-02-0.187E-03
 d Force =-0.1347615E+01[-0.135E+01,-0.134E+01]  d Ewald  =-0.1347601E+01-0.139E-04


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


    POTLOK:  cpu time    0.20: real time    0.20


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    2.00: real time    2.00
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    51227. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        953. kBytes
   fftplans  :       6407. kBytes
   grid      :      13575. kBytes
   one-center:          6. kBytes
   wavefun   :        286. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       42.659
                            User time (sec):       41.640
                          System time (sec):        1.020
                         Elapsed time (sec):       43.683
  
                   Maximum memory used (kb):       54184.
                   Average memory used (kb):           0.
  
                          Minor page faults:       261082
                          Major page faults:            2
                 Voluntary context switches:           18