 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.07.09  22:36:41
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ga 08Apr2002                   
 POTCAR:   PAW_PBE As 06Sep2000                   
 POTCAR:   PAW_PBE Ga 08Apr2002                   
   VRHFIN =Ga: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    58.8688 eV,    4.3267 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ga 08Apr2002                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.170    partial core radius                                     
   POMASS =   69.723; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    2.600    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  134.678; ENMIN  =  101.009 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  320.264                                                            
   DEXC   =    -.116                                                            
   RMAX   =    3.973    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.684    radius for radial grids                                 
   QCUT   =   -3.146; QGAM   =    6.292    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.600                                                     
     0   .000     23  2.600                                                     
     1   .000     23  2.600                                                     
     1   .000     23  2.600                                                     
     2   .100     23  2.600                                                     
     3  -.100      7  2.600                                                     
  local pseudopotential read in
  partial core-charges 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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:   PAW_PBE As 06Sep2000                   
   VRHFIN =As: s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   170.0753 eV,   12.5002 Ry                                         
                                                                                
   TITEL  = PAW_PBE As 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.900    partial core radius                                     
   POMASS =   74.922; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    2.100    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  208.680; ENMIN  =  156.510 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  462.758                                                            
   DEXC   =    -.108                                                            
   RMAX   =    3.192    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.140    radius for radial grids                                 
   QCUT   =   -3.916; QGAM   =    7.833    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.100                                                     
     0   .000     23  2.100                                                     
     1   .000     23  2.100                                                     
     1   .000     23  2.100                                                     
     2   .000     23  2.100                                                     
     3  -.100      7  2.100                                                     
  local pseudopotential read in
  partial core-charges 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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 PAW_PBE Ga 08Apr2002                   :
 energy of atom  1       EATOM=  -58.8688
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 PAW_PBE As 06Sep2000                   :
 energy of atom  2       EATOM= -170.0753
 kinetic energy error for atom=    0.0022 (will be added to EATOM!!)
 
 
 POSCAR: Ga3 As4                                 
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.000-   4 1.48   6 2.38   3 2.55   3 2.55   7 2.79   2 3.08   2 3.08
   2  0.000  0.500  0.500-   7 1.95   4 2.05   5 2.33   1 3.08   1 3.08   3 3.24   3 3.24
   3  0.500  0.000  0.500-   4 1.70   6 1.94   1 2.55   1 2.55   5 2.74   2 3.24   2 3.24
   4  0.312  0.312  0.312-   1 1.48   3 1.70   2 2.05   6 2.81
   5  0.688  0.688  0.312-   7 1.92   6 2.32   2 2.33   3 2.74
   6  0.312  0.688  0.688-   3 1.94   5 2.32   1 2.38   7 2.44   4 2.81
   7  0.688  0.312  0.688-   5 1.92   2 1.95   6 2.44   1 2.79
 
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000       1


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     18
   number of dos      NEDOS =    301   number of ions     NIONS =      7
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =  26880
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12123
   dimension x,y,z NGX =    28 NGY =   30 NGZ =   32
   dimension x,y,z NGXF=    56 NGYF=   60 NGZF=   64
   support grid    NGXF=    56 NGYF=   60 NGZF=   64
   ions per type =               3   4
 NGX,Y,Z   is equivalent  to a cutoff of   7.55,  7.52,  7.24 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  15.10, 15.04, 14.48 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    27 NGY =   29 NGZ =   32
 SYSTEM =  unknown system                          
 POSCAR =  Ga3 As4                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    medium, high low
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =  313.0 eV  23.01 Ry    4.80 a.u.   8.89  9.57 10.60*2*pi/ulx,y,z
   ENINI  =  313.0     initial cutoff
   ENAUG  =  462.8 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   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-04   stopping-criterion for IOM
   NSW    =    121    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    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  = 0.0100    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=  -0.868E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  69.72 74.92
  Ionic Valenz
   ZVAL   =   3.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      29.0000    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
   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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.14E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.14       156.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.922648  1.743551 11.582347  0.851278
  Thomas-Fermi vector in A             =   2.048197
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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


 finite differences
   using selective dynamics as specified on POSCAR
 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            3
 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  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      313.02
  volume of cell :      216.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  0.000000000  0.000000000     0.166666667  0.000000000  0.000000000
     0.000000000  6.000000000  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  6.000000000     0.000000000  0.000000000  0.166666667

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.31195000  0.31195000  0.31195000
   0.68805000  0.68805000  0.31195000
   0.31195000  0.68805000  0.68805000
   0.68805000  0.31195000  0.68805000
 
 position of ions in cartesian coordinates  (Angst):
   4.00000000  3.50000000  1.50000000
   2.50000000  4.50000000  4.00000000
   4.50000000  2.00000000  3.50000000
   3.43145000  3.11950000  2.80755000
   6.44025000  5.75220000  3.93585000
   5.31195000  6.50440000  5.81635000
   6.81635000  4.62390000  5.44025000
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:    2041

 maximum and minimum number of plane-waves per node :    2041   2041

 maximum number of plane-waves:    2041
 maximal index in each direction: 
   IXMAX=  8   IYMAX=  9   IZMAX= 10
   IXMIN= -8   IYMIN= -9   IZMIN=-10

 WARNING: aliasing errors must be expected set NGX to  34 to avoid them
 WARNING: aliasing errors must be expected set NGY to  38 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  42 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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  52274. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      653. kBytes
   fftplans  :     7552. kBytes
   grid      :    13399. kBytes
   one-center:       56. kBytes
   wavefun   :      614. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 19   NGZ = 21
  (NGX  = 56   NGY  = 60   NGZ  = 64)
  gives a total of   6783 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges        11555 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.325
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 4

    FEWALD:  cpu time    0.01: real time    0.01
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.43: real time    0.43
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    3.01: real time    0.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.17
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    3.84: real time    1.52

 eigenvalue-minimisations  :    44
 total energy-change (2. order) :-0.4505399E+02  (-0.3175869E+03)
 number of electron   29.0000004 magnetization 
 augmentation part    -4.5370190 magnetization 

 Broyden mixing:
  rms(total) = 0.26449E+01    rms(broyden)= 0.26448E+01
  rms(prec ) = 0.71337E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -196.49166027
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -100.70714904
  PAW double counting   =       469.30319123     -316.25683009
  entropy T*S    EENTRO =        -0.05641891
  eigenvalues    EBANDS =      -201.20143753
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =       -45.05398622 eV

  energy without entropy =      -44.99756731  energy(sigma->0) =      -45.03517991


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.99: real time    0.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.01: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.73: real time    1.17

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2692309E+02  (-0.2434479E+02)
 number of electron   29.0000004 magnetization 
 augmentation part    -5.5061646 magnetization 

 Broyden mixing:
  rms(total) = 0.16643E+01    rms(broyden)= 0.16643E+01
  rms(prec ) = 0.44472E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8442
  1.8442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -198.05714774
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.08000991
  PAW double counting   =       576.01278145     -423.71297023
  entropy T*S    EENTRO =        -0.05641720
  eigenvalues    EBANDS =      -170.59345320
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =       -18.13089845 eV

  energy without entropy =      -18.07448125  energy(sigma->0) =      -18.11209272


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.82: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.57: real time    1.12

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2397069E+02  (-0.1132483E+02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.3631811 magnetization 

 Broyden mixing:
  rms(total) = 0.48205E+00    rms(broyden)= 0.48199E+00
  rms(prec ) = 0.11779E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4440
  1.8834  1.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -241.64949805
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.33865970
  PAW double counting   =       740.99889686     -589.70391433
  entropy T*S    EENTRO =        -0.05641896
  eigenvalues    EBANDS =      -102.76693258
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.83979164 eV

  energy without entropy =        5.89621060  energy(sigma->0) =        5.85859796


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.14: real time    0.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.93: real time    1.21

 eigenvalue-minimisations  :    52
 total energy-change (2. order) : 0.2871924E-02  (-0.1180649E+01)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5148111 magnetization 

 Broyden mixing:
  rms(total) = 0.30270E+00    rms(broyden)= 0.30269E+00
  rms(prec ) = 0.71731E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5863
  0.9908  1.8841  1.8841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -232.39070653
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.69389598
  PAW double counting   =       708.32706836     -556.28534022
  entropy T*S    EENTRO =        -0.05639106
  eigenvalues    EBANDS =      -112.41438940
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.84266357 eV

  energy without entropy =        5.89905463  energy(sigma->0) =        5.86146059


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.74: real time    0.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.71: real time    1.18

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3323786E+00  (-0.2086918E+00)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5202336 magnetization 

 Broyden mixing:
  rms(total) = 0.79554E-01    rms(broyden)= 0.79548E-01
  rms(prec ) = 0.19956E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4954
  2.3301  1.6703  0.9906  0.9906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -231.61072698
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.71004557
  PAW double counting   =       695.27051491     -542.51572616
  entropy T*S    EENTRO =        -0.05623358
  eigenvalues    EBANDS =      -113.55905883
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.17504218 eV

  energy without entropy =        6.23127577  energy(sigma->0) =        6.19378671


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




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


    POTLOK:  cpu time    0.64: real time    0.49
    SETDIJ:  cpu time    0.09: real time    0.10
     EDDAV:  cpu time    2.03: real time    0.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    3.10: real time    1.26

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1688190E-01  (-0.3016057E-01)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5042135 magnetization 

 Broyden mixing:
  rms(total) = 0.52669E-01    rms(broyden)= 0.52668E-01
  rms(prec ) = 0.10749E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5680
  2.4174  2.1668  1.1433  1.1433  0.9692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.14428735
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.66347593
  PAW double counting   =       696.92520087     -544.15930767
  entropy T*S    EENTRO =        -0.05607260
  eigenvalues    EBANDS =      -112.10021543
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.15816029 eV

  energy without entropy =        6.21423288  energy(sigma->0) =        6.17685115


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




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


    POTLOK:  cpu time    0.64: real time    0.49
    SETDIJ:  cpu time    0.10: real time    0.10
     EDDAV:  cpu time    1.75: real time    0.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.82: real time    1.19

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9713383E-02  (-0.3476681E-02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5032404 magnetization 

 Broyden mixing:
  rms(total) = 0.16671E-01    rms(broyden)= 0.16670E-01
  rms(prec ) = 0.35657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5466
  2.7100  2.2069  1.1992  1.1992  0.9301  1.0343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.13249495
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67342713
  PAW double counting   =       694.14894471     -541.33857039
  entropy T*S    EENTRO =        -0.05602147
  eigenvalues    EBANDS =      -112.15630226
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14844690 eV

  energy without entropy =        6.20446837  energy(sigma->0) =        6.16712073


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




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


    POTLOK:  cpu time    0.64: real time    0.49
    SETDIJ:  cpu time    0.09: real time    0.10
     EDDAV:  cpu time    2.29: real time    0.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    3.36: real time    1.33

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2366511E-02  (-0.7610581E-03)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5017862 magnetization 

 Broyden mixing:
  rms(total) = 0.88178E-02    rms(broyden)= 0.88176E-02
  rms(prec ) = 0.18609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5500
  2.9024  2.2091  1.2032  1.2032  1.2229  1.0545  1.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.32233728
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.66948205
  PAW double counting   =       693.76078439     -540.94887131
  entropy T*S    EENTRO =        -0.05599886
  eigenvalues    EBANDS =      -111.97433289
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14608039 eV

  energy without entropy =        6.20207925  energy(sigma->0) =        6.16474668


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




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


    POTLOK:  cpu time    0.64: real time    0.49
    SETDIJ:  cpu time    0.09: real time    0.10
     EDDAV:  cpu time    2.02: real time    0.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    3.09: real time    1.26

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.4736251E-03  (-0.1114026E-03)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5022102 magnetization 

 Broyden mixing:
  rms(total) = 0.31155E-02    rms(broyden)= 0.31155E-02
  rms(prec ) = 0.63623E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
  3.0448  2.2862  1.6824  1.2269  1.2269  0.9521  1.0571  1.0571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.29459372
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67220492
  PAW double counting   =       693.39020386     -540.57788596
  entropy T*S    EENTRO =        -0.05600697
  eigenvalues    EBANDS =      -112.00022392
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14560677 eV

  energy without entropy =        6.20161374  energy(sigma->0) =        6.16427576


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




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


    POTLOK:  cpu time    0.63: real time    0.49
    SETDIJ:  cpu time    0.10: real time    0.10
     EDDAV:  cpu time    1.75: real time    0.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.82: real time    1.19

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1444501E-03  (-0.3313710E-04)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5023817 magnetization 

 Broyden mixing:
  rms(total) = 0.12639E-02    rms(broyden)= 0.12639E-02
  rms(prec ) = 0.26075E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5876
  3.1159  2.4564  1.8529  1.2541  1.2541  1.3369  0.9528  1.0329  1.0329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.26839909
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67396558
  PAW double counting   =       693.34902509     -540.53911960
  entropy T*S    EENTRO =        -0.05601040
  eigenvalues    EBANDS =      -112.02238649
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14546232 eV

  energy without entropy =        6.20147271  energy(sigma->0) =        6.16413245


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




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


    POTLOK:  cpu time    0.63: real time    0.49
    SETDIJ:  cpu time    0.10: real time    0.10
     EDDAV:  cpu time    2.02: real time    0.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    3.10: real time    1.26

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2205139E-04  (-0.3124209E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5024094 magnetization 

 Broyden mixing:
  rms(total) = 0.49626E-03    rms(broyden)= 0.49625E-03
  rms(prec ) = 0.10626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5952
  3.1874  2.5069  2.0040  1.5757  1.2687  1.2687  1.0963  1.0963  0.9739  0.9739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.25771444
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67463880
  PAW double counting   =       693.40687624     -540.59974759
  entropy T*S    EENTRO =        -0.05601041
  eigenvalues    EBANDS =      -112.02964313
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14544026 eV

  energy without entropy =        6.20145067  energy(sigma->0) =        6.16411040


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




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


    POTLOK:  cpu time    0.63: real time    0.49
    SETDIJ:  cpu time    0.09: real time    0.10
     EDDAV:  cpu time    1.75: real time    0.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.05: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.83: real time    1.20

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5349057E-05  (-0.6802411E-06)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5024289 magnetization 

 Broyden mixing:
  rms(total) = 0.18868E-03    rms(broyden)= 0.18868E-03
  rms(prec ) = 0.40865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6240
  3.2712  2.7882  2.2167  1.7992  1.2406  1.2406  1.1238  1.1238  0.9825  1.0389
  1.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.25522506
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67456106
  PAW double counting   =       693.43589300     -540.62941051
  entropy T*S    EENTRO =        -0.05600879
  eigenvalues    EBANDS =      -112.03157106
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14543492 eV

  energy without entropy =        6.20144371  energy(sigma->0) =        6.16410451


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




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


    POTLOK:  cpu time    0.62: real time    0.49
    SETDIJ:  cpu time    0.10: real time    0.10
     EDDAV:  cpu time    1.17: real time    0.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.05: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.25: real time    1.05

 eigenvalue-minimisations  :    22
 total energy-change (2. order) :-0.1121442E-05  (-0.1060629E-06)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5024207 magnetization 

 Broyden mixing:
  rms(total) = 0.75517E-04    rms(broyden)= 0.75516E-04
  rms(prec ) = 0.17636E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6201
  3.3449  2.8203  2.2598  1.7871  1.4788  1.2780  1.2780  1.1093  1.1093  0.9809
  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.25435170
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67455842
  PAW double counting   =       693.45335531     -540.64715832
  entropy T*S    EENTRO =        -0.05600868
  eigenvalues    EBANDS =      -112.03216278
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14543379 eV

  energy without entropy =        6.20144248  energy(sigma->0) =        6.16410335


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




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


    POTLOK:  cpu time    0.62: real time    0.49
    SETDIJ:  cpu time    0.10: real time    0.10
     EDDAV:  cpu time    1.04: real time    0.28
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    0.87

 eigenvalue-minimisations  :    18
 total energy-change (2. order) :-0.1317369E-07  (-0.2071086E-07)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5024207 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.42526164
  -1/2 Hartree   DENC   =      -233.25413284
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67456473
  PAW double counting   =       693.45267482     -540.64639756
  entropy T*S    EENTRO =        -0.05600889
  eigenvalues    EBANDS =      -112.03245542
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.14543378 eV

  energy without entropy =        6.20144268  energy(sigma->0) =        6.16410341


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  1.0621
  (the norm of the test charge is              1.0000)
       1 -18.2704       2 -15.3004       3 -16.2871       4 -55.9279       5 -52.4749
       6 -52.6365       7 -52.2819
 
 
 
 E-fermi :   3.7329     XC(G=0):  -8.6890     alpha+bet : -8.5302
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4858      2.00000
      2     -12.0571      2.00000
      3      -9.5321      2.00000
      4      -6.1208      2.00000
      5      -5.2417      2.00000
      6      -4.6535      2.00000
      7      -3.8200      2.00000
      8      -2.6223      2.00000
      9      -2.1483      2.00000
     10      -1.8948      2.00000
     11      -0.2585      2.00000
     12       0.8922      2.00000
     13       1.8670      2.00000
     14       2.1932      2.00000
     15       3.7328      1.00070
     16       4.2833     -0.00070
     17       5.0359      0.00000
     18       5.8378      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
  7.107   0.247  -0.179   0.504  -0.256  -0.021   0.057  -0.029
  0.247   0.001  -0.015   0.042  -0.021  -0.003   0.008  -0.004
 -0.179  -0.015   1.465  -0.067   0.026   0.008  -0.004   0.002
  0.504   0.042  -0.067   1.661  -0.086  -0.004   0.019  -0.005
 -0.256  -0.021   0.026  -0.086   1.490   0.002  -0.005   0.009
 -0.021  -0.003   0.008  -0.004   0.002   0.015  -0.001   0.000
  0.057   0.008  -0.004   0.019  -0.005  -0.001   0.018  -0.001
 -0.029  -0.004   0.002  -0.005   0.009   0.000  -0.001   0.015
  0.076   0.005  -0.081   0.038  -0.063  -0.008   0.002  -0.006
 -0.197  -0.012   0.159  -0.137   0.038   0.016  -0.010   0.002
  0.310   0.018  -0.017   0.300  -0.026   0.001   0.025   0.001
 -0.255  -0.016   0.038  -0.208   0.186   0.002  -0.014   0.018
  0.036   0.002   0.044   0.014  -0.081   0.005   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.094  -0.258  -0.140   0.696  -0.376  -0.079   0.259  -0.030   0.028  -0.104   0.216  -0.164   0.046
 -0.258   0.874   0.282  -0.075   0.367  -0.159   0.355  -0.253  -0.048   0.110  -0.108   0.014  -0.014
 -0.140   0.282   1.394  -0.116   0.041  -0.436   0.244  -0.012  -0.205   0.246   0.098   0.053   0.075
  0.696  -0.075  -0.116   2.384  -0.048   0.125  -0.507  -0.088  -0.047  -0.055   0.372  -0.190  -0.029
 -0.376   0.367   0.041  -0.048   1.256   0.006   0.004  -0.420  -0.112  -0.018   0.062   0.216  -0.152
 -0.079  -0.159  -0.436   0.125   0.006   0.187  -0.155   0.011   0.057  -0.084  -0.006  -0.014  -0.047
  0.259   0.355   0.244  -0.507   0.004  -0.155   0.679  -0.081  -0.047   0.097  -0.067   0.106   0.021
 -0.030  -0.253  -0.012  -0.088  -0.420   0.011  -0.081   0.220   0.037   0.009  -0.019  -0.042   0.069
  0.028  -0.048  -0.205  -0.047  -0.112   0.057  -0.047   0.037   0.054  -0.042  -0.048  -0.048   0.006
 -0.104   0.110   0.246  -0.055  -0.018  -0.084   0.097   0.009  -0.042   0.137   0.019   0.012   0.027
  0.216  -0.108   0.098   0.372   0.062  -0.006  -0.067  -0.019  -0.048   0.019   0.151   0.034  -0.010
 -0.164   0.014   0.053  -0.190   0.216  -0.014   0.106  -0.042  -0.048   0.012   0.034   0.174  -0.022
  0.046  -0.014   0.075  -0.029  -0.152  -0.047   0.021   0.069   0.006   0.027  -0.010  -0.022   0.048


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         6.145434 eV

  energy  without entropy=        6.201443  energy(sigma->0) =        6.164103
 
    CHARGE:  cpu time    0.22: real time    0.13
    FORLOC:  cpu time    0.06: real time    0.06
    FORNL :  cpu time    0.47: real time    0.47
    STRESS:  cpu time    1.46: real time    0.84
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.18: real time    0.18
    MIXING:  cpu time    0.06: real time    0.03

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    65.88305    65.88305    65.88305
  Ewald    -350.21267  -198.45389   -73.75965  -207.19431  -102.60472   -74.78318
  Hartree     8.13958    91.36246   133.75239  -102.59606   -22.31193   -29.09596
  E(xc)    -118.80565  -118.51028  -119.35442    -0.18391     2.02648     0.61798
  Local     -37.38050  -271.21958  -396.84859   298.70333    94.80232    85.58636
  n-local   214.58337   213.27101   222.35676    -2.16654   -14.77838    -5.24979
  augment    10.07502     9.15282    16.52743    -0.67573    -4.57442    -3.30188
  Kinetic   279.71877   281.76335   264.78543     9.79833    -6.57709     8.66113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      72.00097    73.24895   113.34241    -4.31487   -54.01773   -17.56535
  in kB     712.08837   724.43091  1120.95455   -42.67401  -534.23449  -173.72099
  external pressure =      852.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.476E+02 -.296E+02 0.169E+02   0.613E+02 0.399E+02 -.481E+02   0.122E+02 0.704E+01 -.248E+02   0.283E-05 0.281E-04 -.142E-04
   -.511E+02 -.432E+02 -.225E+02   0.530E+02 0.475E+02 0.235E+02   0.660E+01 0.655E+01 0.216E+01   0.516E-04 0.464E-05 0.418E-05
   -.633E+02 -.206E+02 -.220E+02   0.751E+02 0.145E+02 0.270E+02   0.143E+02 -.403E+01 0.558E+01   0.847E-05 0.851E-05 0.287E-04
   0.102E+02 -.196E+02 -.884E+01   -.319E+02 0.195E+02 0.359E+02   -.157E+02 -.802E-01 0.131E+02   0.752E-04 -.168E-03 -.628E-04
   0.231E+02 -.397E+01 0.990E+02   -.271E+02 0.644E+01 -.110E+03   -.224E+00 0.660E+01 -.459E+01   -.201E-04 -.207E-04 -.135E-03
   0.967E+02 0.161E+02 -.246E+02   -.108E+03 -.211E+02 0.269E+02   -.342E+00 -.328E+01 0.784E+00   -.108E-03 0.228E-03 0.210E-03
   0.172E+02 0.923E+02 -.375E+02   -.220E+02 -.107E+03 0.449E+02   -.223E+01 -.419E+01 0.721E+01   -.298E-04 -.209E-03 0.108E-03
 -----------------------------------------------------------------------------------------------
   -.147E+02 -.861E+01 0.521E+00   -.107E-13 -.142E-13 -.142E-13   0.147E+02 0.860E+01 -.521E+00   -.196E-04 -.129E-03 0.138E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.00000      3.50000      1.50000        25.956690     17.307312    -55.953365
      2.50000      4.50000      4.00000         8.591909     10.802214      3.186522
      4.50000      2.00000      3.50000        26.213217    -10.123393     10.592883
      3.43145      3.11950      2.80755       -37.399957     -0.171598     40.122725
      6.44025      5.75220      3.93585        -4.209323      9.079456    -15.658599
      5.31195      6.50440      5.81635       -12.059428     -8.248022      3.064286
      6.81635      4.62390      5.44025        -7.093107    -18.645970     14.645548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000175     -0.000832      0.000368


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


    POTLOK:  cpu time    0.72: real time    0.59


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


  FORCES: max atom, RMS    64.063030   24.213550
  FORCE total and by dimension   64.063030   55.953365
 Finite differences:
   Step               POTIM =   1.000000000000000E-002
   Degrees of freedom DOF   =            3
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
    WAVPRE:  cpu time    0.13: real time    0.13
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.14: real time    0.04
     LOOP+:  cpu time   45.25: real time   21.14
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.92: real time    0.80
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    2.23: real time    0.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    3.55: real time    1.69

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.2596981E+00  (-0.1888733E-02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4997585 magnetization 

 Broyden mixing:
  rms(total) = 0.47563E-02    rms(broyden)= 0.47549E-02
  rms(prec ) = 0.84956E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -623.03980469
  -1/2 Hartree   DENC   =      -232.95514185
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.66863015
  PAW double counting   =       693.45087826     -540.64453475
  entropy T*S    EENTRO =        -0.05596958
  eigenvalues    EBANDS =      -111.98264152
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.88573573 eV

  energy without entropy =        5.94170532  energy(sigma->0) =        5.90439226


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




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


    POTLOK:  cpu time    0.46: real time    0.46
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    3.14: real time    0.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.16
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.00: real time    1.58

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2148794E-04  (-0.5308473E-04)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4997625 magnetization 

 Broyden mixing:
  rms(total) = 0.26697E-02    rms(broyden)= 0.26695E-02
  rms(prec ) = 0.44046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8908
  1.8908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -623.03980469
  -1/2 Hartree   DENC   =      -232.97726415
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.66906971
  PAW double counting   =       693.14980792     -540.34017294
  entropy T*S    EENTRO =        -0.05596757
  eigenvalues    EBANDS =      -111.96335167
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.88575722 eV

  energy without entropy =        5.94172479  energy(sigma->0) =        5.90441308


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.76: real time    0.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.51: real time    1.11

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2400594E-04  (-0.3435955E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4996335 magnetization 

 Broyden mixing:
  rms(total) = 0.86903E-03    rms(broyden)= 0.86898E-03
  rms(prec ) = 0.13722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6605
  2.2715  1.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -623.03980469
  -1/2 Hartree   DENC   =      -232.98518312
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.66993968
  PAW double counting   =       692.82289405     -540.00900211
  entropy T*S    EENTRO =        -0.05596524
  eigenvalues    EBANDS =      -111.95879800
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.88578123 eV

  energy without entropy =        5.94174647  energy(sigma->0) =        5.90443631


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.77: real time    0.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.33: real time    0.20
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    3.66: real time    1.47

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3449877E-05  (-0.3997311E-06)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4996357 magnetization 

 Broyden mixing:
  rms(total) = 0.24628E-03    rms(broyden)= 0.24626E-03
  rms(prec ) = 0.43482E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6454
  2.4331  1.0159  1.4871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -623.03980469
  -1/2 Hartree   DENC   =      -232.98689279
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67027787
  PAW double counting   =       692.67363783     -539.85772755
  entropy T*S    EENTRO =        -0.05596456
  eigenvalues    EBANDS =      -111.95876571
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.88578468 eV

  energy without entropy =        5.94174924  energy(sigma->0) =        5.90443953


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




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


    POTLOK:  cpu time    0.51: real time    0.45
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.07: real time    0.29
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    0.83

 eigenvalue-minimisations  :    22
 total energy-change (2. order) : 0.7188822E-06  (-0.5880614E-07)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4996357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -623.03980469
  -1/2 Hartree   DENC   =      -232.98712965
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67036607
  PAW double counting   =       692.62551290     -539.80892797
  entropy T*S    EENTRO =        -0.05596448
  eigenvalues    EBANDS =      -111.95911468
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.88578539 eV

  energy without entropy =        5.94174988  energy(sigma->0) =        5.90444022


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  1.0621
  (the norm of the test charge is              1.0000)
       1 -18.2117       2 -15.3012       3 -16.2852       4 -55.8751       5 -52.4761
       6 -52.6333       7 -52.2822
 
 
 
 E-fermi :   3.7351     XC(G=0):  -8.6904     alpha+bet : -8.5302
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4833      2.00000
      2     -12.0582      2.00000
      3      -9.5242      2.00000
      4      -6.1132      2.00000
      5      -5.2462      2.00000
      6      -4.6396      2.00000
      7      -3.8215      2.00000
      8      -2.6141      2.00000
      9      -2.1415      2.00000
     10      -1.8957      2.00000
     11      -0.2595      2.00000
     12       0.8967      2.00000
     13       1.8612      2.00000
     14       2.1922      2.00000
     15       3.7350      1.00078
     16       4.2812     -0.00078
     17       5.0374      0.00000
     18       5.8322      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
  7.087   0.245  -0.177   0.496  -0.256  -0.021   0.056  -0.029
  0.245   0.001  -0.015   0.041  -0.021  -0.003   0.008  -0.004
 -0.177  -0.015   1.463  -0.066   0.026   0.007  -0.004   0.002
  0.496   0.041  -0.066   1.655  -0.086  -0.004   0.019  -0.005
 -0.256  -0.021   0.026  -0.086   1.488   0.002  -0.005   0.009
 -0.021  -0.003   0.007  -0.004   0.002   0.015  -0.001   0.000
  0.056   0.008  -0.004   0.019  -0.005  -0.001   0.017  -0.001
 -0.029  -0.004   0.002  -0.005   0.009   0.000  -0.001   0.015
  0.076   0.005  -0.081   0.038  -0.063  -0.008   0.002  -0.006
 -0.194  -0.012   0.157  -0.135   0.038   0.016  -0.010   0.002
  0.303   0.018  -0.017   0.295  -0.026   0.001   0.024   0.001
 -0.255  -0.016   0.038  -0.207   0.186   0.002  -0.014   0.018
  0.037   0.002   0.043   0.014  -0.082   0.005   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.090  -0.263  -0.140   0.693  -0.380  -0.077   0.251  -0.028   0.029  -0.103   0.215  -0.167   0.048
 -0.263   0.869   0.282  -0.080   0.365  -0.159   0.352  -0.254  -0.048   0.110  -0.107   0.015  -0.014
 -0.140   0.282   1.384  -0.117   0.039  -0.437   0.242  -0.013  -0.205   0.243   0.096   0.053   0.074
  0.693  -0.080  -0.117   2.379  -0.058   0.124  -0.509  -0.086  -0.046  -0.056   0.373  -0.193  -0.029
 -0.380   0.365   0.039  -0.058   1.253   0.006   0.004  -0.420  -0.111  -0.018   0.061   0.214  -0.153
 -0.077  -0.159  -0.437   0.124   0.006   0.187  -0.154   0.012   0.058  -0.084  -0.006  -0.015  -0.047
  0.251   0.352   0.242  -0.509   0.004  -0.154   0.671  -0.082  -0.047   0.097  -0.068   0.106   0.021
 -0.028  -0.254  -0.013  -0.086  -0.420   0.012  -0.082   0.221   0.037   0.009  -0.020  -0.042   0.070
  0.029  -0.048  -0.205  -0.046  -0.111   0.058  -0.047   0.037   0.054  -0.042  -0.048  -0.047   0.006
 -0.103   0.110   0.243  -0.056  -0.018  -0.084   0.097   0.009  -0.042   0.136   0.018   0.012   0.026
  0.215  -0.107   0.096   0.373   0.061  -0.006  -0.068  -0.020  -0.048   0.018   0.151   0.032  -0.011
 -0.167   0.015   0.053  -0.193   0.214  -0.015   0.106  -0.042  -0.047   0.012   0.032   0.172  -0.022
  0.048  -0.014   0.074  -0.029  -0.153  -0.047   0.021   0.070   0.006   0.026  -0.011  -0.022   0.048


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         5.885785 eV

  energy  without entropy=        5.941750  energy(sigma->0) =        5.904440
 
    CHARGE:  cpu time    0.15: real time    0.12
    FORLOC:  cpu time    0.06: real time    0.06
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.35: real time    0.81
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.18: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    65.88305    65.88305    65.88305
  Ewald    -349.46156  -198.41958   -75.15962  -206.60990  -102.24031   -75.07194
  Hartree     8.22863    91.28384   133.47556  -102.35928   -22.24720   -29.03933
  E(xc)    -118.78814  -118.48335  -119.31144    -0.18589     2.02199     0.63515
  Local     -37.82046  -271.03436  -395.95944   297.92243    94.62192    85.76604
  n-local   214.48005   213.08965   222.03785    -2.13588   -14.73656    -5.35552
  augment    10.13543     9.16301    16.39246    -0.67216    -4.52854    -3.31385
  Kinetic   279.53951   281.66884   264.76211     9.76453    -6.61607     8.68891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      72.19652    73.15110   112.12052    -4.27615   -53.72476   -17.69056
  in kB     714.02243   723.46319  1108.87014   -42.29102  -531.33701  -174.95930
  external pressure =      848.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.479E+02 -.296E+02 0.170E+02   0.616E+02 0.397E+02 -.477E+02   0.123E+02 0.698E+01 -.245E+02   -.779E-04 0.386E-04 -.130E-03
   -.511E+02 -.432E+02 -.224E+02   0.531E+02 0.474E+02 0.234E+02   0.660E+01 0.654E+01 0.217E+01   0.153E-04 0.147E-03 0.131E-03
   -.632E+02 -.206E+02 -.220E+02   0.750E+02 0.145E+02 0.271E+02   0.143E+02 -.404E+01 0.558E+01   0.848E-04 -.140E-03 0.631E-04
   0.105E+02 -.196E+02 -.880E+01   -.323E+02 0.197E+02 0.352E+02   -.157E+02 0.481E-02 0.129E+02   0.196E-03 -.295E-03 -.182E-03
   0.231E+02 -.396E+01 0.990E+02   -.271E+02 0.644E+01 -.110E+03   -.219E+00 0.661E+01 -.458E+01   -.382E-03 0.125E-03 0.109E-03
   0.966E+02 0.161E+02 -.248E+02   -.108E+03 -.211E+02 0.271E+02   -.339E+00 -.329E+01 0.804E+00   -.192E-05 0.706E-04 -.185E-03
   0.172E+02 0.922E+02 -.375E+02   -.221E+02 -.107E+03 0.449E+02   -.226E+01 -.418E+01 0.723E+01   -.264E-03 -.106E-03 0.646E-04
 -----------------------------------------------------------------------------------------------
   -.147E+02 -.862E+01 0.434E+00   0.355E-14 -.142E-13 -.355E-13   0.147E+02 0.862E+01 -.433E+00   -.430E-03 -.159E-03 -.130E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.01000      3.50000      1.50000        25.972985     17.080412    -55.163687
      2.50000      4.50000      4.00000         8.592474     10.791449      3.176488
      4.50000      2.00000      3.50000        26.213945    -10.139151     10.604834
      3.43145      3.11950      2.80755       -37.466939      0.077239     39.274083
      6.44025      5.75220      3.93585        -4.200781      9.087616    -15.658120
      5.31195      6.50440      5.81635       -12.014079     -8.253943      3.109959
      6.81635      4.62390      5.44025        -7.097606    -18.643622     14.656443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000532     -0.000979      0.000248
 d Force = 0.2596484E+00[ 0.260E+00, 0.260E+00]  d Energy = 0.2596484E+00-0.904E-08
 d Force = 0.6145324E+00[ 0.616E+00, 0.613E+00]  d Ewald  = 0.6145431E+00-0.107E-04


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


    POTLOK:  cpu time    0.74: real time    0.58


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


  FORCES: max atom, RMS    63.319577   23.932551
  FORCE total and by dimension   63.319577   55.163687
 Finite differences progress:
  Degree of freedom:   1/  3
  Displacement:        1/  2
  Total:               1/  6
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
    WAVPRE:  cpu time    0.26: real time    0.26
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.14: real time    0.04
     LOOP+:  cpu time   19.61: real time   10.00
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.67: real time    0.51
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.77: real time    0.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.83: real time    1.20

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.5189328E+00  (-0.7590013E-02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5047829 magnetization 

 Broyden mixing:
  rms(total) = 0.95267E-02    rms(broyden)= 0.95240E-02
  rms(prec ) = 0.16991E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.81362414
  -1/2 Hartree   DENC   =      -233.58385165
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.68239606
  PAW double counting   =       692.62082601     -539.80417860
  entropy T*S    EENTRO =        -0.05604203
  eigenvalues    EBANDS =      -112.05759607
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.40471749 eV

  energy without entropy =        6.46075952  energy(sigma->0) =        6.42339817


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




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


    POTLOK:  cpu time    0.79: real time    0.79
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    3.06: real time    0.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.21: real time    0.11
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.16: real time    1.84

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6212455E-04  (-0.2128301E-03)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5049109 magnetization 

 Broyden mixing:
  rms(total) = 0.53390E-02    rms(broyden)= 0.53386E-02
  rms(prec ) = 0.87918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8865
  1.8865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.81362414
  -1/2 Hartree   DENC   =      -233.53874836
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.68142985
  PAW double counting   =       693.21749303     -540.40737075
  entropy T*S    EENTRO =        -0.05604486
  eigenvalues    EBANDS =      -112.09707548
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.40477962 eV

  energy without entropy =        6.46082447  energy(sigma->0) =        6.42346124


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.69: real time    0.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.44: real time    1.08

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7013474E-04  (-0.1337043E-04)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5051628 magnetization 

 Broyden mixing:
  rms(total) = 0.17405E-02    rms(broyden)= 0.17404E-02
  rms(prec ) = 0.27495E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6623
  2.2752  1.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.81362414
  -1/2 Hartree   DENC   =      -233.52401224
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67962280
  PAW double counting   =       693.87148916     -541.06991744
  entropy T*S    EENTRO =        -0.05604885
  eigenvalues    EBANDS =      -112.10499397
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.40484975 eV

  energy without entropy =        6.46089860  energy(sigma->0) =        6.42353270


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.07: real time    0.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.85: real time    1.19

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2194201E-05  (-0.1593531E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5051640 magnetization 

 Broyden mixing:
  rms(total) = 0.48074E-03    rms(broyden)= 0.48072E-03
  rms(prec ) = 0.85146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6486
  2.4294  1.0156  1.5010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.81362414
  -1/2 Hartree   DENC   =      -233.52068092
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67890587
  PAW double counting   =       694.17211162     -541.37461545
  entropy T*S    EENTRO =        -0.05605001
  eigenvalues    EBANDS =      -112.10496332
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.40485194 eV

  energy without entropy =        6.46090195  energy(sigma->0) =        6.42353528


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




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


    POTLOK:  cpu time    0.53: real time    0.46
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.35: real time    0.36
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.21: real time    0.11
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.20: real time    1.03

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1051211E-05  (-0.2466362E-06)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5051513 magnetization 

 Broyden mixing:
  rms(total) = 0.12895E-03    rms(broyden)= 0.12894E-03
  rms(prec ) = 0.26233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5919
  2.4330  1.7727  1.0809  1.0809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.81362414
  -1/2 Hartree   DENC   =      -233.52013423
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67873602
  PAW double counting   =       694.26494977     -541.46875858
  entropy T*S    EENTRO =        -0.05605008
  eigenvalues    EBANDS =      -112.10437585
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.40485089 eV

  energy without entropy =        6.46090098  energy(sigma->0) =        6.42353425


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




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


    POTLOK:  cpu time    0.53: real time    0.45
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    0.96: real time    0.26
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    0.79

 eigenvalue-minimisations  :    18
 total energy-change (2. order) :-0.1841197E-06  (-0.4084465E-07)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5051513 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.81362414
  -1/2 Hartree   DENC   =      -233.51967908
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67872696
  PAW double counting   =       694.27223863     -541.47614003
  entropy T*S    EENTRO =        -0.05605005
  eigenvalues    EBANDS =      -112.10474769
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.40485071 eV

  energy without entropy =        6.46090076  energy(sigma->0) =        6.42353406


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  1.0621
  (the norm of the test charge is              1.0000)
       1 -18.3290       2 -15.2997       3 -16.2892       4 -55.9803       5 -52.4736
       6 -52.6397       7 -52.2816
 
 
 
 E-fermi :   3.7305     XC(G=0):  -8.6876     alpha+bet : -8.5302
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4883      2.00000
      2     -12.0557      2.00000
      3      -9.5401      2.00000
      4      -6.1285      2.00000
      5      -5.2371      2.00000
      6      -4.6671      2.00000
      7      -3.8186      2.00000
      8      -2.6304      2.00000
      9      -2.1550      2.00000
     10      -1.8938      2.00000
     11      -0.2575      2.00000
     12       0.8876      2.00000
     13       1.8729      2.00000
     14       2.1941      2.00000
     15       3.7305      1.00062
     16       4.2854     -0.00062
     17       5.0344      0.00000
     18       5.8433      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
  7.127   0.250  -0.181   0.511  -0.257  -0.021   0.058  -0.029
  0.250   0.001  -0.016   0.043  -0.021  -0.003   0.009  -0.004
 -0.181  -0.016   1.468  -0.068   0.026   0.008  -0.004   0.002
  0.511   0.043  -0.068   1.667  -0.086  -0.004   0.020  -0.005
 -0.257  -0.021   0.026  -0.086   1.491   0.002  -0.005   0.009
 -0.021  -0.003   0.008  -0.004   0.002   0.015  -0.001   0.000
  0.058   0.009  -0.004   0.020  -0.005  -0.001   0.018  -0.001
 -0.029  -0.004   0.002  -0.005   0.009   0.000  -0.001   0.015
  0.076   0.005  -0.081   0.038  -0.063  -0.008   0.002  -0.006
 -0.200  -0.012   0.161  -0.139   0.038   0.017  -0.010   0.002
  0.317   0.019  -0.018   0.306  -0.026   0.001   0.025   0.001
 -0.255  -0.016   0.038  -0.208   0.187   0.002  -0.014   0.018
  0.034   0.002   0.045   0.013  -0.081   0.005   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.098  -0.254  -0.140   0.698  -0.372  -0.081   0.266  -0.031   0.027  -0.104   0.218  -0.160   0.045
 -0.254   0.879   0.282  -0.071   0.369  -0.159   0.357  -0.252  -0.047   0.109  -0.109   0.012  -0.014
 -0.140   0.282   1.403  -0.115   0.043  -0.436   0.246  -0.011  -0.205   0.249   0.100   0.053   0.075
  0.698  -0.071  -0.115   2.389  -0.037   0.125  -0.505  -0.090  -0.049  -0.053   0.371  -0.186  -0.030
 -0.372   0.369   0.043  -0.037   1.260   0.006   0.004  -0.420  -0.113  -0.018   0.062   0.217  -0.152
 -0.081  -0.159  -0.436   0.125   0.006   0.186  -0.156   0.011   0.056  -0.084  -0.006  -0.014  -0.048
  0.266   0.357   0.246  -0.505   0.004  -0.156   0.686  -0.080  -0.047   0.096  -0.067   0.107   0.021
 -0.031  -0.252  -0.011  -0.090  -0.420   0.011  -0.080   0.219   0.036   0.010  -0.018  -0.041   0.069
  0.027  -0.047  -0.205  -0.049  -0.113   0.056  -0.047   0.036   0.054  -0.042  -0.048  -0.049   0.006
 -0.104   0.109   0.249  -0.053  -0.018  -0.084   0.096   0.010  -0.042   0.139   0.020   0.013   0.027
  0.218  -0.109   0.100   0.371   0.062  -0.006  -0.067  -0.018  -0.048   0.020   0.152   0.035  -0.010
 -0.160   0.012   0.053  -0.186   0.217  -0.014   0.107  -0.041  -0.049   0.013   0.035   0.176  -0.021
  0.045  -0.014   0.075  -0.030  -0.152  -0.048   0.021   0.069   0.006   0.027  -0.010  -0.021   0.048


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         6.404851 eV

  energy  without entropy=        6.460901  energy(sigma->0) =        6.423534
 
    CHARGE:  cpu time    0.15: real time    0.11
    FORLOC:  cpu time    0.06: real time    0.06
    FORNL :  cpu time    0.39: real time    0.39
    STRESS:  cpu time    1.32: real time    0.70
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.17: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    65.88305    65.88305    65.88305
  Ewald    -350.96229  -198.49031   -72.36198  -207.78151  -102.96650   -74.48230
  Hartree     8.05171    91.43929   134.02717  -102.83221   -22.37608   -29.15329
  E(xc)    -118.82314  -118.53702  -119.39718    -0.18187     2.03087     0.60049
  Local     -36.94751  -271.39979  -397.73208   299.48254    94.97991    85.40953
  n-local   214.68650   213.45157   222.67438    -2.19797   -14.81961    -5.14140
  augment    10.01349     9.14251    16.66095    -0.68014    -4.61979    -3.28691
  Kinetic   279.89600   281.85690   264.80841     9.83193    -6.53819     8.63300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      71.79781    73.34620   114.56273    -4.35922   -54.30940   -17.42088
  in kB     710.07916   725.39274  1133.02353   -43.11262  -537.11905  -172.29218
  external pressure =      856.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.472E+02 -.295E+02 0.169E+02   0.610E+02 0.400E+02 -.486E+02   0.122E+02 0.711E+01 -.250E+02   0.772E-05 -.780E-04 0.223E-03
   -.510E+02 -.433E+02 -.225E+02   0.530E+02 0.475E+02 0.236E+02   0.659E+01 0.655E+01 0.216E+01   -.506E-04 -.191E-03 -.165E-03
   -.634E+02 -.207E+02 -.219E+02   0.752E+02 0.146E+02 0.269E+02   0.143E+02 -.403E+01 0.557E+01   -.960E-04 0.194E-03 -.121E-03
   0.992E+01 -.196E+02 -.889E+01   -.316E+02 0.193E+02 0.366E+02   -.156E+02 -.164E+00 0.133E+02   -.569E-04 0.748E-04 -.513E-04
   0.232E+02 -.397E+01 0.990E+02   -.272E+02 0.645E+01 -.110E+03   -.230E+00 0.659E+01 -.459E+01   0.412E-03 0.932E-06 -.114E-03
   0.968E+02 0.161E+02 -.244E+02   -.109E+03 -.211E+02 0.267E+02   -.345E+00 -.327E+01 0.762E+00   0.209E-03 0.187E-03 0.224E-03
   0.171E+02 0.923E+02 -.375E+02   -.220E+02 -.107E+03 0.449E+02   -.220E+01 -.420E+01 0.720E+01   0.294E-03 0.810E-04 0.330E-05
 -----------------------------------------------------------------------------------------------
   -.147E+02 -.859E+01 0.608E+00   -.355E-14 -.284E-13 -.213E-13   0.147E+02 0.859E+01 -.608E+00   0.719E-03 0.268E-03 -.108E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.99000      3.50000      1.50000        25.926716     17.532951    -56.738683
      2.50000      4.50000      4.00000         8.591639     10.812987      3.196570
      4.50000      2.00000      3.50000        26.212221    -10.107464     10.580800
      3.43145      3.11950      2.80755       -37.318795     -0.419539     40.968085
      6.44025      5.75220      3.93585        -4.218209      9.071303    -15.659210
      5.31195      6.50440      5.81635       -12.105062     -8.241985      3.017696
      6.81635      4.62390      5.44025        -7.088510    -18.648252     14.634742
 -----------------------------------------------------------------------------------
    total drift:                               -0.000387     -0.000999      0.000297
 d Force =-0.5189970E+00[-0.519E+00,-0.519E+00]  d Energy =-0.5190653E+00 0.683E-04
 d Force =-0.1226095E+01[-0.122E+01,-0.123E+01]  d Ewald  =-0.1226181E+01 0.856E-04


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


    POTLOK:  cpu time    0.72: real time    0.57


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


  FORCES: max atom, RMS    64.798743   24.491623
  FORCE total and by dimension   64.798743   56.738683
 Finite differences progress:
  Degree of freedom:   1/  3
  Displacement:        2/  2
  Total:               2/  6
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
    WAVPRE:  cpu time    0.26: real time    0.26
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.13: real time    0.04
     LOOP+:  cpu time   20.19: real time   10.26
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.49
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.76: real time    0.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.13
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.81: real time    1.18

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.4336970E+00  (-0.3912791E-02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5013088 magnetization 

 Broyden mixing:
  rms(total) = 0.71935E-02    rms(broyden)= 0.71912E-02
  rms(prec ) = 0.13483E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.82565797
  -1/2 Hartree   DENC   =      -233.01615957
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67000533
  PAW double counting   =       694.27681949     -541.48077401
  entropy T*S    EENTRO =        -0.05594670
  eigenvalues    EBANDS =      -112.03870205
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.97115389 eV

  energy without entropy =        6.02710059  energy(sigma->0) =        5.98980279


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




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


    POTLOK:  cpu time    0.52: real time    0.52
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.08: real time    0.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.92: real time    1.29

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7993378E-04  (-0.1218432E-03)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5016384 magnetization 

 Broyden mixing:
  rms(total) = 0.40152E-02    rms(broyden)= 0.40149E-02
  rms(prec ) = 0.67806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8284
  1.8284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.82565797
  -1/2 Hartree   DENC   =      -233.05106808
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67037757
  PAW double counting   =       693.79757328     -540.99579245
  entropy T*S    EENTRO =        -0.05594077
  eigenvalues    EBANDS =      -112.00908265
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.97123382 eV

  energy without entropy =        6.02717460  energy(sigma->0) =        5.98988075


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.83: real time    0.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.33: real time    0.20
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    3.70: real time    1.49

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.5809714E-04  (-0.9894008E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5014364 magnetization 

 Broyden mixing:
  rms(total) = 0.13512E-02    rms(broyden)= 0.13511E-02
  rms(prec ) = 0.21423E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  2.2439  1.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.82565797
  -1/2 Hartree   DENC   =      -233.06590344
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67158863
  PAW double counting   =       693.29267318     -540.48365088
  entropy T*S    EENTRO =        -0.05593828
  eigenvalues    EBANDS =      -112.00022208
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.97129192 eV

  energy without entropy =        6.02723020  energy(sigma->0) =        5.98993801


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




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


    POTLOK:  cpu time    0.48: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.92: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.73: real time    1.14

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7583855E-05  (-0.1007377E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5014611 magnetization 

 Broyden mixing:
  rms(total) = 0.40821E-03    rms(broyden)= 0.40819E-03
  rms(prec ) = 0.67969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6252
  2.4133  0.9934  1.4688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.82565797
  -1/2 Hartree   DENC   =      -233.07022261
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67201023
  PAW double counting   =       693.05714700     -540.24463460
  entropy T*S    EENTRO =        -0.05593711
  eigenvalues    EBANDS =      -111.99896502
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.97129950 eV

  energy without entropy =        6.02723661  energy(sigma->0) =        5.98994521


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




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


    POTLOK:  cpu time    0.54: real time    0.49
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.11: real time    0.30
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.12
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.06: real time    1.00

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1340459E-05  (-0.1131801E-06)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5014719 magnetization 

 Broyden mixing:
  rms(total) = 0.11570E-03    rms(broyden)= 0.11569E-03
  rms(prec ) = 0.22511E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6058
  2.4577  1.0184  1.1412  1.8059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.82565797
  -1/2 Hartree   DENC   =      -233.07074958
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67217586
  PAW double counting   =       692.97570526     -540.16193591
  entropy T*S    EENTRO =        -0.05593693
  eigenvalues    EBANDS =      -111.99952820
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.97130084 eV

  energy without entropy =        6.02723778  energy(sigma->0) =        5.98994649


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




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


    POTLOK:  cpu time    0.64: real time    0.49
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.06: real time    0.28
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    0.86

 eigenvalue-minimisations  :    18
 total energy-change (2. order) : 0.1695553E-06  (-0.2467887E-07)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5014719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.82565797
  -1/2 Hartree   DENC   =      -233.07107523
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67220633
  PAW double counting   =       692.96312197     -540.14915473
  entropy T*S    EENTRO =        -0.05593705
  eigenvalues    EBANDS =      -111.99936968
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.97130101 eV

  energy without entropy =        6.02723806  energy(sigma->0) =        5.98994670


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  1.0621
  (the norm of the test charge is              1.0000)
       1 -18.2307       2 -15.3001       3 -16.2879       4 -55.8894       5 -52.4763
       6 -52.6366       7 -52.2821
 
 
 
 E-fermi :   3.7315     XC(G=0):  -8.6899     alpha+bet : -8.5302
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4839      2.00000
      2     -12.0536      2.00000
      3      -9.5343      2.00000
      4      -6.1152      2.00000
      5      -5.2387      2.00000
      6      -4.6485      2.00000
      7      -3.8217      2.00000
      8      -2.6170      2.00000
      9      -2.1540      2.00000
     10      -1.8925      2.00000
     11      -0.2570      2.00000
     12       0.8927      2.00000
     13       1.8670      2.00000
     14       2.1913      2.00000
     15       3.7314      1.00083
     16       4.2750     -0.00083
     17       5.0346      0.00000
     18       5.8406      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
  7.093   0.246  -0.181   0.498  -0.254  -0.021   0.056  -0.029
  0.246   0.001  -0.016   0.042  -0.021  -0.003   0.008  -0.004
 -0.181  -0.016   1.465  -0.068   0.027   0.008  -0.004   0.002
  0.498   0.042  -0.068   1.657  -0.085  -0.004   0.019  -0.005
 -0.254  -0.021   0.027  -0.085   1.488   0.002  -0.005   0.009
 -0.021  -0.003   0.008  -0.004   0.002   0.015  -0.001   0.000
  0.056   0.008  -0.004   0.019  -0.005  -0.001   0.017  -0.001
 -0.029  -0.004   0.002  -0.005   0.009   0.000  -0.001   0.015
  0.078   0.005  -0.081   0.038  -0.064  -0.008   0.002  -0.006
 -0.199  -0.012   0.158  -0.139   0.038   0.016  -0.010   0.002
  0.306   0.018  -0.017   0.296  -0.026   0.001   0.024   0.001
 -0.252  -0.016   0.038  -0.206   0.184   0.002  -0.014   0.018
  0.034   0.002   0.045   0.013  -0.080   0.005   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.093  -0.261  -0.145   0.693  -0.376  -0.079   0.255  -0.028   0.030  -0.107   0.216  -0.163   0.046
 -0.261   0.872   0.281  -0.074   0.367  -0.160   0.351  -0.253  -0.048   0.110  -0.107   0.014  -0.014
 -0.145   0.281   1.389  -0.123   0.041  -0.438   0.243  -0.012  -0.204   0.243   0.099   0.053   0.076
  0.693  -0.074  -0.123   2.384  -0.050   0.125  -0.509  -0.088  -0.047  -0.059   0.371  -0.191  -0.029
 -0.376   0.367   0.041  -0.050   1.251   0.004   0.003  -0.420  -0.114  -0.018   0.060   0.213  -0.152
 -0.079  -0.160  -0.438   0.125   0.004   0.188  -0.157   0.012   0.057  -0.084  -0.007  -0.015  -0.048
  0.255   0.351   0.243  -0.509   0.003  -0.157   0.674  -0.079  -0.047   0.096  -0.067   0.107   0.021
 -0.028  -0.253  -0.012  -0.088  -0.420   0.012  -0.079   0.220   0.037   0.009  -0.019  -0.041   0.069
  0.030  -0.048  -0.204  -0.047  -0.114   0.057  -0.047   0.037   0.054  -0.042  -0.048  -0.048   0.006
 -0.107   0.110   0.243  -0.059  -0.018  -0.084   0.096   0.009  -0.042   0.135   0.018   0.012   0.027
  0.216  -0.107   0.099   0.371   0.060  -0.007  -0.067  -0.019  -0.048   0.018   0.151   0.033  -0.009
 -0.163   0.014   0.053  -0.191   0.213  -0.015   0.107  -0.041  -0.048   0.012   0.033   0.173  -0.021
  0.046  -0.014   0.076  -0.029  -0.152  -0.048   0.021   0.069   0.006   0.027  -0.009  -0.021   0.048


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         5.971301 eV

  energy  without entropy=        6.027238  energy(sigma->0) =        5.989947
 
    CHARGE:  cpu time    0.21: real time    0.12
    FORLOC:  cpu time    0.06: real time    0.06
    FORNL :  cpu time    0.39: real time    0.39
    STRESS:  cpu time    1.31: real time    0.69
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.18: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    65.88305    65.88305    65.88305
  Ewald    -350.02687  -198.12966   -74.67009  -206.54771  -103.02101   -74.41805
  Hartree     8.19795    91.30685   133.56781  -102.41587   -22.29354   -29.03491
  E(xc)    -118.78937  -118.50165  -119.33408    -0.18756     2.04174     0.61266
  Local     -37.60833  -271.12490  -396.29300   298.05069    94.96140    85.41482
  n-local   214.45489   213.19721   222.14446    -2.12174   -14.87268    -5.20704
  augment    10.07447     9.21324    16.43943    -0.64969    -4.61723    -3.25736
  Kinetic   279.67625   281.60841   264.82902     9.70913    -6.55053     8.62881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      71.86205    73.45256   112.56660    -4.16275   -54.35185   -17.26107
  in kB     710.71445   726.44464  1113.28183   -41.16952  -537.53890  -170.71165
  external pressure =      850.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.476E+02 -.299E+02 0.168E+02   0.612E+02 0.402E+02 -.476E+02   0.122E+02 0.718E+01 -.245E+02   0.956E-04 0.644E-04 -.204E-03
   -.510E+02 -.432E+02 -.225E+02   0.530E+02 0.475E+02 0.236E+02   0.660E+01 0.656E+01 0.216E+01   0.388E-04 0.147E-03 0.158E-03
   -.632E+02 -.206E+02 -.218E+02   0.751E+02 0.146E+02 0.268E+02   0.143E+02 -.402E+01 0.555E+01   0.134E-03 -.104E-03 0.141E-03
   0.102E+02 -.193E+02 -.879E+01   -.318E+02 0.190E+02 0.354E+02   -.156E+02 -.164E+00 0.129E+02   0.166E-03 -.414E-04 0.884E-04
   0.231E+02 -.403E+01 0.990E+02   -.271E+02 0.651E+01 -.110E+03   -.215E+00 0.661E+01 -.458E+01   -.353E-03 -.969E-04 0.114E-03
   0.967E+02 0.162E+02 -.246E+02   -.108E+03 -.212E+02 0.269E+02   -.355E+00 -.330E+01 0.781E+00   -.161E-03 -.189E-03 -.110E-03
   0.172E+02 0.922E+02 -.376E+02   -.220E+02 -.107E+03 0.450E+02   -.223E+01 -.420E+01 0.722E+01   -.315E-03 -.541E-04 0.377E-05
 -----------------------------------------------------------------------------------------------
   -.147E+02 -.866E+01 0.475E+00   0.355E-14 0.000E+00 0.711E-14   0.147E+02 0.866E+01 -.475E+00   -.395E-03 -.274E-03 0.191E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.00000      3.51000      1.50000        25.728143     17.518722    -55.350631
      2.50000      4.50000      4.00000         8.586226     10.794281      3.185147
      4.50000      2.00000      3.50000        26.197695    -10.088870     10.553144
      3.43145      3.11950      2.80755       -37.152080     -0.426830     39.545387
      6.44025      5.75220      3.93585        -4.204706      9.088029    -15.662618
      5.31195      6.50440      5.81635       -12.074965     -8.257505      3.066177
      6.81635      4.62390      5.44025        -7.080312    -18.627827     14.663394
 -----------------------------------------------------------------------------------
    total drift:                               -0.000488     -0.000843      0.000268
 d Force = 0.4335327E+00[ 0.432E+00, 0.435E+00]  d Energy = 0.4335497E+00-0.170E-04
 d Force = 0.1011996E+01[ 0.101E+01, 0.101E+01]  d Ewald  = 0.1012034E+01-0.377E-04


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


    POTLOK:  cpu time    0.72: real time    0.57


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


  FORCES: max atom, RMS    63.502246   24.001593
  FORCE total and by dimension   63.502246   55.350631
 Finite differences progress:
  Degree of freedom:   2/  3
  Displacement:        1/  2
  Total:               3/  6
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
    WAVPRE:  cpu time    0.26: real time    0.26
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.14: real time    0.04
     LOOP+:  cpu time   20.20: real time   10.12
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.68: real time    0.52
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.72: real time    0.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.11
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.78: real time    1.19

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.3459919E+00  (-0.8169061E-02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5034549 magnetization 

 Broyden mixing:
  rms(total) = 0.87240E-02    rms(broyden)= 0.87220E-02
  rms(prec ) = 0.15550E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.02860750
  -1/2 Hartree   DENC   =      -233.48192590
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67792878
  PAW double counting   =       692.96222542     -540.14824821
  entropy T*S    EENTRO =        -0.05606567
  eigenvalues    EBANDS =      -112.03373665
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.31729274 eV

  energy without entropy =        6.37335841  energy(sigma->0) =        6.33598130


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




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


    POTLOK:  cpu time    0.73: real time    0.73
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    3.14: real time    0.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.33: real time    0.20
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    4.32: real time    1.89

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4812310E-04  (-0.1788427E-03)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5032714 magnetization 

 Broyden mixing:
  rms(total) = 0.47218E-02    rms(broyden)= 0.47215E-02
  rms(prec ) = 0.78440E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9242
  1.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.02860750
  -1/2 Hartree   DENC   =      -233.45583911
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67783142
  PAW double counting   =       693.30939117     -540.50030277
  entropy T*S    EENTRO =        -0.05606908
  eigenvalues    EBANDS =      -112.05498046
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.31734086 eV

  energy without entropy =        6.37340995  energy(sigma->0) =        6.33603056


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    3.35: real time    0.92
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.21: real time    0.11
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.10: real time    1.56

 eigenvalue-minimisations  :    54
 total energy-change (2. order) : 0.5515796E-04  (-0.1406169E-04)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5033571 magnetization 

 Broyden mixing:
  rms(total) = 0.13768E-02    rms(broyden)= 0.13767E-02
  rms(prec ) = 0.22070E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7007
  2.3097  1.0918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.02860750
  -1/2 Hartree   DENC   =      -233.44026892
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67722293
  PAW double counting   =       693.71594455     -540.91346647
  entropy T*S    EENTRO =        -0.05606986
  eigenvalues    EBANDS =      -112.06449287
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.31739602 eV

  energy without entropy =        6.37346589  energy(sigma->0) =        6.33608598


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.69: real time    0.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.47: real time    1.08

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6166179E-06  (-0.1394712E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5033348 magnetization 

 Broyden mixing:
  rms(total) = 0.45996E-03    rms(broyden)= 0.45994E-03
  rms(prec ) = 0.76517E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6304
  2.4125  0.9837  1.4950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.02860750
  -1/2 Hartree   DENC   =      -233.43611246
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67704629
  PAW double counting   =       693.86641491     -541.06647493
  entropy T*S    EENTRO =        -0.05607050
  eigenvalues    EBANDS =      -112.06628663
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.31739664 eV

  energy without entropy =        6.37346714  energy(sigma->0) =        6.33608680


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.11: real time    0.30
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.75: real time    0.87

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.8743377E-06  (-0.2097537E-06)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5033348 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.02860750
  -1/2 Hartree   DENC   =      -233.43624638
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.67690186
  PAW double counting   =       693.92388866     -541.12496933
  entropy T*S    EENTRO =        -0.05607055
  eigenvalues    EBANDS =      -112.06527733
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.31739576 eV

  energy without entropy =        6.37346631  energy(sigma->0) =        6.33608595


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  1.0621
  (the norm of the test charge is              1.0000)
       1 -18.3096       2 -15.3008       3 -16.2863       4 -55.9657       5 -52.4735
       6 -52.6364       7 -52.2819
 
 
 
 E-fermi :   3.7342     XC(G=0):  -8.6880     alpha+bet : -8.5302
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4878      2.00000
      2     -12.0605      2.00000
      3      -9.5299      2.00000
      4      -6.1266      2.00000
      5      -5.2448      2.00000
      6      -4.6582      2.00000
      7      -3.8184      2.00000
      8      -2.6276      2.00000
      9      -2.1425      2.00000
     10      -1.8972      2.00000
     11      -0.2600      2.00000
     12       0.8917      2.00000
     13       1.8671      2.00000
     14       2.1950      2.00000
     15       3.7342      1.00059
     16       4.2915     -0.00059
     17       5.0371      0.00000
     18       5.8349      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
  7.121   0.249  -0.177   0.510  -0.259  -0.021   0.058  -0.029
  0.249   0.001  -0.015   0.043  -0.021  -0.003   0.009  -0.004
 -0.177  -0.015   1.466  -0.066   0.026   0.008  -0.004   0.002
  0.510   0.043  -0.066   1.665  -0.087  -0.004   0.019  -0.005
 -0.259  -0.021   0.026  -0.087   1.492   0.002  -0.005   0.009
 -0.021  -0.003   0.008  -0.004   0.002   0.015  -0.001   0.000
  0.058   0.009  -0.004   0.019  -0.005  -0.001   0.018  -0.001
 -0.029  -0.004   0.002  -0.005   0.009   0.000  -0.001   0.015
  0.075   0.005  -0.081   0.037  -0.062  -0.008   0.002  -0.006
 -0.194  -0.012   0.159  -0.136   0.037   0.017  -0.010   0.002
  0.315   0.019  -0.017   0.304  -0.027   0.001   0.025   0.001
 -0.258  -0.016   0.037  -0.210   0.189   0.002  -0.014   0.018
  0.038   0.002   0.044   0.015  -0.082   0.005   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.095  -0.256  -0.135   0.698  -0.376  -0.078   0.262  -0.032   0.026  -0.100   0.217  -0.164   0.047
 -0.256   0.876   0.283  -0.077   0.367  -0.157   0.358  -0.253  -0.047   0.109  -0.109   0.013  -0.015
 -0.135   0.283   1.398  -0.109   0.041  -0.435   0.244  -0.011  -0.206   0.249   0.097   0.052   0.073
  0.698  -0.077  -0.109   2.385  -0.046   0.125  -0.505  -0.088  -0.048  -0.051   0.373  -0.188  -0.030
 -0.376   0.367   0.041  -0.046   1.261   0.007   0.004  -0.420  -0.111  -0.018   0.064   0.218  -0.153
 -0.078  -0.157  -0.435   0.125   0.007   0.185  -0.154   0.010   0.057  -0.084  -0.005  -0.014  -0.047
  0.262   0.358   0.244  -0.505   0.004  -0.154   0.683  -0.083  -0.047   0.097  -0.068   0.106   0.021
 -0.032  -0.253  -0.011  -0.088  -0.420   0.010  -0.083   0.220   0.036   0.009  -0.019  -0.042   0.069
  0.026  -0.047  -0.206  -0.048  -0.111   0.057  -0.047   0.036   0.053  -0.043  -0.048  -0.048   0.006
 -0.100   0.109   0.249  -0.051  -0.018  -0.084   0.097   0.009  -0.043   0.139   0.020   0.012   0.026
  0.217  -0.109   0.097   0.373   0.064  -0.005  -0.068  -0.019  -0.048   0.020   0.152   0.035  -0.011
 -0.164   0.013   0.052  -0.188   0.218  -0.014   0.106  -0.042  -0.048   0.012   0.035   0.175  -0.022
  0.047  -0.015   0.073  -0.030  -0.153  -0.047   0.021   0.069   0.006   0.026  -0.011  -0.022   0.048


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         6.317396 eV

  energy  without entropy=        6.373466  energy(sigma->0) =        6.336086
 
    CHARGE:  cpu time    0.21: real time    0.12
    FORLOC:  cpu time    0.06: real time    0.06
    FORNL :  cpu time    0.39: real time    0.39
    STRESS:  cpu time    1.32: real time    0.70
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.18: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    65.88305    65.88305    65.88305
  Ewald    -350.40141  -198.77124   -72.85690  -207.84462  -102.17812   -75.14423
  Hartree     8.08030    91.41939   133.93709  -102.77674   -22.33132   -29.15693
  E(xc)    -118.82176  -118.51886  -119.37450    -0.18021     2.01095     0.62323
  Local     -37.14959  -271.31968  -397.40312   299.35552    94.64500    85.75796
  n-local   214.71064   213.34461   222.56707    -2.21206   -14.68199    -5.29184
  augment    10.07532     9.09263    16.61365    -0.70276    -4.52950    -3.34549
  Kinetic   279.76114   281.91722   264.74160     9.88704    -6.60461     8.69334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      72.13770    73.04712   114.10794    -4.47383   -53.66960   -17.86396
  in kB     713.44063   722.43484  1128.52563   -44.24606  -530.79143  -176.67426
  external pressure =      854.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.475E+02 -.293E+02 0.170E+02   0.614E+02 0.395E+02 -.486E+02   0.123E+02 0.691E+01 -.250E+02   -.125E-03 0.516E-03 0.490E-03
   -.511E+02 -.432E+02 -.224E+02   0.531E+02 0.475E+02 0.234E+02   0.659E+01 0.654E+01 0.216E+01   0.709E-03 -.339E-04 -.314E-03
   -.633E+02 -.206E+02 -.222E+02   0.752E+02 0.145E+02 0.272E+02   0.143E+02 -.405E+01 0.561E+01   -.187E-03 0.293E-03 0.580E-04
   0.102E+02 -.199E+02 -.890E+01   -.321E+02 0.200E+02 0.364E+02   -.158E+02 0.692E-02 0.132E+02   0.124E-03 0.326E-03 0.156E-03
   0.231E+02 -.390E+01 0.991E+02   -.271E+02 0.638E+01 -.110E+03   -.234E+00 0.660E+01 -.459E+01   0.402E-03 0.719E-03 -.714E-03
   0.967E+02 0.160E+02 -.247E+02   -.108E+03 -.210E+02 0.270E+02   -.328E+00 -.326E+01 0.786E+00   -.374E-03 0.120E-02 0.678E-03
   0.172E+02 0.923E+02 -.374E+02   -.221E+02 -.107E+03 0.448E+02   -.223E+01 -.418E+01 0.721E+01   0.542E-03 -.512E-03 0.375E-03
 -----------------------------------------------------------------------------------------------
   -.147E+02 -.856E+01 0.565E+00   -.320E-13 -.142E-13 -.213E-13   0.147E+02 0.855E+01 -.566E+00   0.109E-02 0.251E-02 0.729E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.00000      3.49000      1.50000        26.180599     17.084529    -56.546402
      2.50000      4.50000      4.00000         8.597585     10.809918      3.187600
      4.50000      2.00000      3.50000        26.228564    -10.157712     10.632665
      3.43145      3.11950      2.80755       -37.643502      0.095170     40.690296
      6.44025      5.75220      3.93585        -4.213990      9.070875    -15.654830
      5.31195      6.50440      5.81635       -12.043731     -8.238632      3.062815
      6.81635      4.62390      5.44025        -7.105523    -18.664147     14.627858
 -----------------------------------------------------------------------------------
    total drift:                                0.000036     -0.000467      0.000103
 d Force =-0.3460325E+00[-0.342E+00,-0.350E+00]  d Energy =-0.3460947E+00 0.622E-04
 d Force =-0.7969901E+00[-0.790E+00,-0.804E+00]  d Ewald  =-0.7970505E+00 0.603E-04


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


    POTLOK:  cpu time    0.72: real time    0.57


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


  FORCES: max atom, RMS    64.612696   24.421304
  FORCE total and by dimension   64.612696   56.546402
 Finite differences progress:
  Degree of freedom:   2/  3
  Displacement:        2/  2
  Total:               4/  6
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
    WAVPRE:  cpu time    0.26: real time    0.26
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.08: real time    0.02
     LOOP+:  cpu time   19.56: real time    9.72
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.68: real time    0.53
    SETDIJ:  cpu time    0.10: real time    0.10
     EDDAV:  cpu time    1.70: real time    0.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.80: real time    1.22

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.3958187E+00  (-0.4182976E-02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5060405 magnetization 

 Broyden mixing:
  rms(total) = 0.82709E-02    rms(broyden)= 0.82686E-02
  rms(prec ) = 0.14923E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.93621993
  -1/2 Hartree   DENC   =      -233.23690802
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.70083525
  PAW double counting   =       693.92991106     -541.13111857
  entropy T*S    EENTRO =        -0.05603853
  eigenvalues    EBANDS =      -111.93715547
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.71321533 eV

  energy without entropy =        6.76925386  energy(sigma->0) =        6.73189484


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




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


    POTLOK:  cpu time    0.70: real time    0.70
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    3.17: real time    0.86
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.33: real time    0.20
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    4.31: real time    1.86

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.8328394E-04  (-0.1268131E-03)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5066867 magnetization 

 Broyden mixing:
  rms(total) = 0.46289E-02    rms(broyden)= 0.46286E-02
  rms(prec ) = 0.77341E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9231
  1.9231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.93621993
  -1/2 Hartree   DENC   =      -233.18542812
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.70112323
  PAW double counting   =       694.11315675     -541.31631199
  entropy T*S    EENTRO =        -0.05603265
  eigenvalues    EBANDS =      -111.98632225
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.71329862 eV

  energy without entropy =        6.76933126  energy(sigma->0) =        6.73197616


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




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


    POTLOK:  cpu time    0.43: real time    0.43
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.79: real time    0.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.16
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    3.61: real time    1.44

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5491350E-04  (-0.1230648E-04)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5070590 magnetization 

 Broyden mixing:
  rms(total) = 0.13196E-02    rms(broyden)= 0.13195E-02
  rms(prec ) = 0.21100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6515
  2.2316  1.0713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.93621993
  -1/2 Hartree   DENC   =      -233.15718541
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.70087130
  PAW double counting   =       694.39833629     -541.60553224
  entropy T*S    EENTRO =        -0.05603500
  eigenvalues    EBANDS =      -112.01071891
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.71335353 eV

  energy without entropy =        6.76938853  energy(sigma->0) =        6.73203186


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.77: real time    0.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.33: real time    0.20
    MIXING:  cpu time    0.04: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    3.67: real time    1.48

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1815520E-05  (-0.1058093E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5070792 magnetization 

 Broyden mixing:
  rms(total) = 0.36618E-03    rms(broyden)= 0.36615E-03
  rms(prec ) = 0.62524E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6345
  2.3832  1.0313  1.4891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.93621993
  -1/2 Hartree   DENC   =      -233.15689014
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.70057679
  PAW double counting   =       694.52700793     -541.73625884
  entropy T*S    EENTRO =        -0.05603626
  eigenvalues    EBANDS =      -112.00925067
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.71335534 eV

  energy without entropy =        6.76939160  energy(sigma->0) =        6.73203410


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




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


    POTLOK:  cpu time    0.62: real time    0.53
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.12: real time    0.30
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.83: real time    0.92

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3601853E-06  (-0.7981085E-07)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.5070792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -621.93621993
  -1/2 Hartree   DENC   =      -233.15836495
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.70045186
  PAW double counting   =       694.57368765     -541.78374095
  entropy T*S    EENTRO =        -0.05603634
  eigenvalues    EBANDS =      -112.00709867
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         6.71335498 eV

  energy without entropy =        6.76939132  energy(sigma->0) =        6.73203376


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  1.0621
  (the norm of the test charge is              1.0000)
       1 -18.4001       2 -15.2974       3 -16.2865       4 -56.0557       5 -52.4747
       6 -52.6332       7 -52.2787
 
 
 
 E-fermi :   3.7322     XC(G=0):  -8.6890     alpha+bet : -8.5302
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4816      2.00000
      2     -12.0604      2.00000
      3      -9.5270      2.00000
      4      -6.1137      2.00000
      5      -5.2312      2.00000
      6      -4.6672      2.00000
      7      -3.8112      2.00000
      8      -2.6342      2.00000
      9      -2.1452      2.00000
     10      -1.8946      2.00000
     11      -0.2613      2.00000
     12       0.8978      2.00000
     13       1.8665      2.00000
     14       2.1938      2.00000
     15       3.7321      1.00065
     16       4.2855     -0.00065
     17       5.0387      0.00000
     18       5.8349      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
  7.148   0.253  -0.185   0.520  -0.264  -0.022   0.059  -0.030
  0.253   0.002  -0.016   0.044  -0.022  -0.003   0.009  -0.004
 -0.185  -0.016   1.470  -0.069   0.027   0.008  -0.004   0.002
  0.520   0.044  -0.069   1.670  -0.090  -0.004   0.020  -0.005
 -0.264  -0.022   0.027  -0.090   1.495   0.002  -0.005   0.010
 -0.022  -0.003   0.008  -0.004   0.002   0.015  -0.001   0.000
  0.059   0.009  -0.004   0.020  -0.005  -0.001   0.018  -0.001
 -0.030  -0.004   0.002  -0.005   0.010   0.000  -0.001   0.015
  0.080   0.005  -0.084   0.039  -0.065  -0.008   0.002  -0.006
 -0.203  -0.012   0.164  -0.141   0.039   0.017  -0.010   0.002
  0.317   0.019  -0.017   0.308  -0.027   0.001   0.025   0.001
 -0.264  -0.016   0.039  -0.213   0.193   0.002  -0.015   0.018
  0.037   0.002   0.046   0.014  -0.083   0.006   0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.101  -0.241  -0.142   0.702  -0.378  -0.083   0.272  -0.038   0.029  -0.102   0.213  -0.163   0.046
 -0.241   0.883   0.286  -0.073   0.366  -0.162   0.371  -0.255  -0.048   0.112  -0.107   0.015  -0.014
 -0.142   0.286   1.405  -0.114   0.041  -0.432   0.245  -0.012  -0.208   0.254   0.101   0.051   0.077
  0.702  -0.073  -0.114   2.381  -0.045   0.124  -0.492  -0.089  -0.050  -0.054   0.372  -0.185  -0.030
 -0.378   0.366   0.041  -0.045   1.266   0.006   0.005  -0.416  -0.115  -0.019   0.067   0.223  -0.154
 -0.083  -0.162  -0.432   0.124   0.006   0.185  -0.158   0.013   0.057  -0.086  -0.006  -0.014  -0.048
  0.272   0.371   0.245  -0.492   0.005  -0.158   0.687  -0.088  -0.047   0.098  -0.067   0.105   0.021
 -0.038  -0.255  -0.012  -0.089  -0.416   0.013  -0.088   0.219   0.037   0.010  -0.019  -0.043   0.069
  0.029  -0.048  -0.208  -0.050  -0.115   0.057  -0.047   0.037   0.055  -0.043  -0.050  -0.048   0.006
 -0.102   0.112   0.254  -0.054  -0.019  -0.086   0.098   0.010  -0.043   0.139   0.020   0.011   0.028
  0.213  -0.107   0.101   0.372   0.067  -0.006  -0.067  -0.019  -0.050   0.020   0.153   0.036  -0.011
 -0.163   0.015   0.051  -0.185   0.223  -0.014   0.105  -0.043  -0.048   0.011   0.036   0.175  -0.023
  0.046  -0.014   0.077  -0.030  -0.154  -0.048   0.021   0.069   0.006   0.028  -0.011  -0.023   0.049


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         6.713355 eV

  energy  without entropy=        6.769391  energy(sigma->0) =        6.732034
 
    CHARGE:  cpu time    0.15: real time    0.12
    FORLOC:  cpu time    0.06: real time    0.06
    FORNL :  cpu time    0.47: real time    0.48
    STRESS:  cpu time    1.46: real time    0.84
    FORCOR:  cpu time    0.53: real time    0.54
    FORHAR:  cpu time    0.18: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    65.88305    65.88305    65.88305
  Ewald    -350.01811  -198.38829   -73.53077  -206.82907  -103.11438   -75.57240
  Hartree     8.19148    91.36166   133.60450  -102.49116   -22.30762   -29.09227
  E(xc)    -118.82429  -118.52985  -119.36688    -0.18908     2.03224     0.62953
  Local     -37.58370  -271.43725  -396.09863   298.48897    94.80822    85.57822
  n-local   214.93722   213.64572   222.69189    -2.14419   -14.84416    -5.34146
  augment    10.07932     9.11847    16.66862    -0.63172    -4.66634    -3.42962
  Kinetic   279.76488   281.81502   264.92674     9.79093    -6.54780     8.70756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      72.42985    73.46853   114.77851    -4.00531   -54.63985   -18.52044
  in kB     716.32999   726.60252  1135.15762   -39.61250  -540.38717  -183.16686
  external pressure =      859.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.475E+02 -.297E+02 0.174E+02   0.618E+02 0.404E+02 -.497E+02   0.125E+02 0.725E+01 -.253E+02   -.928E-04 -.228E-03 -.161E-03
   -.510E+02 -.433E+02 -.226E+02   0.530E+02 0.475E+02 0.236E+02   0.659E+01 0.655E+01 0.216E+01   -.168E-03 -.142E-03 -.155E-03
   -.633E+02 -.204E+02 -.221E+02   0.752E+02 0.143E+02 0.272E+02   0.144E+02 -.406E+01 0.561E+01   -.388E-04 -.644E-05 -.275E-04
   0.103E+02 -.195E+02 -.862E+01   -.326E+02 0.190E+02 0.369E+02   -.159E+02 -.257E+00 0.134E+02   -.275E-03 -.302E-03 -.917E-04
   0.231E+02 -.399E+01 0.989E+02   -.271E+02 0.648E+01 -.110E+03   -.232E+00 0.659E+01 -.459E+01   -.486E-04 -.250E-03 -.595E-04
   0.965E+02 0.162E+02 -.248E+02   -.108E+03 -.211E+02 0.270E+02   -.323E+00 -.329E+01 0.807E+00   0.430E-03 -.864E-04 0.340E-03
   0.172E+02 0.921E+02 -.376E+02   -.220E+02 -.107E+03 0.450E+02   -.222E+01 -.419E+01 0.721E+01   -.208E-03 0.267E-03 0.541E-04
 -----------------------------------------------------------------------------------------------
   -.147E+02 -.860E+01 0.705E+00   0.107E-13 0.142E-13 -.711E-14   0.147E+02 0.859E+01 -.705E+00   -.402E-03 -.748E-03 -.100E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.00000      3.50000      1.51000        26.755952     17.912859    -57.636622
      2.50000      4.50000      4.00000         8.593203     10.811582      3.205233
      4.50000      2.00000      3.50000        26.237097    -10.179984     10.659049
      3.43145      3.11950      2.80755       -38.270569     -0.740705     41.685575
      6.44025      5.75220      3.93585        -4.209798      9.081660    -15.658661
      5.31195      6.50440      5.81635       -12.004550     -8.250986      3.095725
      6.81635      4.62390      5.44025        -7.101334    -18.634425     14.649700
 -----------------------------------------------------------------------------------
    total drift:                               -0.000452     -0.000977      0.000212
 d Force =-0.3959282E+00[-0.397E+00,-0.395E+00]  d Energy =-0.3959592E+00 0.310E-04
 d Force =-0.9235688E-01[-0.932E-01,-0.915E-01]  d Ewald  =-0.9238757E-01 0.307E-04


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


    POTLOK:  cpu time    0.74: real time    0.58


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


  FORCES: max atom, RMS    66.020691   24.953476
  FORCE total and by dimension   66.020691   57.636622
 Finite differences progress:
  Degree of freedom:   3/  3
  Displacement:        1/  2
  Total:               5/  6
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
    WAVPRE:  cpu time    0.26: real time    0.26
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.14: real time    0.04
     LOOP+:  cpu time   20.61: real time   10.32
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.66: real time    0.51
    SETDIJ:  cpu time    0.09: real time    0.09
     EDDAV:  cpu time    1.76: real time    0.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.83: real time    1.20

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.1120170E+01  (-0.7291600E-02)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4996780 magnetization 

 Broyden mixing:
  rms(total) = 0.16893E-01    rms(broyden)= 0.16890E-01
  rms(prec ) = 0.32427E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.89894326
  -1/2 Hartree   DENC   =      -233.15132308
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.64805936
  PAW double counting   =       694.58262543     -541.79282932
  entropy T*S    EENTRO =        -0.05598270
  eigenvalues    EBANDS =      -112.22388259
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.59318515 eV

  energy without entropy =        5.64916786  energy(sigma->0) =        5.61184606


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




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


    POTLOK:  cpu time    0.80: real time    0.80
    SETDIJ:  cpu time    0.10: real time    0.10
     EDDAV:  cpu time    3.09: real time    0.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.21: real time    0.11
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.22: real time    1.86

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7140723E-03  (-0.4385644E-03)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4985870 magnetization 

 Broyden mixing:
  rms(total) = 0.97634E-02    rms(broyden)= 0.97630E-02
  rms(prec ) = 0.16489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9330
  1.9330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.89894326
  -1/2 Hartree   DENC   =      -233.27514244
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.64750357
  PAW double counting   =       693.88927111     -541.09092014
  entropy T*S    EENTRO =        -0.05598964
  eigenvalues    EBANDS =      -112.10845287
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.59389923 eV

  energy without entropy =        5.64988887  energy(sigma->0) =        5.61256244


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




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


    POTLOK:  cpu time    0.42: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.97: real time    0.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.71: real time    1.16

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.3144200E-03  (-0.7082045E-04)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4976954 magnetization 

 Broyden mixing:
  rms(total) = 0.28101E-02    rms(broyden)= 0.28098E-02
  rms(prec ) = 0.43959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6473
  2.1015  1.1932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.89894326
  -1/2 Hartree   DENC   =      -233.34534806
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.64823705
  PAW double counting   =       692.94210854     -540.12956336
  entropy T*S    EENTRO =        -0.05598420
  eigenvalues    EBANDS =      -112.05139899
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.59421365 eV

  energy without entropy =        5.65019785  energy(sigma->0) =        5.61287505


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




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


    POTLOK:  cpu time    0.45: real time    0.42
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    2.00: real time    0.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.78: real time    1.17

 eigenvalue-minimisations  :    46
 total energy-change (2. order) : 0.2848849E-04  (-0.4295806E-05)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4977453 magnetization 

 Broyden mixing:
  rms(total) = 0.81220E-03    rms(broyden)= 0.81215E-03
  rms(prec ) = 0.13211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6437
  2.4208  1.0410  1.4692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.89894326
  -1/2 Hartree   DENC   =      -233.34683692
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.64889791
  PAW double counting   =       692.51657042     -539.69707331
  entropy T*S    EENTRO =        -0.05598060
  eigenvalues    EBANDS =      -112.05617632
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.59424214 eV

  energy without entropy =        5.65022274  energy(sigma->0) =        5.61290234


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




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


    POTLOK:  cpu time    0.52: real time    0.46
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.59: real time    0.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.21: real time    0.11
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.43: real time    1.09

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3525467E-05  (-0.3222555E-06)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4977028 magnetization 

 Broyden mixing:
  rms(total) = 0.20516E-03    rms(broyden)= 0.20515E-03
  rms(prec ) = 0.41714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6096
  2.4491  1.7583  0.9767  1.2544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.89894326
  -1/2 Hartree   DENC   =      -233.34815428
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.64914174
  PAW double counting   =       692.35695908     -539.53478397
  entropy T*S    EENTRO =        -0.05598014
  eigenvalues    EBANDS =      -112.05729005
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.59424566 eV

  energy without entropy =        5.65022580  energy(sigma->0) =        5.61290571


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




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


    POTLOK:  cpu time    0.54: real time    0.45
    SETDIJ:  cpu time    0.08: real time    0.08
     EDDAV:  cpu time    1.02: real time    0.27
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    0.81

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1832548E-06  (-0.2907753E-07)
 number of electron   29.0000002 magnetization 
 augmentation part    -5.4977028 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.88305281
  Ewald energy   TEWEN  =      -622.89894326
  -1/2 Hartree   DENC   =      -233.34915003
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.64910271
  PAW double counting   =       692.33508799     -539.51254072
  entropy T*S    EENTRO =        -0.05598047
  eigenvalues    EBANDS =      -112.05670499
  atomic energy  EATOM  =       856.89852722
  ---------------------------------------------------
  free energy    TOTEN  =         5.59424584 eV

  energy without entropy =        5.65022631  energy(sigma->0) =        5.61290600


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  1.0621
  (the norm of the test charge is              1.0000)
       1 -18.1449       2 -15.3036       3 -16.2879       4 -55.8039       5 -52.4749
       6 -52.6399       7 -52.2850
 
 
 
 E-fermi :   3.7334     XC(G=0):  -8.6890     alpha+bet : -8.5302
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4900      2.00000
      2     -12.0531      2.00000
      3      -9.5372      2.00000
      4      -6.1283      2.00000
      5      -5.2517      2.00000
      6      -4.6397      2.00000
      7      -3.8289      2.00000
      8      -2.6109      2.00000
      9      -2.1515      2.00000
     10      -1.8946      2.00000
     11      -0.2558      2.00000
     12       0.8866      2.00000
     13       1.8675      2.00000
     14       2.1928      2.00000
     15       3.7333      1.00075
     16       4.2810     -0.00075
     17       5.0332      0.00000
     18       5.8405      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
  7.067   0.243  -0.173   0.488  -0.249  -0.020   0.055  -0.028
  0.243   0.000  -0.015   0.041  -0.021  -0.003   0.008  -0.004
 -0.173  -0.015   1.461  -0.065   0.025   0.007  -0.004   0.002
  0.488   0.041  -0.065   1.652  -0.083  -0.004   0.018  -0.005
 -0.249  -0.021   0.025  -0.083   1.484   0.002  -0.005   0.009
 -0.020  -0.003   0.007  -0.004   0.002   0.015  -0.001   0.000
  0.055   0.008  -0.004   0.018  -0.005  -0.001   0.017  -0.001
 -0.028  -0.004   0.002  -0.005   0.009   0.000  -0.001   0.015
  0.073   0.004  -0.079   0.037  -0.061  -0.008   0.002  -0.006
 -0.191  -0.012   0.154  -0.133   0.037   0.016  -0.010   0.002
  0.303   0.018  -0.017   0.293  -0.026   0.001   0.024   0.001
 -0.245  -0.015   0.037  -0.203   0.180   0.002  -0.014   0.017
  0.035   0.002   0.043   0.013  -0.079   0.005   0.001  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.087  -0.275  -0.137   0.689  -0.374  -0.075   0.246  -0.021   0.028  -0.105   0.219  -0.164   0.046
 -0.275   0.866   0.278  -0.078   0.368  -0.156   0.339  -0.251  -0.047   0.108  -0.109   0.012  -0.015
 -0.137   0.278   1.383  -0.119   0.040  -0.440   0.242  -0.011  -0.202   0.238   0.094   0.054   0.072
  0.689  -0.078  -0.119   2.387  -0.050   0.126  -0.522  -0.088  -0.045  -0.056   0.372  -0.194  -0.028
 -0.374   0.368   0.040  -0.050   1.247   0.006   0.003  -0.424  -0.110  -0.017   0.057   0.208  -0.151
 -0.075  -0.156  -0.440   0.126   0.006   0.189  -0.152   0.009   0.057  -0.082  -0.006  -0.015  -0.047
  0.246   0.339   0.242  -0.522   0.003  -0.152   0.670  -0.074  -0.047   0.095  -0.068   0.108   0.021
 -0.021  -0.251  -0.011  -0.088  -0.424   0.009  -0.074   0.221   0.036   0.009  -0.019  -0.040   0.069
  0.028  -0.047  -0.202  -0.045  -0.110   0.057  -0.047   0.036   0.053  -0.041  -0.046  -0.047   0.006
 -0.105   0.108   0.238  -0.056  -0.017  -0.082   0.095   0.009  -0.041   0.135   0.018   0.014   0.025
  0.219  -0.109   0.094   0.372   0.057  -0.006  -0.068  -0.019  -0.046   0.018   0.149   0.032  -0.010
 -0.164   0.012   0.054  -0.194   0.208  -0.015   0.108  -0.040  -0.047   0.014   0.032   0.173  -0.020
  0.046  -0.015   0.072  -0.028  -0.151  -0.047   0.021   0.069   0.006   0.025  -0.010  -0.020   0.047


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =         5.594246 eV

  energy  without entropy=        5.650226  energy(sigma->0) =        5.612906
 
    CHARGE:  cpu time    0.16: real time    0.12
    FORLOC:  cpu time    0.06: real time    0.06
    FORNL :  cpu time    0.39: real time    0.39
    STRESS:  cpu time    1.32: real time    0.70
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.17: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    65.88305    65.88305    65.88305
  Ewald    -350.39125  -198.50807   -74.00058  -207.55536  -102.09815   -74.00085
  Hartree     8.08973    91.36489   133.89655  -102.70030   -22.31543   -29.09968
  E(xc)    -118.78762  -118.49121  -119.34155    -0.17864     2.02063     0.60607
  Local     -37.18823  -271.01412  -397.58061   298.92025    94.78869    85.58849
  n-local   214.24155   212.90844   222.02605    -2.18984   -14.71178    -5.15563
  augment    10.06932     9.18533    16.37866    -0.71928    -4.48250    -3.17366
  Kinetic   279.67203   281.71041   264.64627     9.80579    -6.60663     8.61553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      71.58857    73.03873   111.90784    -4.61737   -53.40518   -16.61972
  in kB     708.00981   722.35179  1106.76668   -45.66574  -528.17636  -164.36879
  external pressure =      845.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.02
  volume of cell :      162.00
      direct lattice vectors                 reciprocal lattice vectors
     6.000000000  1.000000000  1.000000000     0.185185185 -0.037037037 -0.074074074
     2.000000000  6.000000000  2.000000000    -0.018518519  0.203703704 -0.092592593
     3.000000000  3.000000000  6.000000000    -0.024691358 -0.061728395  0.209876543

  length of vectors
     6.164414003  6.633249581  7.348469228     0.202860206  0.224525105  0.220154994


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.477E+02 -.295E+02 0.165E+02   0.609E+02 0.394E+02 -.466E+02   0.120E+02 0.684E+01 -.242E+02   0.230E-03 0.180E-03 -.172E-03
   -.511E+02 -.432E+02 -.224E+02   0.531E+02 0.474E+02 0.234E+02   0.660E+01 0.655E+01 0.217E+01   0.735E-04 0.165E-03 0.268E-03
   -.632E+02 -.208E+02 -.219E+02   0.751E+02 0.147E+02 0.268E+02   0.143E+02 -.401E+01 0.555E+01   0.220E-03 -.412E-04 0.206E-03
   0.101E+02 -.197E+02 -.905E+01   -.313E+02 0.200E+02 0.349E+02   -.154E+02 0.961E-01 0.127E+02   0.476E-03 -.689E-05 0.309E-03
   0.232E+02 -.394E+01 0.991E+02   -.271E+02 0.641E+01 -.110E+03   -.216E+00 0.661E+01 -.459E+01   -.373E-04 0.168E-03 0.392E-04
   0.969E+02 0.161E+02 -.245E+02   -.109E+03 -.211E+02 0.268E+02   -.361E+00 -.328E+01 0.759E+00   -.809E-04 0.147E-03 -.119E-03
   0.172E+02 0.924E+02 -.374E+02   -.220E+02 -.107E+03 0.448E+02   -.224E+01 -.419E+01 0.721E+01   -.135E-04 -.184E-03 0.690E-04
 -----------------------------------------------------------------------------------------------
   -.147E+02 -.862E+01 0.341E+00   -.355E-14 0.000E+00 -.711E-14   0.147E+02 0.862E+01 -.341E+00   0.867E-03 0.429E-03 0.601E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.00000      3.50000      1.49000        25.180769     16.716765    -54.289833
      2.50000      4.50000      4.00000         8.590718     10.792866      3.167776
      4.50000      2.00000      3.50000        26.189593    -10.067244     10.527075
      3.43145      3.11950      2.80755       -36.551848      0.382865     38.580453
      6.44025      5.75220      3.93585        -4.209058      9.077124    -15.658813
      5.31195      6.50440      5.81635       -12.115412     -8.244804      3.031945
      6.81635      4.62390      5.44025        -7.084763    -18.657573     14.641397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000442     -0.000887      0.000306
 d Force = 0.1119265E+01[ 0.109E+01, 0.115E+01]  d Energy = 0.1119109E+01 0.155E-03
 d Force = 0.9627970E+00[ 0.932E+00, 0.994E+00]  d Ewald  = 0.9627233E+00 0.736E-04


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


    POTLOK:  cpu time    0.72: real time    0.57


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


  FORCES: max atom, RMS    62.136200   23.485276
  FORCE total and by dimension   62.136200   54.289833
 Finite differences progress:
  Degree of freedom:   3/  3
  Displacement:        2/  2
  Total:               6/  6
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z 
  1X     2.313451  -22.626980   78.749770
  1Y   -22.622789   21.709674   59.788593
  1Z    78.759140   59.804688 -167.339441
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   27.483871 THz   172.686252 2PiTHz  916.763216 cm-1   113.664193 meV
             X         Y         Z           dx          dy          dz
      4.000000  3.500000  1.500000    -0.352113   -0.260230    0.899053  
      2.500000  4.500000  4.000000            0           0           0  
      4.500000  2.000000  3.500000            0           0           0  
      3.431450  3.119500  2.807550            0           0           0  
      6.440250  5.752200  3.935850            0           0           0  
      5.311950  6.504400  5.816350            0           0           0  
      6.816350  4.623900  5.440250            0           0           0  
 
   2 f/i=   10.777133 THz    67.714722 2PiTHz  359.486442 cm-1    44.570654 meV
             X         Y         Z           dx          dy          dz
      4.000000  3.500000  1.500000    -0.935546    0.126330   -0.329840  
      2.500000  4.500000  4.000000            0           0           0  
      4.500000  2.000000  3.500000            0           0           0  
      3.431450  3.119500  2.807550            0           0           0  
      6.440250  5.752200  3.935850            0           0           0  
      5.311950  6.504400  5.816350            0           0           0  
      6.816350  4.623900  5.440250            0           0           0  
 
   3 f/i=   11.698276 THz    73.502437 2PiTHz  390.212480 cm-1    48.380199 meV
             X         Y         Z           dx          dy          dz
      4.000000  3.500000  1.500000     0.027743    0.957247    0.287939  
      2.500000  4.500000  4.000000            0           0           0  
      4.500000  2.000000  3.500000            0           0           0  
      3.431450  3.119500  2.807550            0           0           0  
      6.440250  5.752200  3.935850            0           0           0  
      5.311950  6.504400  5.816350            0           0           0  
      6.816350  4.623900  5.440250            0           0           0  
 
 Finite differences POTIM=  1.000000000000000E-002
  LATTYP: Found a triclinic cell.
 ALAT       =     9.2736184955
 B/A-ratio  =     0.5498414148
 C/A-ratio  =     1.1910519095
 COS(alpha) =     0.0177555206
 COS(beta)  =     0.6345768370
 COS(gamma) =     0.7190233885
  
  Lattice vectors:
  
 A1 = (  -1.0000000000,  -9.0000000000,   2.0000000000)
 A2 = (   1.0000000000,  -3.0000000000,   4.0000000000)
 A3 = (  -8.0000000000,  -7.0000000000,  -3.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry C_1 .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1 .

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  1 trial space group operations
 (whereof  1 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 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
 
 writing wavefunctions
     LOOP+:  cpu time   20.40: real time   10.16
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  52274. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      653. kBytes
   fftplans  :     7552. kBytes
   grid      :    13399. kBytes
   one-center:       56. kBytes
   wavefun   :      614. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      168.509
                            User time (sec):      167.067
                          System time (sec):        1.443
                         Elapsed time (sec):       83.971
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       166385
                          Major page faults:            0
                 Voluntary context switches:         1364
