 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.08.07  14:18:03
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Al 05Jan2001                   
 POTCAR:   PAW_GGA Al 05Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = 91                                                                  
   EATOM  =    53.6910 eV,    3.9462 Ry                                         
                                                                                
   TITEL  = PAW_GGA Al 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.982; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.437; ENMIN  =  180.327 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.017                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    core radius for depl-charge                             
   QCUT   =   -4.204; QGAM   =    8.408    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1  1.000     23  1.900                                                     
     2   .000      7  1.900                                                     
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 PAW_GGA Al 05Jan2001                   :
 energy of atom  1       EATOM=  -53.6910
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: Al4                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        7
   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 Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.47   3 2.47   4 2.47   3 2.47   4 2.47   2 2.47   3 2.47   3 2.47
                             2 2.47   4 2.47   4 2.47   2 2.47
   2  0.500  0.500  0.000-   1 2.47   3 2.47   4 2.47   3 2.47   4 2.47   1 2.47   4 2.47   4 2.47
                             1 2.47   3 2.47   3 2.47   1 2.47
   3  0.000  0.500  0.500-   1 2.47   2 2.47   4 2.47   1 2.47   2 2.47   1 2.47   4 2.47   1 2.47
                             2 2.47   4 2.47   2 2.47   4 2.47
   4  0.500  0.000  0.500-   1 2.47   2 2.47   3 2.47   1 2.47   2 2.47   2 2.47   3 2.47   2 2.47
                             1 2.47   3 2.47   1 2.47   3 2.47
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   3.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5000000000)
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5000000000
  
  Lattice vectors:
  
 A1 = (   1.7500000000,   1.7500000000,   0.0000000000)
 A2 = (   1.7500000000,   0.0000000000,  -1.7500000000)
 A3 = (   0.0000000000,   1.7500000000,  -1.7500000000)
 
   4 primitive cells build up your supercell.
 

Analysis of symmetry for initial positions (statically):

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .

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

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 48 operations were pure point group operations)
 and found also     4 'primitive' translations


The dynamic configuration has the point symmetry O_h .
 
 
 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
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12747
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               4
 NGX,Y,Z   is equivalent  to a cutoff of  11.40, 11.40, 11.40 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.80, 22.80, 22.80 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    22 NGY =   22 NGZ =   22
 SYSTEM =  unknown system                          
 POSCAR =  Al4                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  360.7 eV  26.51 Ry    5.15 a.u.   5.42  5.42  5.42*2*pi/ulx,y,z
   ENINI  =  360.7     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   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
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.280E-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 =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =      12.0000    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 =  0.25E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.72        72.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.070863  2.023637 15.602445  1.146747
  Thomas-Fermi vector in A             =   2.206586
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    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   =     7    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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 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  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 
 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) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.75000000  1.75000000  0.00000000
   0.00000000  1.75000000  1.75000000
   1.75000000  0.00000000  1.75000000
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     691

 maximum and minimum number of plane-waves per node :     691    691

 maximum number of plane-waves:     691
 maximal index in each direction: 
   IXMAX=  5   IYMAX=  5   IZMAX=  5
   IXMIN= -5   IYMIN= -5   IZMIN= -5

 NGX is ok and might be reduce to  22
 NGY is ok and might be reduce to  22
 NGZ is ok and might be reduce to  22

 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  40149. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       88. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       12. kBytes
   wavefun   :      115. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   12.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        12149 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.506
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

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


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


    POTLOK:  cpu time    0.34: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.28: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.36

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.2803495E+02  (-0.4117313E+03)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =       128.24816815
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        28.03495469 eV

  energy without entropy =       28.02335888  energy(sigma->0) =       28.03108942


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




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


     EDDAV:  cpu time    0.41: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.42: real time    0.11

 eigenvalue-minimisations  :    30
 total energy-change (2. order) :-0.2991253E+02  (-0.2953626E+02)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =        -0.13689634
  eigenvalues    EBANDS =        98.48413124
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87757436 eV

  energy without entropy =       -1.74067803  energy(sigma->0) =       -1.83194225


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




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


     EDDAV:  cpu time    0.34: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.09

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.3393259E+00  (-0.3268074E+00)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =        -0.14934322
  eigenvalues    EBANDS =        98.15725222
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -2.21690026 eV

  energy without entropy =       -2.06755704  energy(sigma->0) =       -2.16711919


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




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


     EDDAV:  cpu time    0.32: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.33: real time    0.08

 eigenvalue-minimisations  :    22
 total energy-change (2. order) :-0.1726529E-02  (-0.1725879E-02)
 number of electron   12.0000000 magnetization 
 augmentation part    12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        98.15552607
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -2.21862679 eV

  energy without entropy =       -2.06928319  energy(sigma->0) =       -2.16884559


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




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


     EDDAV:  cpu time    0.31: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.46: real time    0.13

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.1347805E-04  (-0.1347761E-04)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1226158 magnetization 

 Broyden mixing:
  rms(total) = 0.23881E+00    rms(broyden)= 0.23879E+00
  rms(prec ) = 0.54372E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.31427939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.39814582
  PAW double counting   =       142.63640024      -14.42330091
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        98.15551260
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -2.21864027 eV

  energy without entropy =       -2.06929667  energy(sigma->0) =       -2.16885907


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1180888E+00  (-0.4247628E-03)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1242457 magnetization 

 Broyden mixing:
  rms(total) = 0.14921E+00    rms(broyden)= 0.14921E+00
  rms(prec ) = 0.34379E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6544
  2.6544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -0.49940409
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.07163375
  PAW double counting   =       146.28204871      -18.25972835
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        98.32299302
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -2.10055144 eV

  energy without entropy =       -1.95120785  energy(sigma->0) =       -2.05077024


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.8401934E-01  (-0.1424819E-02)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1289040 magnetization 

 Broyden mixing:
  rms(total) = 0.73936E-02    rms(broyden)= 0.73925E-02
  rms(prec ) = 0.98382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1161
  2.5630  1.6691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -1.03975297
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.47061616
  PAW double counting   =       152.75072276      -25.09437728
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        98.71231852
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -2.01653210 eV

  energy without entropy =       -1.86718851  energy(sigma->0) =       -1.96675090


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.22: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.39

 eigenvalue-minimisations  :    12
 total energy-change (2. order) : 0.1930996E-03  (-0.1082794E-04)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1290482 magnetization 

 Broyden mixing:
  rms(total) = 0.23233E-02    rms(broyden)= 0.23232E-02
  rms(prec ) = 0.40752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0579
  1.0168  2.6357  2.5211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -1.02668830
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.48042079
  PAW double counting   =       152.21946202      -24.53895040
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        98.68508545
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -2.01633900 eV

  energy without entropy =       -1.86699541  energy(sigma->0) =       -1.96655780


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




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


    POTLOK:  cpu time    0.32: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.17: real time    0.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.52: real time    0.34

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2551207E-04  (-0.1849817E-05)
 number of electron   11.9999999 magnetization 
 augmentation part    -0.1290482 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.95025134
  Ewald energy   TEWEN  =      -339.53677075
  -1/2 Hartree   DENC   =        -1.03414501
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.47208087
  PAW double counting   =       152.01699068      -24.32875051
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        98.67649920
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -2.01631349 eV

  energy without entropy =       -1.86696989  energy(sigma->0) =       -1.96653229


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -66.4847       2 -66.4847       3 -66.4847       4 -66.4847
 
 
 
 E-fermi :  11.2914     XC(G=0): -11.9007     alpha+bet :-22.8937
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.1578      2.00000
      2       9.3313      2.00000
      3       9.3313      2.00000
      4       9.3313      2.00000
      5      11.2511      1.33333
      6      11.2511      1.33333
      7      11.2511      1.33333
      8      18.5370      0.00000
      9      18.5370      0.00000
     10      18.5370      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
  8.387  -0.014   0.000   0.000   0.000   0.000   0.000   0.000
 -0.014   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.042   0.000   0.000  -0.044   0.000   0.000
  0.000   0.000   0.000   2.042   0.000   0.000  -0.044   0.000
  0.000   0.000   0.000   0.000   2.042   0.000   0.000  -0.044
  0.000   0.000  -0.044   0.000   0.000  -0.008   0.000   0.000
  0.000   0.000   0.000  -0.044   0.000   0.000  -0.008   0.000
  0.000   0.000   0.000   0.000  -0.044   0.000   0.000  -0.008
 total augmentation occupancy for first ion, spin component:           1
  1.215  -0.806   0.000   0.000   0.000   0.000   0.000   0.000
 -0.806   1.582   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.201   0.000   0.000  -0.276   0.000   0.000
  0.000   0.000   0.000   1.201   0.000   0.000  -0.276   0.000
  0.000   0.000   0.000   0.000   1.201   0.000   0.000  -0.276
  0.000   0.000  -0.276   0.000   0.000   0.063   0.000   0.000
  0.000   0.000   0.000  -0.276   0.000   0.000   0.063   0.000
  0.000   0.000   0.000   0.000  -0.276   0.000   0.000   0.063


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -2.016313 eV

  energy  without entropy=       -1.866970  energy(sigma->0) =       -1.966532
 
    CHARGE:  cpu time    0.08: real time    0.04
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.10: real time    0.10
    STRESS:  cpu time    0.33: real time    0.18
    FORCOR:  cpu time    0.27: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.95025    -0.95025    -0.95025
  Ewald    -113.17897  -113.17897  -113.17897     0.00000     0.00000     0.00000
  Hartree     0.34471     0.34471     0.34471     0.00000     0.00000     0.00000
  E(xc)     -40.30444   -40.30444   -40.30444     0.00000     0.00000     0.00000
  Local       6.95053     6.95053     6.95053     0.00000     0.00000     0.00000
  n-local    89.85600    89.85600    89.85600     0.00000     0.00000     0.00000
  augment    -3.33305    -3.33305    -3.33305     0.00000     0.00000     0.00000
  Kinetic    87.16201    87.16201    87.16201     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      26.54653    26.54653    26.54653     0.00000     0.00000     0.00000
  in kB     992.00593   992.00593   992.00593     0.00000     0.00000     0.00000
  external pressure =      992.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       42.88
      direct lattice vectors                 reciprocal lattice vectors
     3.500000000  0.000000000  0.000000000     0.285714286  0.000000000  0.000000000
     0.000000000  3.500000000  0.000000000     0.000000000  0.285714286  0.000000000
     0.000000000  0.000000000  3.500000000     0.000000000  0.000000000  0.285714286

  length of vectors
     3.500000000  3.500000000  3.500000000     0.285714286  0.285714286  0.285714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.397E-14 -.501E-14 0.204E-14   -.191E-14 0.940E-15 0.144E-15   0.744E-23 -.132E-22 0.000E+00   0.290E-15 0.214E-15 -.163E-15
   -.648E-14 0.382E-13 0.610E-13   0.153E-14 0.103E-14 0.173E-15   -.108E-22 -.248E-23 0.331E-23   -.212E-15 -.219E-15 -.143E-15
   -.367E-14 -.658E-14 -.191E-15   -.158E-14 -.169E-15 -.200E-15   0.910E-23 0.000E+00 -.165E-23   0.304E-15 -.238E-15 0.173E-15
   -.686E-14 -.402E-14 0.691E-13   0.186E-14 -.187E-14 -.171E-15   0.149E-22 0.331E-23 0.165E-23   -.212E-15 0.211E-15 0.171E-15
 -----------------------------------------------------------------------------------------------
   -.210E-13 0.226E-13 0.132E-12   -.988E-16 -.685E-16 -.545E-16   0.207E-22 -.124E-22 0.331E-23   0.170E-15 -.329E-16 0.383E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.75000      1.75000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.75000      1.75000         0.000000      0.000000      0.000000
      1.75000      0.00000      1.75000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.38: real time    0.28


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.06: real time    0.02
     LOOP+:  cpu time    6.34: real time    3.38
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.35: real time    0.26
    SETDIJ:  cpu time    0.01: real time    0.02
     EDDAV:  cpu time    0.28: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.6738290E+01  (-0.1008137E+02)
 number of electron   12.0000003 magnetization 
 augmentation part    -0.2679607 magnetization 

 Broyden mixing:
  rms(total) = 0.50350E+00    rms(broyden)= 0.50349E+00
  rms(prec ) = 0.12736E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.41300003
  Ewald energy   TEWEN  =      -257.19193546
  -1/2 Hartree   DENC   =        -0.78340818
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.13119497
  PAW double counting   =       152.01578742      -24.32759363
  entropy T*S    EENTRO =        -0.15628515
  eigenvalues    EBANDS =        14.47146278
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.75462851 eV

  energy without entropy =       -8.59834337  energy(sigma->0) =       -8.70253347


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.32: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.40

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.6128935E+00  (-0.8056061E-01)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.2076803 magnetization 

 Broyden mixing:
  rms(total) = 0.30378E+00    rms(broyden)= 0.30378E+00
  rms(prec ) = 0.77461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4111
  2.4111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.41300003
  Ewald energy   TEWEN  =      -257.19193546
  -1/2 Hartree   DENC   =        -0.22700816
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.69123696
  PAW double counting   =       147.44635384      -19.54646613
  entropy T*S    EENTRO =        -0.13269984
  eigenvalues    EBANDS =        14.85271902
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.14173502 eV

  energy without entropy =       -8.00903518  energy(sigma->0) =       -8.09750174


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.35: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.75: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.3388307E+00  (-0.2477286E-01)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1772319 magnetization 

 Broyden mixing:
  rms(total) = 0.26417E-01    rms(broyden)= 0.26415E-01
  rms(prec ) = 0.60634E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8903
  2.6003  1.1803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.41300003
  Ewald energy   TEWEN  =      -257.19193546
  -1/2 Hartree   DENC   =        -1.01151011
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -108.00189099
  PAW double counting   =       141.42059724      -13.20806459
  entropy T*S    EENTRO =        -0.09753679
  eigenvalues    EBANDS =        15.93889774
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -7.80290429 eV

  energy without entropy =       -7.70536750  energy(sigma->0) =       -7.77039202


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




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


    POTLOK:  cpu time    0.29: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.28: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.40

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.1503760E-03  (-0.1375315E-03)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1746365 magnetization 

 Broyden mixing:
  rms(total) = 0.13811E-01    rms(broyden)= 0.13810E-01
  rms(prec ) = 0.27349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1055
  0.9929  2.4773  2.8464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.41300003
  Ewald energy   TEWEN  =      -257.19193546
  -1/2 Hartree   DENC   =        -1.13412061
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.99919123
  PAW double counting   =       140.83605159      -12.58993374
  entropy T*S    EENTRO =        -0.09431103
  eigenvalues    EBANDS =        16.02184715
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -7.80305466 eV

  energy without entropy =       -7.70874364  energy(sigma->0) =       -7.77161765


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




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


    POTLOK:  cpu time    0.32: real time    0.26
    SETDIJ:  cpu time    0.01: real time    0.02
     EDDAV:  cpu time    0.26: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.74: real time    0.39

 eigenvalue-minimisations  :    18
 total energy-change (2. order) :-0.4483034E-03  (-0.2423786E-04)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1744416 magnetization 

 Broyden mixing:
  rms(total) = 0.13074E-02    rms(broyden)= 0.13073E-02
  rms(prec ) = 0.28669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0944
  3.0227  2.6709  0.9923  1.6917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.41300003
  Ewald energy   TEWEN  =      -257.19193546
  -1/2 Hartree   DENC   =        -1.15012959
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.99237443
  PAW double counting   =       140.63153504      -12.37044290
  entropy T*S    EENTRO =        -0.09331951
  eigenvalues    EBANDS =        16.01462521
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -7.80350297 eV

  energy without entropy =       -7.71018345  energy(sigma->0) =       -7.77239646


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




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


    POTLOK:  cpu time    0.35: real time    0.26
    SETDIJ:  cpu time    0.01: real time    0.02
     EDDAV:  cpu time    0.17: real time    0.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.54: real time    0.33

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2830489E-05  (-0.4820427E-06)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1744416 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.41300003
  Ewald energy   TEWEN  =      -257.19193546
  -1/2 Hartree   DENC   =        -1.14916957
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -107.99021771
  PAW double counting   =       140.66398323      -12.40435806
  entropy T*S    EENTRO =        -0.09331270
  eigenvalues    EBANDS =        16.01297145
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -7.80350014 eV

  energy without entropy =       -7.71018744  energy(sigma->0) =       -7.77239590


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -76.2953       2 -76.2953       3 -76.2953       4 -76.2953
 
 
 
 E-fermi :   2.5918     XC(G=0):  -8.8157     alpha+bet : -9.9501
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2760      2.00000
      2       2.3931      2.04897
      3       2.3931      2.04897
      4       2.3931      2.04897
      5       2.5577      1.28437
      6       2.5577      1.28437
      7       2.5577      1.28437
      8       9.5527      0.00000
      9       9.5527      0.00000
     10       9.5527      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
  8.672  -0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.004   0.000   0.000  -0.015   0.000   0.000
  0.000   0.000   0.000   2.004   0.000   0.000  -0.015   0.000
  0.000   0.000   0.000   0.000   2.004   0.000   0.000  -0.015
  0.000   0.000  -0.015   0.000   0.000  -0.014   0.000   0.000
  0.000   0.000   0.000  -0.015   0.000   0.000  -0.014   0.000
  0.000   0.000   0.000   0.000  -0.015   0.000   0.000  -0.014
 total augmentation occupancy for first ion, spin component:           1
  1.363  -0.144   0.000   0.000   0.000   0.000   0.000   0.000
 -0.144   0.385   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.602   0.000   0.000  -0.125   0.000   0.000
  0.000   0.000   0.000   0.602   0.000   0.000  -0.125   0.000
  0.000   0.000   0.000   0.000   0.602   0.000   0.000  -0.125
  0.000   0.000  -0.125   0.000   0.000   0.026   0.000   0.000
  0.000   0.000   0.000  -0.125   0.000   0.000   0.026   0.000
  0.000   0.000   0.000   0.000  -0.125   0.000   0.000   0.026


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -7.803500 eV

  energy  without entropy=       -7.710187  energy(sigma->0) =       -7.772396
 
    CHARGE:  cpu time    0.10: real time    0.03
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.04: real time    0.04
    STRESS:  cpu time    0.23: real time    0.09
    FORCOR:  cpu time    0.27: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.41300    -0.41300    -0.41300
  Ewald     -85.73068   -85.73068   -85.73068     0.00000     0.00000     0.00000
  Hartree     0.38347     0.38347     0.38347     0.00000     0.00000     0.00000
  E(xc)     -31.19005   -31.19005   -31.19005     0.00000     0.00000     0.00000
  Local      -7.19451    -7.19451    -7.19451     0.00000     0.00000     0.00000
  n-local    72.06806    72.06806    72.06806     0.00000     0.00000     0.00000
  augment    -4.58675    -4.58675    -4.58675     0.00000     0.00000     0.00000
  Kinetic    51.96571    51.96571    51.96571     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.69776    -4.69776    -4.69776     0.00000     0.00000     0.00000
  in kB     -76.29725   -76.29725   -76.29725     0.00000     0.00000     0.00000
  external pressure =      -76.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       98.65
      direct lattice vectors                 reciprocal lattice vectors
     4.620590826  0.000000000  0.000000000     0.216422539  0.000000000  0.000000000
     0.000000000  4.620590826  0.000000000     0.000000000  0.216422539  0.000000000
     0.000000000  0.000000000  4.620590826     0.000000000  0.000000000  0.216422539

  length of vectors
     4.620590826  4.620590826  4.620590826     0.216422539  0.216422539  0.216422539


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.713E-14 -.380E-14 -.400E-15   -.187E-15 0.779E-16 -.471E-15   0.517E-25 -.517E-25 -.297E-24   0.246E-14 -.616E-16 0.564E-17
   -.789E-14 -.354E-13 -.355E-13   0.452E-16 0.621E-15 -.483E-15   -.349E-24 0.103E-24 -.116E-24   -.247E-14 0.132E-16 -.306E-16
   -.602E-14 -.710E-14 0.170E-15   -.478E-16 -.107E-15 0.517E-15   -.103E-24 -.517E-25 -.207E-24   0.243E-14 0.351E-16 0.971E-17
   -.969E-14 -.238E-14 -.102E-12   0.185E-15 -.589E-15 0.505E-15   -.129E-24 0.155E-24 0.129E-24   -.248E-14 -.384E-16 0.125E-16
 -----------------------------------------------------------------------------------------------
   -.307E-13 -.487E-13 -.138E-12   -.516E-17 0.330E-17 0.676E-16   -.530E-24 0.155E-24 -.491E-24   -.615E-16 -.518E-16 -.279E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.31030      2.31030      0.00000         0.000000      0.000000      0.000000
      0.00000      2.31030      2.31030         0.000000      0.000000      0.000000
      2.31030      0.00000      2.31030         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.5787187E+01-0.579E+01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.8234484E+02 0.823E+02


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


    POTLOK:  cpu time    0.37: real time    0.27


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -5.787187  1 .order  -10.492943  -25.498116    4.512229
  (g-gl).g = 0.255E+02      g.g   = 0.255E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.726E-63   g(Stress)= 0.255E+02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.63045  (harmonic =   0.84964) maximal distance =0.00000000
 next E    =    -8.874752   (d E  =  -6.85844)


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.08: real time    0.03
     LOOP+:  cpu time    5.57: real time    3.20
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.35: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.28: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.79: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.7459861E+00  (-0.2137831E+01)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1506296 magnetization 

 Broyden mixing:
  rms(total) = 0.22766E+00    rms(broyden)= 0.22766E+00
  rms(prec ) = 0.58558E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.54737918
  Ewald energy   TEWEN  =      -282.51189726
  -1/2 Hartree   DENC   =        -1.26343215
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.48275509
  PAW double counting   =       140.69503191      -12.43722122
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        39.38596884
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.54948904 eV

  energy without entropy =       -8.40014544  energy(sigma->0) =       -8.49970784


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.31: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.40

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1055325E+00  (-0.1285919E-01)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1526307 magnetization 

 Broyden mixing:
  rms(total) = 0.13988E+00    rms(broyden)= 0.13987E+00
  rms(prec ) = 0.36111E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5845
  2.5845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.54737918
  Ewald energy   TEWEN  =      -282.51189726
  -1/2 Hartree   DENC   =        -0.81324629
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.36693040
  PAW double counting   =       141.18574378      -12.95110298
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        38.94866072
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.44395651 eV

  energy without entropy =       -8.29461291  energy(sigma->0) =       -8.39417531


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.34: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.75: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.8457994E-01  (-0.5769674E-02)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1603590 magnetization 

 Broyden mixing:
  rms(total) = 0.52906E-02    rms(broyden)= 0.52878E-02
  rms(prec ) = 0.83379E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9366
  2.6139  1.2593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.54737918
  Ewald energy   TEWEN  =      -282.51189726
  -1/2 Hartree   DENC   =        -0.41468173
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.09266506
  PAW double counting   =       142.08346643      -13.89324716
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        38.40483228
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.35937657 eV

  energy without entropy =       -8.21003297  energy(sigma->0) =       -8.30959537


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.32: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.62: real time    0.36

 eigenvalue-minimisations  :    18
 total energy-change (2. order) : 0.6118833E-04  (-0.2115082E-04)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1603590 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.54737918
  Ewald energy   TEWEN  =      -282.51189726
  -1/2 Hartree   DENC   =        -0.41501318
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.08298242
  PAW double counting   =       142.20151015      -14.01975724
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        38.40400863
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.35931538 eV

  energy without entropy =       -8.20997179  energy(sigma->0) =       -8.30953418


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -73.5365       2 -73.5365       3 -73.5365       4 -73.5365
 
 
 
 E-fermi :   5.2100     XC(G=0):  -9.7778     alpha+bet :-13.1876
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.5505      2.00000
      2       4.1377      2.00000
      3       4.1377      2.00000
      4       4.1377      2.00000
      5       5.1698      1.33333
      6       5.1698      1.33333
      7       5.1698      1.33333
      8      12.0358      0.00000
      9      12.0358      0.00000
     10      12.0358      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
  8.585  -0.004   0.000   0.000   0.000   0.000   0.000   0.000
 -0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.011   0.000   0.000  -0.023   0.000   0.000
  0.000   0.000   0.000   2.011   0.000   0.000  -0.023   0.000
  0.000   0.000   0.000   0.000   2.011   0.000   0.000  -0.023
  0.000   0.000  -0.023   0.000   0.000  -0.012   0.000   0.000
  0.000   0.000   0.000  -0.023   0.000   0.000  -0.012   0.000
  0.000   0.000   0.000   0.000  -0.023   0.000   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  1.304  -0.247   0.000   0.000   0.000   0.000   0.000   0.000
 -0.247   0.587   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.717   0.000   0.000  -0.172   0.000   0.000
  0.000   0.000   0.000   0.717   0.000   0.000  -0.172   0.000
  0.000   0.000   0.000   0.000   0.717   0.000   0.000  -0.172
  0.000   0.000  -0.172   0.000   0.000   0.041   0.000   0.000
  0.000   0.000   0.000  -0.172   0.000   0.000   0.041   0.000
  0.000   0.000   0.000   0.000  -0.172   0.000   0.000   0.041


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.359315 eV

  energy  without entropy=       -8.209972  energy(sigma->0) =       -8.309534
 
    CHARGE:  cpu time    0.10: real time    0.03
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.06: real time    0.06
    STRESS:  cpu time    0.26: real time    0.11
    FORCOR:  cpu time    0.27: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.54738    -0.54738    -0.54738
  Ewald     -94.17067   -94.17067   -94.17067     0.00000     0.00000     0.00000
  Hartree     0.13932     0.13932     0.13932     0.00000     0.00000     0.00000
  E(xc)     -33.46153   -33.46153   -33.46153     0.00000     0.00000     0.00000
  Local      -1.42938    -1.42938    -1.42938     0.00000     0.00000     0.00000
  n-local    74.34289    74.34289    74.34289     0.00000     0.00000     0.00000
  augment    -4.21925    -4.21925    -4.21925     0.00000     0.00000     0.00000
  Kinetic    60.35829    60.35829    60.35829     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.01228     1.01228     1.01228     0.00000     0.00000     0.00000
  in kB      21.78999    21.78999    21.78999     0.00000     0.00000     0.00000
  external pressure =       21.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       74.43
      direct lattice vectors                 reciprocal lattice vectors
     4.206473105  0.000000000  0.000000000     0.237728847  0.000000000  0.000000000
     0.000000000  4.206473105  0.000000000     0.000000000  0.237728847  0.000000000
     0.000000000  0.000000000  4.206473105     0.000000000  0.000000000  0.237728847

  length of vectors
     4.206473105  4.206473105  4.206473105     0.237728847  0.237728847  0.237728847


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.370E-14 -.483E-14 0.812E-15   -.390E-15 -.326E-15 -.532E-15   0.101E-26 -.101E-27 -.215E-27   0.389E-15 -.474E-16 0.130E-16
   -.876E-14 -.127E-13 -.481E-14   0.129E-14 0.565E-15 -.535E-15   0.101E-27 -.162E-26 -.202E-27   -.409E-15 -.592E-16 -.195E-16
   -.329E-14 -.666E-14 -.798E-15   -.120E-14 0.151E-15 0.411E-15   0.220E-35 -.129E-35 -.162E-26   0.441E-15 0.709E-17 -.953E-18
   -.869E-14 -.520E-14 -.534E-13   0.477E-15 -.196E-15 0.409E-15   0.162E-26 -.549E-36 -.162E-26   -.363E-15 0.599E-16 -.261E-16
 -----------------------------------------------------------------------------------------------
   -.244E-13 -.294E-13 -.582E-13   0.174E-15 0.195E-15 -.247E-15   0.273E-26 -.172E-26 -.365E-26   0.582E-16 -.396E-16 -.335E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.10324      2.10324      0.00000         0.000000      0.000000      0.000000
      0.00000      2.10324      2.10324         0.000000      0.000000      0.000000
      2.10324      0.00000      2.10324         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.5558152E+00-0.556E+00
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.2531996E+02-0.253E+02


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


    POTLOK:  cpu time    0.34: real time    0.28


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.08: real time    0.03
     LOOP+:  cpu time    4.19: real time    2.50
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.35: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.28: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.79: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.2669816E-01  (-0.6256439E-01)
 number of electron   12.0000001 magnetization 
 augmentation part    -0.1678343 magnetization 

 Broyden mixing:
  rms(total) = 0.39043E-01    rms(broyden)= 0.39042E-01
  rms(prec ) = 0.99773E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.51969118
  Ewald energy   TEWEN  =      -277.66582713
  -1/2 Hartree   DENC   =        -0.41045782
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.38625768
  PAW double counting   =       142.27739740      -14.10258162
  entropy T*S    EENTRO =        -0.14934359
  eigenvalues    EBANDS =        33.80914818
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.38607473 eV

  energy without entropy =       -8.23673114  energy(sigma->0) =       -8.33629353


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.29: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.39

 eigenvalue-minimisations  :    18
 total energy-change (2. order) : 0.3535319E-02  (-0.2608705E-03)
 number of electron   12.0000001 magnetization 
 augmentation part    -0.1662055 magnetization 

 Broyden mixing:
  rms(total) = 0.24201E-01    rms(broyden)= 0.24201E-01
  rms(prec ) = 0.62074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6117
  2.6117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.51969118
  Ewald energy   TEWEN  =      -277.66582713
  -1/2 Hartree   DENC   =        -0.43560779
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.41315787
  PAW double counting   =       142.14572674      -13.96510283
  entropy T*S    EENTRO =        -0.14934359
  eigenvalues    EBANDS =        33.85892554
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.38253941 eV

  energy without entropy =       -8.23319582  energy(sigma->0) =       -8.33275821


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.35: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.2445583E-02  (-0.1838249E-03)
 number of electron   12.0000001 magnetization 
 augmentation part    -0.1647591 magnetization 

 Broyden mixing:
  rms(total) = 0.97035E-03    rms(broyden)= 0.97027E-03
  rms(prec ) = 0.13433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8994
  2.6027  1.1961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.51969118
  Ewald energy   TEWEN  =      -277.66582713
  -1/2 Hartree   DENC   =        -0.48712622
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.45465117
  PAW double counting   =       141.95119534      -13.75999034
  entropy T*S    EENTRO =        -0.14934359
  eigenvalues    EBANDS =        33.94380177
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.38009383 eV

  energy without entropy =       -8.23075023  energy(sigma->0) =       -8.33031263


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.24: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.54: real time    0.34

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2660981E-05  (-0.5246533E-06)
 number of electron   12.0000001 magnetization 
 augmentation part    -0.1647591 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.51969118
  Ewald energy   TEWEN  =      -277.66582713
  -1/2 Hartree   DENC   =        -0.48661361
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.45527382
  PAW double counting   =       141.93701487      -13.74471198
  entropy T*S    EENTRO =        -0.14934359
  eigenvalues    EBANDS =        33.94281658
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.38009117 eV

  energy without entropy =       -8.23074757  energy(sigma->0) =       -8.33030997


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -74.0798       2 -74.0798       3 -74.0798       4 -74.0798
 
 
 
 E-fermi :   4.7064     XC(G=0):  -9.5957     alpha+bet :-12.5206
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.7023      2.00000
      2       3.7805      2.00000
      3       3.7805      2.00000
      4       3.7805      2.00000
      5       4.6661      1.33333
      6       4.6661      1.33333
      7       4.6661      1.33333
      8      11.5416      0.00000
      9      11.5416      0.00000
     10      11.5416      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
  8.602  -0.004   0.000   0.000   0.000   0.000   0.000   0.000
 -0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.010   0.000   0.000  -0.021   0.000   0.000
  0.000   0.000   0.000   2.010   0.000   0.000  -0.021   0.000
  0.000   0.000   0.000   0.000   2.010   0.000   0.000  -0.021
  0.000   0.000  -0.021   0.000   0.000  -0.013   0.000   0.000
  0.000   0.000   0.000  -0.021   0.000   0.000  -0.013   0.000
  0.000   0.000   0.000   0.000  -0.021   0.000   0.000  -0.013
 total augmentation occupancy for first ion, spin component:           1
  1.323  -0.189   0.000   0.000   0.000   0.000   0.000   0.000
 -0.189   0.538   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.689   0.000   0.000  -0.162   0.000   0.000
  0.000   0.000   0.000   0.689   0.000   0.000  -0.162   0.000
  0.000   0.000   0.000   0.000   0.689   0.000   0.000  -0.162
  0.000   0.000  -0.162   0.000   0.000   0.038   0.000   0.000
  0.000   0.000   0.000  -0.162   0.000   0.000   0.038   0.000
  0.000   0.000   0.000   0.000  -0.162   0.000   0.000   0.038


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.380091 eV

  energy  without entropy=       -8.230748  energy(sigma->0) =       -8.330310
 
    CHARGE:  cpu time    0.10: real time    0.03
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.05: real time    0.05
    STRESS:  cpu time    0.25: real time    0.11
    FORCOR:  cpu time    0.27: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.51969    -0.51969    -0.51969
  Ewald     -92.55532   -92.55532   -92.55532     0.00000     0.00000     0.00000
  Hartree     0.16208     0.16208     0.16208     0.00000     0.00000     0.00000
  E(xc)     -32.98712   -32.98712   -32.98712     0.00000     0.00000     0.00000
  Local      -2.47387    -2.47387    -2.47387     0.00000     0.00000     0.00000
  n-local    73.92283    73.92283    73.92283     0.00000     0.00000     0.00000
  augment    -4.32107    -4.32107    -4.32107     0.00000     0.00000     0.00000
  Kinetic    58.57448    58.57448    58.57448     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19768    -0.19768    -0.19768     0.00000     0.00000     0.00000
  in kB      -4.03988    -4.03988    -4.03988     0.00000     0.00000     0.00000
  external pressure =       -4.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       78.40
      direct lattice vectors                 reciprocal lattice vectors
     4.279888202  0.000000000  0.000000000     0.233650963  0.000000000  0.000000000
     0.000000000  4.279888202  0.000000000     0.000000000  0.233650963  0.000000000
     0.000000000  0.000000000  4.279888202     0.000000000  0.000000000  0.233650963

  length of vectors
     4.279888202  4.279888202  4.279888202     0.233650963  0.233650963  0.233650963


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.458E-14 -.557E-14 0.129E-14   -.101E-14 -.116E-14 0.736E-16   -.783E-27 -.808E-27 -.555E-27   0.175E-14 0.356E-15 -.116E-16
   -.728E-14 -.170E-13 -.108E-13   0.816E-16 -.929E-16 0.620E-16   0.454E-27 0.808E-27 0.106E-26   -.173E-14 -.294E-15 -.140E-16
   -.379E-14 -.770E-14 -.113E-14   -.178E-15 0.783E-15 -.280E-16   -.808E-27 -.323E-26 -.323E-26   0.174E-14 -.344E-15 0.509E-17
   -.733E-14 -.465E-14 -.635E-13   0.919E-15 0.656E-15 -.395E-16   -.247E-26 0.121E-26 -.162E-26   -.174E-14 0.279E-15 0.513E-17
 -----------------------------------------------------------------------------------------------
   -.230E-13 -.349E-13 -.741E-13   -.192E-15 0.184E-15 0.681E-16   -.361E-26 -.202E-26 -.434E-26   0.181E-16 -.313E-17 -.154E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.13994      2.13994      0.00000         0.000000      0.000000      0.000000
      0.00000      2.13994      2.13994         0.000000      0.000000      0.000000
      2.13994      0.00000      2.13994         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2077578E-01-0.208E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.4846070E+01 0.485E+01


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


    POTLOK:  cpu time    0.34: real time    0.27


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.09: real time    0.03
     LOOP+:  cpu time    4.09: real time    2.47
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.35: real time    0.26
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.28: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.13: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.79: real time    0.39

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.1051677E-02  (-0.1707768E-02)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1635960 magnetization 

 Broyden mixing:
  rms(total) = 0.64610E-02    rms(broyden)= 0.64608E-02
  rms(prec ) = 0.16509E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.52408501
  Ewald energy   TEWEN  =      -278.44615845
  -1/2 Hartree   DENC   =        -0.48767422
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.40718582
  PAW double counting   =       141.92110557      -13.72743897
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        34.67809628
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.38114550 eV

  energy without entropy =       -8.23180191  energy(sigma->0) =       -8.33136431


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    0.22: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.48: real time    0.33

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.9769922E-04  (-0.6424642E-05)
 number of electron   12.0000002 magnetization 
 augmentation part    -0.1635960 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.52408501
  Ewald energy   TEWEN  =      -278.44615845
  -1/2 Hartree   DENC   =        -0.48205046
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.40299602
  PAW double counting   =       141.94064067      -13.74782917
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        34.66923552
  atomic energy  EATOM  =       214.76153871
  ---------------------------------------------------
  free energy    TOTEN  =        -8.38104780 eV

  energy without entropy =       -8.23170421  energy(sigma->0) =       -8.33126661


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -73.9740       2 -73.9740       3 -73.9740       4 -73.9740
 
 
 
 E-fermi :   4.7888     XC(G=0):  -9.6235     alpha+bet :-12.6264
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.6772      2.00000
      2       3.8383      2.00000
      3       3.8383      2.00000
      4       3.8383      2.00000
      5       4.7485      1.33333
      6       4.7485      1.33333
      7       4.7485      1.33333
      8      11.6216      0.00000
      9      11.6216      0.00000
     10      11.6216      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
  8.599  -0.004   0.000   0.000   0.000   0.000   0.000   0.000
 -0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.010   0.000   0.000  -0.022   0.000   0.000
  0.000   0.000   0.000   2.010   0.000   0.000  -0.022   0.000
  0.000   0.000   0.000   0.000   2.010   0.000   0.000  -0.022
  0.000   0.000  -0.022   0.000   0.000  -0.013   0.000   0.000
  0.000   0.000   0.000  -0.022   0.000   0.000  -0.013   0.000
  0.000   0.000   0.000   0.000  -0.022   0.000   0.000  -0.013
 total augmentation occupancy for first ion, spin component:           1
  1.318  -0.214   0.000   0.000   0.000   0.000   0.000   0.000
 -0.214   0.547   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.693   0.000   0.000  -0.163   0.000   0.000
  0.000   0.000   0.000   0.693   0.000   0.000  -0.163   0.000
  0.000   0.000   0.000   0.000   0.693   0.000   0.000  -0.163
  0.000   0.000  -0.163   0.000   0.000   0.039   0.000   0.000
  0.000   0.000   0.000  -0.163   0.000   0.000   0.039   0.000
  0.000   0.000   0.000   0.000  -0.163   0.000   0.000   0.039


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.381048 eV

  energy  without entropy=       -8.231704  energy(sigma->0) =       -8.331267
 
    CHARGE:  cpu time    0.10: real time    0.03
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.05: real time    0.05
    STRESS:  cpu time    0.26: real time    0.11
    FORCOR:  cpu time    0.27: real time    0.27
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.52409    -0.52409    -0.52409
  Ewald     -92.81543   -92.81543   -92.81543     0.00000     0.00000     0.00000
  Hartree     0.15752     0.15752     0.15752     0.00000     0.00000     0.00000
  E(xc)     -33.07515   -33.07515   -33.07515     0.00000     0.00000     0.00000
  Local      -2.29232    -2.29232    -2.29232     0.00000     0.00000     0.00000
  n-local    73.94464    73.94464    73.94464     0.00000     0.00000     0.00000
  augment    -4.29512    -4.29512    -4.29512     0.00000     0.00000     0.00000
  Kinetic    58.85398    58.85398    58.85398     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04596    -0.04596    -0.04596     0.00000     0.00000     0.00000
  in kB      -0.94714    -0.94714    -0.94714     0.00000     0.00000     0.00000
  external pressure =       -0.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      360.66
  volume of cell :       77.74
      direct lattice vectors                 reciprocal lattice vectors
     4.267894031  0.000000000  0.000000000     0.234307598  0.000000000  0.000000000
     0.000000000  4.267894031  0.000000000     0.000000000  0.234307598  0.000000000
     0.000000000  0.000000000  4.267894031     0.000000000  0.000000000  0.234307598

  length of vectors
     4.267894031  4.267894031  4.267894031     0.234307598  0.234307598  0.234307598


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.208E-14 -.266E-14 0.769E-15   0.591E-15 0.176E-15 -.539E-15   -.177E-27 -.202E-27 -.505E-28   -.303E-15 -.192E-15 0.530E-17
   -.749E-14 -.173E-13 -.963E-14   0.489E-15 0.115E-14 -.545E-15   0.221E-28 -.101E-27 -.505E-28   0.345E-15 0.971E-16 -.415E-16
   -.153E-14 -.660E-14 0.195E-15   -.457E-15 -.541E-15 0.655E-15   -.252E-27 -.171E-36 0.000E+00   -.376E-15 0.180E-15 0.223E-17
   -.723E-14 -.362E-14 -.625E-13   -.559E-15 -.767E-15 0.649E-15   -.505E-27 0.202E-27 0.000E+00   0.277E-15 -.143E-15 -.103E-15
 -----------------------------------------------------------------------------------------------
   -.183E-13 -.302E-13 -.712E-13   0.640E-16 0.190E-16 0.220E-15   -.912E-27 -.101E-27 -.101E-27   -.568E-16 -.575E-16 -.137E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.13395      2.13395      0.00000         0.000000      0.000000      0.000000
      0.00000      2.13395      2.13395         0.000000      0.000000      0.000000
      2.13395      0.00000      2.13395         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.9566383E-03-0.957E-03
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.7803313E+00-0.780E+00


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


    POTLOK:  cpu time    0.27: real time    0.28


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    2.38: real time    1.58
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40149. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       88. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       12. kBytes
   wavefun   :      115. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       23.049
                            User time (sec):       22.804
                          System time (sec):        0.246
                         Elapsed time (sec):       13.506
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        45004
                          Major page faults:            0
                 Voluntary context switches:          518
