 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 15 2018 23:13:11) complex          
  
 executed on             LinuxIFC date 2019.06.24  05:36:47
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Al 04Jan2001                   
 POTCAR:   PAW_PBE Al 04Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   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  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.041                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   QCUT   =   -4.203; QGAM   =    8.405    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
 

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

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.501    13.410    0.14E-04    0.73E-05    0.56E-08
   0      9    12.501   140.052    0.64E-04    0.70E-04    0.60E-07
   1      8    12.501     9.624    0.28E-04    0.23E-04    0.19E-07
   1      8    12.501    53.353    0.16E-03    0.18E-03    0.68E-07
 PAW_PBE Al 04Jan2001                   :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: POSCAR file written by OVITO            
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-
   2  0.478  0.500  0.522-
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 

Automatic generation of k-mesh.
 generate k-points for:    1    1    1
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=      7
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =   4360   max aug-charges    IRDMAX=  25787
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  14.46, 14.46, 14.46 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  28.91, 28.91, 28.91 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  POSCAR file written by OVITO            

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

 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   9.19  9.19  9.19*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     10;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    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=  -0.484E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       6.0000    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  =   1.00  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.36E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      48.67       328.43
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.646697  1.222080  5.690185  0.418217
  Thomas-Fermi vector in A             =   1.714764
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   1.00


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


  energy-cutoff  :      600.00
  volume of cell :       97.34
      direct lattice vectors                 reciprocal lattice vectors
     4.600000000  0.000000000  0.000000000     0.217391304  0.000000000  0.000000000
     0.000000000  4.600000000  0.000000000     0.000000000  0.217391304  0.000000000
     0.000000000  0.000000000  4.600000000     0.000000000  0.000000000  0.217391304

  length of vectors
     4.600000000  4.600000000  4.600000000     0.217391304  0.217391304  0.217391304


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.47826087  0.50000000  0.52173913
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.20000000  2.30000000  2.40000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3239

 maximum and minimum number of plane-waves per node :      3239     3239

 maximum number of plane-waves:      3239
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


 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 MPI-rank0    76535. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        730. kBytes
   fftplans  :      17864. kBytes
   grid      :      27571. kBytes
   one-center:          6. kBytes
   wavefun   :        364. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       6.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         4168
 Maximum index for augmentation-charges        24837 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.385
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0011: real time    0.0011


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


    POTLOK:  cpu time    0.1654: real time    0.1654
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.0151: real time    0.0151
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1857: real time    0.1878

 eigenvalue-minimisations  :    14
 total energy-change (2. order) : 0.9132366E+01  (-0.1746800E+03)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -4.79723752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.27719484
  PAW double counting   =        71.10850983       -7.19796608
  entropy T*S    EENTRO =        -0.04879220
  eigenvalues    EBANDS =         0.88009835
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         9.13236606 eV

  energy without entropy =        9.18115826  energy(sigma->0) =        9.14863013


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




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


     EDDAV:  cpu time    0.0148: real time    0.0148
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0155: real time    0.0155

 eigenvalue-minimisations  :    21
 total energy-change (2. order) :-0.1079928E+02  (-0.1024119E+02)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -4.79723752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.27719484
  PAW double counting   =        71.10850983       -7.19796608
  entropy T*S    EENTRO =        -0.72266022
  eigenvalues    EBANDS =        -9.24531740
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.66691771 eV

  energy without entropy =       -0.94425750  energy(sigma->0) =       -1.42603097


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




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


     EDDAV:  cpu time    0.0130: real time    0.0130
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0136: real time    0.0136

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.2082763E+00  (-0.1912285E+00)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -4.79723752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.27719484
  PAW double counting   =        71.10850983       -7.19796608
  entropy T*S    EENTRO =        -0.74170252
  eigenvalues    EBANDS =        -9.43455140
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87519401 eV

  energy without entropy =       -1.13349149  energy(sigma->0) =       -1.62795984


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




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


     EDDAV:  cpu time    0.0168: real time    0.0168
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0173: real time    0.0173

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.3822461E-02  (-0.3819638E-02)
 number of electron       6.0000000 magnetization 
 augmentation part        6.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -4.79723752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.27719484
  PAW double counting   =        71.10850983       -7.19796608
  entropy T*S    EENTRO =        -0.74162757
  eigenvalues    EBANDS =        -9.43844881
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87901647 eV

  energy without entropy =       -1.13738891  energy(sigma->0) =       -1.63180729


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




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


     EDDAV:  cpu time    0.0130: real time    0.0130
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0144: real time    0.0144
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    0.0348: real time    0.0348

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.5231448E-06  (-0.5231321E-06)
 number of electron       6.0000000 magnetization 
 augmentation part       -0.1356087 magnetization 

 Broyden mixing:
  rms(total) = 0.36039E-01    rms(broyden)= 0.36038E-01
  rms(prec ) = 0.10153E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -4.79723752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.27719484
  PAW double counting   =        71.10850983       -7.19796608
  entropy T*S    EENTRO =        -0.74162745
  eigenvalues    EBANDS =        -9.43844946
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.87901700 eV

  energy without entropy =       -1.13738955  energy(sigma->0) =       -1.63180785


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




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


    POTLOK:  cpu time    0.1716: real time    0.1716
    SETDIJ:  cpu time    0.0038: real time    0.0038
    EDDIAG:  cpu time    0.0053: real time    0.0053
  RMM-DIIS:  cpu time    0.0126: real time    0.0126
    ORTHCH:  cpu time    0.0012: real time    0.0012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0127: real time    0.0127
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2138: real time    0.2138

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.8002666E-02  (-0.3068215E-03)
 number of electron       6.0000000 magnetization 
 augmentation part       -0.1351253 magnetization 

 Broyden mixing:
  rms(total) = 0.23862E-01    rms(broyden)= 0.23862E-01
  rms(prec ) = 0.66869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8764
  2.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -4.95745648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.24981964
  PAW double counting   =        71.34288457       -7.44486920
  entropy T*S    EENTRO =        -0.74146181
  eigenvalues    EBANDS =        -9.30124562
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.88701966 eV

  energy without entropy =       -1.14555785  energy(sigma->0) =       -1.63986573


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




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


    POTLOK:  cpu time    0.1623: real time    0.1623
    SETDIJ:  cpu time    0.0038: real time    0.0038
    EDDIAG:  cpu time    0.0045: real time    0.0045
  RMM-DIIS:  cpu time    0.0121: real time    0.0121
    ORTHCH:  cpu time    0.0012: real time    0.0012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0123: real time    0.0123
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.2030: real time    0.2031

 eigenvalue-minimisations  :    14
 total energy-change (2. order) :-0.9907140E-02  (-0.1303426E-02)
 number of electron       6.0000000 magnetization 
 augmentation part       -0.1343265 magnetization 

 Broyden mixing:
  rms(total) = 0.33611E-02    rms(broyden)= 0.33611E-02
  rms(prec ) = 0.85375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7258
  2.1273  3.3243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -5.27074991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.19441968
  PAW double counting   =        71.71580347       -7.83743652
  entropy T*S    EENTRO =        -0.74113385
  eigenvalues    EBANDS =        -9.03393885
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.89692680 eV

  energy without entropy =       -1.15579296  energy(sigma->0) =       -1.64988219


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




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


    POTLOK:  cpu time    0.1625: real time    0.1625
    SETDIJ:  cpu time    0.0037: real time    0.0037
    EDDIAG:  cpu time    0.0042: real time    0.0042
  RMM-DIIS:  cpu time    0.0127: real time    0.0127
    ORTHCH:  cpu time    0.0012: real time    0.0012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0118: real time    0.0118
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.2028: real time    0.2028

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.2570652E-03  (-0.6197628E-04)
 number of electron       6.0000000 magnetization 
 augmentation part       -0.1343356 magnetization 

 Broyden mixing:
  rms(total) = 0.65190E-03    rms(broyden)= 0.65189E-03
  rms(prec ) = 0.14308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3825
  1.3896  3.1135  2.6445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -5.29852108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.18811834
  PAW double counting   =        71.63989428       -7.75710837
  entropy T*S    EENTRO =        -0.74115741
  eigenvalues    EBANDS =        -9.01712149
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.89718387 eV

  energy without entropy =       -1.15602646  energy(sigma->0) =       -1.65013140


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




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


    POTLOK:  cpu time    0.1598: real time    0.1598
    SETDIJ:  cpu time    0.0039: real time    0.0039
    EDDIAG:  cpu time    0.0043: real time    0.0043
  RMM-DIIS:  cpu time    0.0132: real time    0.0132
    ORTHCH:  cpu time    0.0012: real time    0.0012
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0122: real time    0.0122
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    0.2014: real time    0.2014

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7087358E-06  (-0.1099905E-05)
 number of electron       6.0000000 magnetization 
 augmentation part       -0.1343377 magnetization 

 Broyden mixing:
  rms(total) = 0.21016E-03    rms(broyden)= 0.21016E-03
  rms(prec ) = 0.54493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0810
  3.0654  2.7666  1.7652  0.7269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -5.29329777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.18883519
  PAW double counting   =        71.61889243       -7.73490778
  entropy T*S    EENTRO =        -0.74117303
  eigenvalues    EBANDS =        -9.02281177
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.89718458 eV

  energy without entropy =       -1.15601155  energy(sigma->0) =       -1.65012690


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




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


    POTLOK:  cpu time    0.1599: real time    0.1599
    SETDIJ:  cpu time    0.0037: real time    0.0037
    EDDIAG:  cpu time    0.0042: real time    0.0042
  RMM-DIIS:  cpu time    0.0113: real time    0.0113
    ORTHCH:  cpu time    0.0012: real time    0.0012
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1810: real time    0.1810

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.8783246E-06  (-0.9778374E-07)
 number of electron       6.0000000 magnetization 
 augmentation part       -0.1343377 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.13802959
  Ewald energy   TEWEN  =      -102.47412130
  -Hartree energ DENC   =        -5.29347062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.18875246
  PAW double counting   =        71.62030898       -7.73636218
  entropy T*S    EENTRO =        -0.74117327
  eigenvalues    EBANDS =        -9.02268443
  atomic energy  EATOM  =       107.07709942
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.89718546 eV

  energy without entropy =       -1.15601218  energy(sigma->0) =       -1.65012770


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -80.0562       2 -80.0562
 
 
 
 E-fermi :   1.4869     XC(G=0):  -6.4933     alpha+bet : -5.0436


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0943      2.00000
      2      -1.1030      2.00154
      3       1.6795      0.68057
      4       1.6878      0.66737
      5       1.6983      0.65080
      6       4.5209     -0.00015
      7       4.5712     -0.00012


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


 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
  8.697   0.003   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   1.978   0.000  -0.000  -0.007  -0.000   0.000
 -0.000  -0.000   0.000   1.978   0.000  -0.000  -0.007   0.000
  0.000   0.000  -0.000   0.000   1.978   0.000   0.000  -0.007
 -0.000   0.000  -0.007  -0.000   0.000  -0.016   0.000   0.000
 -0.000   0.000  -0.000  -0.007   0.000   0.000  -0.016  -0.000
  0.000  -0.000   0.000   0.000  -0.007   0.000  -0.000  -0.016
 total augmentation occupancy for first ion, spin component:           1
  2.013   0.070  -0.000   0.007  -0.007  -0.000  -0.004   0.004
  0.070   0.191  -0.000   0.007  -0.007  -0.000  -0.002   0.002
 -0.000  -0.000   0.393  -0.000   0.000  -0.012  -0.000   0.000
  0.007   0.007  -0.000   0.381  -0.005  -0.000  -0.012   0.000
 -0.007  -0.007   0.000  -0.005   0.381   0.000   0.000  -0.012
 -0.000  -0.000  -0.012  -0.000   0.000   0.000   0.000  -0.000
 -0.004  -0.002  -0.000  -0.012   0.000   0.000   0.000  -0.000
  0.004   0.002   0.000   0.000  -0.012  -0.000  -0.000   0.000


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


    CHARGE:  cpu time    0.0120: real time    0.0121
    FORLOC:  cpu time    0.0096: real time    0.0096
    FORNL :  cpu time    0.0252: real time    0.0252
    STRESS:  cpu time    0.0882: real time    0.0882
    FORCOR:  cpu time    0.1703: real time    0.1704
    FORHAR:  cpu time    0.0398: real time    0.0398
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.13803    -0.13803    -0.13803
  Ewald     -34.21585   -34.04241   -34.21585    -0.00000    -0.00000    -0.07784
  Hartree     1.74434     1.80573     1.74434    -0.00000    -0.00000    -0.02921
  E(xc)     -14.81293   -14.81659   -14.81293    -0.00000    -0.00000    -0.00090
  Local     -14.97777   -15.33442   -14.97777     0.00000    -0.00000     0.18669
  n-local    43.70932    43.78027    43.70932     0.00000     0.00000    -0.02964
  augment    -3.57038    -3.58199    -3.57038    -0.00000     0.00000     0.00522
  Kinetic    23.71338    24.00384    23.71338     0.00000    -0.00000    -0.02397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.45209     1.67641     1.45209     0.00000     0.00000     0.03037
  in kB      23.90177    27.59415    23.90177     0.00000     0.00000     0.49983
  external pressure =       25.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       97.34
      direct lattice vectors                 reciprocal lattice vectors
     4.600000000  0.000000000  0.000000000     0.217391304  0.000000000  0.000000000
     0.000000000  4.600000000  0.000000000     0.000000000  0.217391304  0.000000000
     0.000000000  0.000000000  4.600000000     0.000000000  0.000000000  0.217391304

  length of vectors
     4.600000000  4.600000000  4.600000000     0.217391304  0.217391304  0.217391304


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.314E+00 -.178E-06 -.314E+00   -.558E+00 0.182E-15 0.558E+00   0.135E+00 0.370E-06 -.135E+00   0.575E-04 -.316E-07 -.576E-04
   -.315E+00 -.117E-06 0.315E+00   0.558E+00 -.235E-15 -.558E+00   -.132E+00 0.134E-06 0.132E+00   -.575E-04 0.451E-07 0.575E-04
 -----------------------------------------------------------------------------------------------
   -.180E-03 -.295E-06 0.179E-03   0.000E+00 -.537E-16 0.000E+00   0.333E-02 0.504E-06 -.333E-02   0.698E-08 0.136E-07 -.154E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.110216      0.000000      0.110216
      2.20000      2.30000      2.40000         0.110216     -0.000000     -0.110216
 -----------------------------------------------------------------------------------
    total drift:                                0.003148      0.000000     -0.003147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.89718546 eV

  energy  without entropy=       -1.15601218  energy(sigma->0) =       -1.65012770
 


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


    POTLOK:  cpu time    0.1678: real time    0.1679


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


     LOOP+:  cpu time    1.7979: real time    1.8029
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    76535. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        730. kBytes
   fftplans  :      17864. kBytes
   grid      :      27571. kBytes
   one-center:          6. kBytes
   wavefun   :        364. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.111
                            User time (sec):        2.538
                          System time (sec):        0.573
                         Elapsed time (sec):        3.180
  
                   Maximum memory used (kb):      547764.
                   Average memory used (kb):           0.
  
                          Minor page faults:       149330
                          Major page faults:            0
                 Voluntary context switches:          332
