VASP Computing Density of States of YSZ: Difference between revisions

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===Result===
===Result===
[[Image:ind_dos.jpg]] Fermi Energy is written OUTCAR file. In this calculation, it is 4.2179 eV
[[Image:ind_dos.jpg]]

Fermi Energy is written in OUTCAR file. In this calculation, it is 4.2179 eV and drawn in red line in above figure. Accumulated density of states is given int the below figure.
[[Image:accu_dos.jpg]]
[[Image:accu_dos.jpg]]

Latest revision as of 20:26, 20 February 2009

INPUT

INCAR - 0 ionic relaxation step (actually it calculates 1F step) 

SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW    =     0

POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'. 

YSZ                                     
   5.22000000000000     
     1.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    1.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    1.0000000000000000
   2   2   7
Direct
  0.0219105146249504  0.0190519762346807  0.0219105146249504
  0.4780894853750495  0.0190519762346807  0.4780894853750495
  0.4880617446449423  0.5050294793354729  0.0119382553550578
  0.0119382553550578  0.5050294793354729  0.4880617446449423
  0.2500000000000000  0.2546571637060090  0.2500000000000000
  0.7500000000000000  0.2629226662196122  0.2500000000000000
  0.2500000000000000  0.7621298800855840  0.2500000000000000
  0.7500000000000000  0.7767467540645211  0.2500000000000000
  0.2500000000000000  0.2629226662196122  0.7500000000000000
  0.7500000000000000  0.1057112044998329  0.7500000000000000
  0.2500000000000000  0.7767467540645211  0.7500000000000000

KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

Run VASP

Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'. 

> qsub vasp.script

Result

Ind dos.jpg

Fermi Energy is written in OUTCAR file. In this calculation, it is 4.2179 eV and drawn in red line in above figure. Accumulated density of states is given int the below figure. Accu dos.jpg

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