VASP Computing Density of States of YSZ

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 Calculation of 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 Calculation of 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 Calculation of Bulk Modulus of YSZ'.

> qsub vasp.script