I've been working with DFT-VASP and have a few questions regarding the calculation of screened/unscreened plasma frequency.
I'd like to outline my workflow and the parameters I've used, and I'd appreciate it if someone could confirm whether this approach is correct or suggest any necessary adjustments.
Workflow:
INCAR File:
- ISTART = 1
- ICHARG = 11
- LOPTICS = .TRUE. (to write optical properties in OUTCAR file)
- ENCUT = 450
- NELM = 100 (maximum number of electronic steps)
- EDIFF = 1.E-05 (energy stopping-criterion for electronic iterations)
- EDIFFG = -0.02 (force stopping-criterion for geometry steps)
- NSW = 0 (maximum number of geometry steps)
- IBRION = 2 (ionic relaxation method)
- ISIF = 2
- ISYM = 1
- POTIM = 0.05
is this workflow and the INCAR file correct? is it correct to user denser K-grid for optical properties?
Wang Jinkai
Basically right. In optical calculation, NBANDS number should be more to include empty bands. If your bands number is insufficient, vasp will reminder you.
Go and test.
0 votes
0 thanks
- Badges
- Science topic
- Similar topics
- Mathematical Sciences
- Statistics
- Probability
- Probability Theory
- Reliability
More Purushothaman .M's questions See All
Similar questions and discussions