Fcc Ni DOS with hybrid functional: Difference between revisions
Vaspmaster (talk | contribs) (Created page with "Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE) ---- *INCAR <pre> ## Plot the spin-polarized DOS of fcc Ni ## at HSE and PBE0 level, and compare with ## sta...") |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 18: | Line 18: | ||
## Selects the HSE06 hybrid function | ## Selects the HSE06 hybrid function | ||
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; | #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; | ||
#ALGO = D ; TIME = 0.4 | #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. | ||
## Selects the PBE0 hybrid function | ## Selects the PBE0 hybrid function | ||
#LHFCALC = .TRUE. ; | #LHFCALC = .TRUE. ; | ||
#ALGO = D ; TIME = 0.4 | #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. | ||
</pre> | </pre> | ||
Revision as of 14:45, 25 August 2016
Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)
- INCAR
## Plot the spin-polarized DOS of fcc Ni ## at HSE and PBE0 level, and compare with ## standard PBE. ## Better preconverge with PBE first! SYSTEM = fcc Ni ISMEAR = -5 LORBIT=11 ISPIN=2 MAGMOM = 1 ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. ## Selects the PBE0 hybrid function #LHFCALC = .TRUE. ; #ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
- KPOINTS
k-points 0 Gamma 5 5 5 0 0 0
- POSCAR
fcc Ni 3.53 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 cartesian 0 0 0
Download
To the list of examples or to the main page