Fcc Ni DOS with hybrid functional: Difference between revisions
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{{Template:Hybrid_functionals}} | {{Template:Hybrid_functionals - Tutorial}} | ||
== Task == | |||
Calculate fcc Ni DOS using HSE and PBE0 (comparison with PBE). | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | |||
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 | |||
</pre> | |||
=== {{TAG|INCAR}} === | |||
## Plot the spin-polarized DOS of fcc Ni | ## Plot the spin-polarized DOS of fcc Ni | ||
| Line 18: | Line 33: | ||
{{TAGBL|MAGMOM}} = 1 | {{TAGBL|MAGMOM}} = 1 | ||
## Selects the HSE06 hybrid | ## Selects the HSE06 hybrid functional | ||
#{{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|HFSCREEN}} = 0.2 ; | #{{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|HFSCREEN}} = 0.2 ; | ||
#{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE. | #{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE. | ||
## Selects the PBE0 hybrid | ## Selects the PBE0 hybrid functional | ||
#{{TAGBL|LHFCALC}} = .TRUE. ; | #{{TAGBL|LHFCALC}} = .TRUE. ; | ||
#{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE. | #{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE. | ||
=== {{TAG|KPOINTS}} === | |||
<pre> | <pre> | ||
k-points | k-points | ||
| Line 36: | Line 51: | ||
</pre> | </pre> | ||
== Calculation == | |||
== Download == | == Download == | ||
[ | [[Media:FccNi hybrid DOS.tgz| fccNi_hybrid_DOS.tgz]] | ||
{{Template:Hybrid_functionals}} | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 20:08, 14 March 2022
Overview > bandgap of Si using different DFT+HF methods > MgO optimum mixing > fcc Ni DOS with hybrid functional > Si bandstructure > List of tutorials
Task
Calculate fcc Ni DOS using HSE and PBE0 (comparison with PBE).
Input
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
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 functional
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
## Selects the PBE0 hybrid functional
#LHFCALC = .TRUE. ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
KPOINTS
k-points 0 Gamma 5 5 5 0 0 0