Fcc Ni DOS with hybrid functional: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
## Selects the PBE0 hybrid function | ## Plot the spin-polarized DOS of fcc Ni | ||
#LHFCALC = .TRUE. ; | ## at HSE and PBE0 level, and compare with | ||
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE. | ## standard PBE. | ||
## Better preconverge with PBE first! | |||
{{TAGBL|SYSTEM}} = fcc Ni | |||
{{TAGBL|ISMEAR}} = -5 | |||
{{TAGBL|LORBIT}} = 11 | |||
{{TAGBL|ISPIN}} = 2 | |||
{{TAGBL|MAGMOM}} = 1 | |||
## Selects the HSE06 hybrid function | |||
#{{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|HFSCREEN}} = 0.2 ; | |||
#{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE. | |||
## Selects the PBE0 hybrid function | |||
#{{TAGBL|LHFCALC}} = .TRUE. ; | |||
#{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE. | |||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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</pre> | </pre> | ||
== Download == | == Download == | ||
Revision as of 10:41, 15 March 2017
Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)
## 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.
k-points 0 Gamma 5 5 5 0 0 0
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
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