Fcc Ni DOS with hybrid functional: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{Template:Hybrid_functionals}} | {{Template:Hybrid_functionals}} | ||
== 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 27: | Line 42: | ||
=== {{TAG|KPOINTS}} === | |||
<pre> | <pre> | ||
k-points | k-points | ||
| Line 36: | Line 51: | ||
</pre> | </pre> | ||
== Calculation == | |||
== Download == | == Download == | ||
Revision as of 08:41, 19 May 2017
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 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
Calculation
Download
To the list of examples or to the main page