Fcc Ni DOS with hybrid functional: Difference between revisions
| Line 55: | Line 55: | ||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS.tgz fccNi_hybrid_DOS.tgz] | [http://www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS.tgz fccNi_hybrid_DOS.tgz] | ||
{{Template:Hybrid_functionals}} | |||
Back to the [[The_VASP_Manual|main page]]. | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 11:09, 10 August 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
Overview > bandgap of Si using different DFT+HF methods > MgO optimum mixing > fcc Ni DOS with hybrid functional > Si bandstructure > List of tutorials
Back to the main page.