Fcc Ni DOS with hybrid functional: Difference between revisions
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Revision as of 11:11, 4 July 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