NiO HSE06: Difference between revisions
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Description: Hybrid functional calculation using the | Description: Hybrid functional calculation using the HSE06 functional. | ||
For other [[Specific_hybrid_functionals|hybrid functionals]] | It is strongly recommended to starting from a converged PBE calculation ([[ISTART|ISTART]] = 1) before beginning with a DFT+HF method. For other [[Specific_hybrid_functionals|hybrid functionals]] | ||
---- | ---- | ||
*INCAR | *INCAR | ||
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Hybrid functional | Hybrid functional | ||
LHFCALC = .TRUE. | #LHFCALC = .TRUE. | ||
HFSCREEN = 0.2 | #HFSCREEN = 0.2 | ||
#ALGO = D | |||
#TIME = 0.4 | |||
</pre> | </pre> | ||
Revision as of 11:39, 25 August 2016
Description: Hybrid functional calculation using the HSE06 functional.
It is strongly recommended to starting from a converged PBE calculation (ISTART = 1) before beginning with a DFT+HF method. For other hybrid functionals
- INCAR
NiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-4 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 Hybrid functional #LHFCALC = .TRUE. #HFSCREEN = 0.2 #ALGO = D #TIME = 0.4
- KPOINTS
k-points 0 gamma 4 4 4 0 0 0
- POSCAR
NiO 4.17 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 2 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5
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