NiO HSE06: Difference between revisions
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Description: Hybrid functional calculation using the HSE | Description: Hybrid functional calculation using the HSE. | ||
For other [[Specific_hybrid_functionals|hybrid functionals]] | For other [[Specific_hybrid_functionals|hybrid functionals]] | ||
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Revision as of 16:03, 24 August 2016
Description: Hybrid functional calculation using the HSE.
For other hybrid functionals
- INCAR
NiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 300 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
- 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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