NiO HSE06: Difference between revisions
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Description: Hybrid functional calculation using the HSE06 functional. | Description: Hybrid functional calculation using the HSE06 functional. | ||
It is strongly recommended to start from a converged PBE calculation ([[ISTART|ISTART]] = 1) before beginning with a DFT+HF method. For other [[ | It is strongly recommended to start from a converged PBE calculation ([[ISTART|ISTART]] = 1) before beginning with a DFT+HF method. For other [[List_of_hybrid_functionals|hybrid functionals]] | ||
''<u>Exercise :</u>'' Check the values presented [[NiO_GGA+U|here]]. | ''<u>Exercise :</u>'' Check the values presented [[NiO_GGA+U|here]]. | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
NiO HSE06 AFM | |||
NiO HSE06 AFM | {{TAGBL|SYSTEM}} = "NiO" | ||
Electronic minimization | |||
Electronic minimization | {{TAGBL|ENCUT}} = 450 | ||
{{TAGBL|EDIFF}} = 1E-5 | |||
{{TAGBL|LORBIT}} = 11 | |||
{{TAGBL|LREAL}} = .False. | |||
{{TAGBL|ISTART}} = 0 | |||
{{TAGBL|NELMIN}} = 6 | |||
DOS | |||
{{TAGBL|ISMEAR}} = -5 | |||
DOS | |||
Magnetism | |||
{{TAGBL|ISPIN}} = 2 | |||
Magnetism | {{TAGBL|MAGMOM}} = 2.0 -2.0 2*0.0 | ||
Mixer | |||
{{TAGBL|AMIX}} = 0.2 | |||
Mixer | {{TAGBL|BMIX}} = 0.00001 | ||
{{TAGBL|AMIX_MAG}} = 0.8 | |||
{{TAGBL|BMIX_MAG}} = 0.00001 | |||
Hybrid functional | |||
#{{TAGBL|LHFCALC}} = .TRUE. | |||
Hybrid functional | #{{TAGBL|HFSCREEN}} = 0.2 | ||
#{{TAGBL|ALGO}} = D | |||
#{{TAGBL|TIME}} = 0.4 | |||
*KPOINTS | *{{TAG|KPOINTS}} | ||
<pre> | <pre> | ||
k-points | k-points | ||
| Line 48: | Line 45: | ||
</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
NiO | NiO | ||
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== Download == | == Download == | ||
[ | [[Media:nio_hse06.tgz| nio_hse06.tgz]] | ||
---- | ---- | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 20:09, 14 March 2022
Description: Hybrid functional calculation using the HSE06 functional.
It is strongly recommended to start from a converged PBE calculation (ISTART = 1) before beginning with a DFT+HF method. For other hybrid functionals
Exercise : Check the values presented here.
NiO HSE06 AFM SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISTART = 0 NELMIN = 6 DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 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
k-points 0 gamma 4 4 4 0 0 0
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