Band-structure calculation using hybrid functionals - Revision history

Huebsch: Add Category:Crystal momentum

2026-03-20T16:06:52Z

Add Category:Crystal momentum

← Older revision		Revision as of 16:06, 20 March 2026
Line 112:		Line 112:


	[[Category:Hybrid functionals \|Hybrid functionals]][[Category:Band structure \|Band structure]][[Category:Howto\|Howto]]		[[Category:Hybrid functionals \|Hybrid functionals]][[Category:Band structure \|Band structure]][[Category:Howto\|Howto]][[Category:Crystal momentum]]

Huebsch: /* Step-by-step instructions */

2025-02-28T08:25:39Z

Step-by-step instructions

← Older revision		Revision as of 08:25, 28 February 2025
Line 26:		Line 26:
	'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.		'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.

	'''Step 5:''' Plot the band structure, e.g., using {{py4vasp\|url=calculation/band/#py4vasp.calculation._band.Band.to_graph}}.		'''Step 5:''' Plot the band structure, e.g., using {{py4vasp\|url=calculation/band/#py4vasp.calculation._band.Band.to_graph}}. In a python notebook in the directory of the calculation, you can execute
			<syntaxhighlight lang="python">
			import py4vasp as pv
			calc = pv.Calculation.from_path(".")
			calc.band.plot()
			# calc.band.plot("kpoints_opt") # if the high-symmetry path is in KPOINTS_OPT
			</syntaxhighlight>

	== Recommendations and advice ==		== Recommendations and advice ==

Schlipf: /* Step-by-step instructions */

2024-06-10T10:07:54Z

Step-by-step instructions

← Older revision		Revision as of 10:07, 10 June 2024
Line 26:		Line 26:
	'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.		'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.

	'''Step 5:''' Plot the band structure, e.g., using ~~[https://www.vasp.at/~~py4vasp~~/latest/data~~/band/#py4vasp.~~data~~.Band.~~plot\| py4vasp]~~.		'''Step 5:''' Plot the band structure, e.g., using {{py4vasp\|url=calculation/band/#py4vasp.calculation._band.Band.to_graph}}.

	== Recommendations and advice ==		== Recommendations and advice ==

Ftran at 09:15, 18 October 2023

2023-10-18T09:15:55Z

← Older revision		Revision as of 09:15, 18 October 2023
Line 100:		Line 100:
	0 0 0		0 0 0
	==Related tags and articles==		==Related tags and articles==
	{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[list_of_hybrid_functionals\|List of hybrid functionals]], [[Hybrid functionals: formalism]]		{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[list_of_hybrid_functionals\|List of hybrid functionals]], [[Hybrid functionals: formalism]], [[Coulomb singularity]]

	== References ==		== References ==

Ftran at 09:05, 18 October 2023

2023-10-18T09:05:21Z

← Older revision		Revision as of 09:05, 18 October 2023
Line 100:		Line 100:
	0 0 0		0 0 0
	==Related tags and articles==		==Related tags and articles==
	{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[Hybrid functionals: formalism]]		{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[list_of_hybrid_functionals\|List of hybrid functionals]], [[Hybrid functionals: formalism]]

	== References ==		== References ==

Huebsch at 09:03, 10 October 2023

2023-10-10T09:03:50Z

← Older revision		Revision as of 09:03, 10 October 2023
Line 25:		Line 25:

	'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.		'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.

			'''Step 5:''' Plot the band structure, e.g., using [https://www.vasp.at/py4vasp/latest/data/band/#py4vasp.data.Band.plot\| py4vasp].

	== Recommendations and advice ==		== Recommendations and advice ==

Huebsch at 08:27, 10 October 2023

2023-10-10T08:27:44Z

← Older revision		Revision as of 08:27, 10 October 2023
Line 20:		Line 20:
	The {{FILE\|KPOINTS_OPT}} method is more convenient because it allows using the automatic generation modes for the '''k''' points. The computational cost and memory requirement can vary for the two methods due to the scaling behaviour with the number of '''k''' points.		The {{FILE\|KPOINTS_OPT}} method is more convenient because it allows using the automatic generation modes for the '''k''' points. The computational cost and memory requirement can vary for the two methods due to the scaling behaviour with the number of '''k''' points.

	'''Step 3:''' Supply a regular '''k''' mesh and '''k''' points along a high-symmetry path either using the explicit list including zero-weighted '''k''' points or using a {{FILE\|KPOINTS_OPT}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.		'''Step 3:''' Supply a regular '''k''' mesh and '''k''' points along a high-symmetry path either using the explicit list including zero-weighted '''k''' points or using a {{FILE\|KPOINTS_OPT}} file.

			By default VASP uses auxiliary functions ({{TAG\|HFALPHA}}) for the truncation of the [[Coulomb singularity]], but this method leads to discontinuities in band-structure calculations. We recommend using the Coulomb truncation ({{TAG\|HFRCUT}}) instead. In particular, {{TAG\|HFRCUT}}=-1 converges best for systems with a band gap.

			'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.

	== Recommendations and advice ==		== Recommendations and advice ==
Line 35:		Line 39:
	{{NB\|warning\| The electronic charge density must not be fixed for any hybrid calculation, i.e., never set {{TAG\|ICHARG}}{{=}}11!}}		{{NB\|warning\| The electronic charge density must not be fixed for any hybrid calculation, i.e., never set {{TAG\|ICHARG}}{{=}}11!}}
	{{NB\|tip\|To understand how the two methods work in practice, try using them with a DFT calculation as if it were a hybrid calculation.}}		{{NB\|tip\|To understand how the two methods work in practice, try using them with a DFT calculation as if it were a hybrid calculation.}}
			If you forgot setting {{TAG\|HFRCUT}} you may be able to mitigate the band structure. Semi-core states can be assumed to be dispersionless but you will see the same discontinuities featured on the semi core states. By subtracting the faulty dispersion of the semi-core state from all bands, you can recover the true dispersion of the conduction bands.
	== Example of '''k''' points for hybrid band-structure calculation==		== Example of '''k''' points for hybrid band-structure calculation==

Miranda.henrique: /* Related tags and articles */

2022-07-19T11:45:11Z

Ftran at 14:47, 18 May 2022

2022-05-18T14:47:15Z

← Older revision		Revision as of 14:47, 18 May 2022
Line 93:		Line 93:
	0 0 0		0 0 0
	==Related tags and articles==		==Related tags and articles==
	{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[:~~Category:Hybrid functionals\|Hybrid functionals~~]]		{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[Hybrid_functionals:_formalism]]

	== References ==		== References ==

Huebsch: Huebsch moved page Construction:Band-structure calculation using hybrid functionals to Band-structure calculation using hybrid functionals without leaving a redirect

2022-05-11T12:52:19Z

Huebsch moved page Construction:Band-structure calculation using hybrid functionals to Band-structure calculation using hybrid functionals without leaving a redirect

← Older revision	Revision as of 12:52, 11 May 2022
(No difference)

← Older revision		Revision as of 08:27, 10 October 2023
Line 20:		Line 20:
	The {{FILE\|KPOINTS_OPT}} method is more convenient because it allows using the automatic generation modes for the '''k''' points. The computational cost and memory requirement can vary for the two methods due to the scaling behaviour with the number of '''k''' points.		The {{FILE\|KPOINTS_OPT}} method is more convenient because it allows using the automatic generation modes for the '''k''' points. The computational cost and memory requirement can vary for the two methods due to the scaling behaviour with the number of '''k''' points.

	'''Step 3:''' Supply a regular '''k''' mesh and '''k''' points along a high-symmetry path either using the explicit list including zero-weighted '''k''' points or using a {{FILE\|KPOINTS_OPT}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.		'''Step 3:''' Supply a regular '''k''' mesh and '''k''' points along a high-symmetry path either using the explicit list including zero-weighted '''k''' points or using a {{FILE\|KPOINTS_OPT}} file.

			By default VASP uses auxiliary functions ({{TAG\|HFALPHA}}) for the truncation of the [[Coulomb singularity]], but this method leads to discontinuities in band-structure calculations. We recommend using the Coulomb truncation ({{TAG\|HFRCUT}}) instead. In particular, {{TAG\|HFRCUT}}=-1 converges best for systems with a band gap.

			'''Step 4:''' Set {{TAG\|HFRCUT}} in the {{FILE\|INCAR}} file and restart the hybrid calculation from the DFT {{FILE\|WAVECAR}} file.

	== Recommendations and advice ==		== Recommendations and advice ==
Line 35:		Line 39:
	{{NB\|warning\| The electronic charge density must not be fixed for any hybrid calculation, i.e., never set {{TAG\|ICHARG}}{{=}}11!}}		{{NB\|warning\| The electronic charge density must not be fixed for any hybrid calculation, i.e., never set {{TAG\|ICHARG}}{{=}}11!}}
	{{NB\|tip\|To understand how the two methods work in practice, try using them with a DFT calculation as if it were a hybrid calculation.}}		{{NB\|tip\|To understand how the two methods work in practice, try using them with a DFT calculation as if it were a hybrid calculation.}}
			If you forgot setting {{TAG\|HFRCUT}} you may be able to mitigate the band structure. Semi-core states can be assumed to be dispersionless but you will see the same discontinuities featured on the semi core states. By subtracting the faulty dispersion of the semi-core state from all bands, you can recover the true dispersion of the conduction bands.
	== Example of '''k''' points for hybrid band-structure calculation==		== Example of '''k''' points for hybrid band-structure calculation==

← Older revision		Revision as of 11:45, 19 July 2022
Line 93:		Line 93:
	0 0 0		0 0 0
	==Related tags and articles==		==Related tags and articles==
	{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[~~Hybrid_functionals~~:~~_formalism~~]]		{{FILE\| KPOINTS}}, {{FILE\| KPOINTS_OPT}}, [[Hybrid functionals: formalism]]

	== References ==		== References ==