LPEAD - Revision history

Hampel at 10:19, 22 January 2025

2025-01-22T10:19:25Z

← Older revision		Revision as of 10:19, 22 January 2025
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	{{TAGDEF\|LPEAD\|.TRUE. {{!}} .FALSE\|.FALSE.}}		{{TAGDEF\|LPEAD\|.TRUE. {{!}} .FALSE\|.FALSE.}}

	Description: for {{TAG\|LPEAD}}=.TRUE., the derivative of the cell-periodic part of the orbitals w.r.t. '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, is calculated using finite differences ("perturbation expansion after discretization" (PEAD)).		Description: for {{TAG\|LPEAD}}=.TRUE., the derivative of the cell-periodic part of the orbitals w.r.t. '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, is calculated using finite differences ("perturbation expansion after discretization" (PEAD)<ref name="nunes:prb:01"/><ref name="souza:prl:02"/>).
	----		----
	The derivative of the cell-periodic part of the orbitals w.r.t. '''k''', '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, may be written as:		The derivative of the cell-periodic part of the orbitals w.r.t. '''k''', '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, may be written as:
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	----		----
	*N.B. Please note that {{TAG\|LPEAD}} = .TRUE. '''is not supported for metallic systems'''.		*N.B. Please note that {{TAG\|LPEAD}} = .TRUE. '''is not supported for metallic systems'''.


	== Related tags and articles ==		== Related tags and articles ==
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	{{sc\|LPEAD\|Examples\|Examples that use this tag}}		{{sc\|LPEAD\|Examples\|Examples that use this tag}}

			== References ==
			<references>
			<ref name="nunes:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.63.155107 R. W. Nunes and X. Gonze, Phys. Rev. B 63, 155107 (2001).]</ref>
			<ref name="souza:prl:02">[http://link.aps.org/doi/10.1103/PhysRevLett.89.117602 I. Souza, J. Íñiguez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002).]</ref>
			</references>
			----
	----		----

	[[Category:INCAR tag]][[Category:Linear response]][[Category:Dielectric properties]][[Category:Berry phases]]		[[Category:INCAR tag]][[Category:Linear response]][[Category:Dielectric properties]][[Category:Berry phases]]

Hampel at 10:16, 22 January 2025

2025-01-22T10:16:17Z

← Older revision		Revision as of 10:16, 22 January 2025
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	{{TAGDEF\|LPEAD\|.TRUE. {{!}} .FALSE\|.FALSE.}}		{{TAGDEF\|LPEAD\|.TRUE. {{!}} .FALSE\|.FALSE.}}

	Description: for {{TAG\|LPEAD}}=.TRUE., the derivative of the cell-periodic part of the orbitals w.r.t. '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, is calculated using finite differences.		Description: for {{TAG\|LPEAD}}=.TRUE., the derivative of the cell-periodic part of the orbitals w.r.t. '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, is calculated using finite differences ("perturbation expansion after discretization" (PEAD)).
	----		----
	The derivative of the cell-periodic part of the orbitals w.r.t. '''k''', '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, may be written as:		The derivative of the cell-periodic part of the orbitals w.r.t. '''k''', '''k''', \|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;, may be written as:

Hampel at 10:10, 22 January 2025

2025-01-22T10:10:24Z

← Older revision		Revision as of 10:10, 22 January 2025
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	</math>		</math>

	Alternatively one may compute <math>\nabla_{\mathbf{k}} \tilde{u}_{n\mathbf{k}}</math> from finite differences:		Alternatively one may compute <math>\nabla_{\mathbf{k}} \tilde{u}_{n\mathbf{k}}</math> from finite differences ({{TAG\|LPEAD}}=.TRUE.):

	:<math>		:<math>

Karsai: /* Related tags and articles */

2022-07-19T07:59:05Z

Karsai: /* Related Tags and Sections */

2022-04-08T14:39:25Z

Related Tags and Sections

← Older revision		Revision as of 14:39, 8 April 2022
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	*N.B. Please note that {{TAG\|LPEAD}} = .TRUE. '''is not supported for metallic systems'''.		*N.B. Please note that {{TAG\|LPEAD}} = .TRUE. '''is not supported for metallic systems'''.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|IPEAD}},		{{TAG\|IPEAD}},
	{{TAG\|LEPSILON}},		{{TAG\|LEPSILON}},
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	----		----

	[[Category:INCAR]][[Category:Dielectric Properties]][[Category:Berry phases]]		[[Category:INCAR tag]][[Category:Dielectric Properties]][[Category:Berry phases]]

Karsai at 10:17, 19 April 2019

2019-04-19T10:17:57Z

← Older revision		Revision as of 10:17, 19 April 2019
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	{{sc\|LPEAD\|Examples\|Examples that use this tag}}		{{sc\|LPEAD\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Dielectric Properties]][[Category:Berry phases]]		[[Category:INCAR]][[Category:Dielectric Properties]][[Category:Berry phases]]

Karsai: /* Related Tags and Sections */

2019-03-08T13:57:31Z

Related Tags and Sections

← Older revision		Revision as of 13:57, 8 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Berry phases]]		[[Category:INCAR]][[Category:Dielectric Properties]][[Category:Berry phases]]

Kaltakm at 09:59, 17 December 2018

2018-12-17T09:59:04Z

← Older revision		Revision as of 09:59, 17 December 2018
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	These tags may be used in combination with {{TAG\|LOPTICS}}=.TRUE. and {{TAG\|LEPSILON}}=.TRUE..		These tags may be used in combination with {{TAG\|LOPTICS}}=.TRUE. and {{TAG\|LEPSILON}}=.TRUE..
			----
			*N.B. Please note that {{TAG\|LPEAD}} = .TRUE. '''is not supported for metallic systems'''.

	== Related Tags and Sections ==		== Related Tags and Sections ==

Karsai at 10:21, 20 March 2017

2017-03-20T10:21:14Z

← Older revision		Revision as of 10:21, 20 March 2017
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	[[Berry_phases_and_finite_electric_fields\|Berry phases and finite electric fields]]		[[Berry_phases_and_finite_electric_fields\|Berry phases and finite electric fields]]

	~~== Example Calculations using this Tag ==~~		{{sc\|LPEAD\|Examples\|Examples that use this tag}}
	{{~~TAG~~\|~~bandgap of Si in GW}}, {{TAG~~\|~~Dielectric properties of Si using BSE}}, {{TAG~~\|~~dielectric properties of Si}}, {{TAG\|dielectric properties of SiC}}, {{TAG\|Model BSE calculation on Si~~}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Berry phases]]		[[Category:INCAR]][[Category:Berry phases]]

Karsai at 15:03, 15 March 2017

2017-03-15T15:03:34Z

← Older revision		Revision as of 15:03, 15 March 2017
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	</math>		</math>

	Alternatively one may compute ~~\|∇<sub>'''k'''</sub>u<sub>n'''k'''</sub>&rang;~~ <math>\nabla_{k} \tilde{u}</math> from finite differences:		Alternatively one may compute <math>\nabla_{\mathbf{k}} \tilde{u}_{n\mathbf{k}}</math> from finite differences:

	:<math>		:<math>

← Older revision		Revision as of 07:59, 19 July 2022
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	----		----

	[[Category:INCAR tag]][[Category:Dielectric ~~Properties~~]][[Category:Berry phases]]		[[Category:INCAR tag]][[Category:Linear response]][[Category:Dielectric properties]][[Category:Berry phases]]