LCALCPOL - Revision history

Karsai: /* Related tags and articles */

2022-07-19T07:58:37Z

2022-04-08T14:27:44Z

Related Tags and Sections

← Older revision		Revision as of 14:27, 8 April 2022
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	direction in the integration over the reciprocal space unit cell is set in {{TAG\|IGPAR}}.		direction in the integration over the reciprocal space unit cell is set in {{TAG\|IGPAR}}.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|LCALCEPS}},		{{TAG\|LCALCEPS}},
	{{TAG\|EFIELD_PEAD}},		{{TAG\|EFIELD_PEAD}},
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	{{sc\|LCALCPOL\|Examples\|Examples that use this tag}}		{{sc\|LCALCPOL\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

2020-08-25T13:14:06Z

← Older revision		Revision as of 13:14, 25 August 2020
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	Total electronic dipole moment: p[elc]=( 0.00000 0.00000 0.00000 ) electrons Angst		Total electronic dipole moment: p[elc]=( 0.00000 0.00000 0.00000 ) electrons Angst
			Here the units "electrons Angst" denote <math>e\AA=-1.602 10^{-19}C\AA</math>.

	To calculate the change in the electronic polarization of NaF due to the displacement of the fluorine sublattice we repeat the previous calculation with the following {{FILE\|POSCAR}} file:		To calculate the change in the electronic polarization of NaF due to the displacement of the fluorine sublattice we repeat the previous calculation with the following {{FILE\|POSCAR}} file:

2019-03-08T13:55:16Z

← Older revision		Revision as of 13:55, 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]]

2018-08-06T13:32:49Z

2017-03-20T10:08:50Z

Related Tags and Sections

← Older revision		Revision as of 10:08, 20 March 2017
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	{{TAG\|DIPOL}},		{{TAG\|DIPOL}},
	[[Berry_phases_and_finite_electric_fields\|Berry phases and finite electric fields]]		[[Berry_phases_and_finite_electric_fields\|Berry phases and finite electric fields]]

			{{sc\|LCALCPOL\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

2017-01-16T10:04:59Z

← Older revision		Revision as of 10:04, 16 January 2017
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	<math>Z^*=0.0449/0.045102=-0.995\|e\|\;</math>.		<math>Z^*=0.0449/0.045102=-0.995\|e\|\;</math>.

			The socalled parallel or <math>\bold{G}_{\parallel}</math>
			direction in the integration over the reciprocal space unit cell is set in {{TAG\|IGPAR}}.

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

2011-03-21T10:08:44Z

← Older revision		Revision as of 10:08, 21 March 2011
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	For {{TAG\|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, i=1,2,3, (i.e. Σ<sub>i</sub> '''P'''·'''G'''<sub>i</sub>) in a single run (unlike {{TAG\|LBERRY}}=.TRUE.).		For {{TAG\|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, i=1,2,3, (i.e. Σ<sub>i</sub> '''P'''·'''G'''<sub>i</sub>) in a single run (unlike {{TAG\|LBERRY}}=.TRUE.).

	An example: ~~'''~~The fluorine displacement dipole (Born effective charge) in NaF~~'''.~~		=== An example: The fluorine displacement dipole (Born effective charge) in NaF ===

	*With {{FILE\|INCAR}} file:		*With {{FILE\|INCAR}} file:

2011-03-20T17:11:26Z

← Older revision		Revision as of 17:11, 20 March 2011
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	<math>\Delta\mathrm{p[tot]}=0.36061-0.31571=0.0449\hat{z}\;e\AA</math>		<math>\Delta\mathrm{p[tot]}=0.36061-0.31571=0.0449\hat{z}\;e\AA</math>

	and considering that the F-sublattice was displaced by 0.045102 Å these calculations yield a Born effective charge for fluorine of ~~''Z''~~<~~sup~~>*~~</sup>~~=0.0449/0.045102=~~−~~0.995\|''e''\|.		and considering that the F-sublattice was displaced by 0.045102 Å these calculations yield a Born effective charge for fluorine of

			<math>Z^*=0.0449/0.045102=-0.995\|e\|\;</math>.

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

2011-03-20T16:58:20Z

← Older revision		Revision as of 16:58, 20 March 2011
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	----		----
	For {{TAG\|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, i=1,2,3, (i.e. Σ<sub>i</sub> '''P'''·'''G'''<sub>i</sub>) in a single run (unlike {{TAG\|LBERRY}}=.TRUE.).		For {{TAG\|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, i=1,2,3, (i.e. Σ<sub>i</sub> '''P'''·'''G'''<sub>i</sub>) in a single run (unlike {{TAG\|LBERRY}}=.TRUE.).
	~~----~~
	An example: '''The fluorine displacement dipole (Born effective charge) in NaF'''.		An example: '''The fluorine displacement dipole (Born effective charge) in NaF'''.

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	<math>\Delta\mathrm{p[tot]}=0.36061-0.31571=0.0449\hat{z}\;e\AA</math>		<math>\Delta\mathrm{p[tot]}=0.36061-0.31571=0.0449\hat{z}\;e\AA</math>

	and considering that the F-sublattice was displaced by 0.045102 Å these calculations yield a Born effective charge for fluorine of ''Z''<sup>*</sup>=0.0449/0.045102=−0.995 \|''e''\|.		and considering that the F-sublattice was displaced by 0.045102 Å these calculations yield a Born effective charge for fluorine of ''Z''<sup>*</sup>=0.0449/0.045102=−0.995\|''e''\|.

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

← Older revision		Revision as of 07:58, 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]]