LCALCEPS - Revision history

Csheldon: Incorrect Born effective charge tensor indices

2024-07-31T11:31:09Z

Incorrect Born effective charge tensor indices

← Older revision		Revision as of 11:31, 31 July 2024
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	:<math>		:<math>
	Z^*_{ij}=\frac{\Omega}{e}\frac{\partial P_i}{\partial u_j}		Z^*_{ij}=\frac{\Omega}{e}\frac{\partial P_i}{\partial u_j}
	=\frac{1}{e}\frac{\partial ~~F_i~~}{\partial \mathcal{E}_j},		=\frac{1}{e}\frac{\partial F_j}{\partial \mathcal{E}_i},
	\qquad		\qquad
	{i,j=x,y,z}		{i,j=x,y,z}

Huebsch at 09:19, 24 October 2023

2023-10-24T09:19:14Z

← Older revision		Revision as of 09:19, 24 October 2023
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	from the [[Berry_phases_and_finite_electric_fields#Self-consistent_response_to_finite_electric_fields\|self-consistent response to a finite electric field]] <span style="font-size:16pt">''ε''</span>.		from the [[Berry_phases_and_finite_electric_fields#Self-consistent_response_to_finite_electric_fields\|self-consistent response to a finite electric field]] <span style="font-size:16pt">''ε''</span>.
	In this case, the "response" of the system is the change in the polarization '''P''', the Hellmann-Feynman forces '''F''', and the stress tensor σ.		In this case, the "response" of the system is the change in the polarization '''P''', the Hellmann-Feynman forces '''F''', and the stress tensor σ. Mind the [[ISIF\|definition/sign convention of the stress tensor]].

	If this is combined with {{TAG\|IBRION}}=6, the contribution from the ionic relaxations to the piezoelectric and dielectric tensors are calculated as well.		If this is combined with {{TAG\|IBRION}}=6, the contribution from the ionic relaxations to the piezoelectric and dielectric tensors are calculated as well.

Karsai: /* Related tags and articles */

2022-07-19T07:51:54Z

Karsai at 14:27, 8 April 2022

2022-04-08T14:27:29Z

← Older revision		Revision as of 14:27, 8 April 2022
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	'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older. The bug is fixed with [http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz patch.5.4.4.16052018.gz].		'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older. The bug is fixed with [http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz patch.5.4.4.16052018.gz].

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

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

Ftran at 11:39, 8 April 2022

2022-04-08T11:39:38Z

← Older revision		Revision as of 11:39, 8 April 2022
Line 71:		Line 71:

	----		----
	'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like [[:Category:~~Hybrids~~\|hybrid functionals]], density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.		'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like [[:Category:Hybrid_functionals\|hybrid functionals]], density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.

	'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older. The bug is fixed with [http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz patch.5.4.4.16052018.gz].		'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older. The bug is fixed with [http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz patch.5.4.4.16052018.gz].

Ftran at 09:16, 6 April 2022

2022-04-06T09:16:10Z

← Older revision		Revision as of 09:16, 6 April 2022
Line 71:		Line 71:

	----		----
	'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like hybrid functionals, density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.		'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like [[:Category:Hybrids\|hybrid functionals]], density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.

	'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older. The bug is fixed with [http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz patch.5.4.4.16052018.gz].		'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older. The bug is fixed with [http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz patch.5.4.4.16052018.gz].

Kaltakm at 13:50, 2 July 2019

2019-07-02T13:50:08Z

← Older revision		Revision as of 13:50, 2 July 2019
Line 73:		Line 73:
	'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like hybrid functionals, density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.		'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like hybrid functionals, density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.

	'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older.		'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older. The bug is fixed with [http://cms.mpi.univie.ac.at/patches/patch.5.4.4.16052018.gz patch.5.4.4.16052018.gz].

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

Karsai: /* Related Tags and Sections */

2019-03-08T13:56:51Z

Related Tags and Sections

← Older revision		Revision as of 13:56, 8 March 2019
Line 92:		Line 92:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 13:54, 8 March 2019

2019-03-08T13:54:36Z

← Older revision		Revision as of 13:54, 8 March 2019
Line 92:		Line 92:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Kaltakm at 15:35, 22 November 2018

2018-11-22T15:35:44Z

← Older revision		Revision as of 15:35, 22 November 2018
Line 72:		Line 72:
	----		----
	'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like hybrid functionals, density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.		'''Note''': For standard DFT functionals, ε<sub>∞</sub>, ''Z''<sup>*</sup>, and ''e''<sup>(0)</sup> may be more easily calculated from density functional perturbation theory (see {{TAG\|LEPSILON}}=.TRUE.). For functionals that depend not only on the density but also explicitly on the orbitals, like hybrid functionals, density functional perturbation theory is presently not implemented and {{TAG\|LEPSILON}}=.TRUE. is not applicable.

			'''Note''': The piezoelectric tensor has the wrong sign in Vasp 5.4.4 and older.

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

← Older revision		Revision as of 07:51, 19 July 2022
Line 91:		Line 91:
	----		----

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