LAECHG - Revision history

Huebsch at 14:56, 17 October 2024

2024-10-17T14:56:12Z

← Older revision		Revision as of 14:56, 17 October 2024
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	----		----

	[[Category:INCAR tag]][[Category:~~Electronic minimization~~]][[Category: Charge density]]		[[Category:INCAR tag]][[Category:Projector-augmented-wave method]][[Category: Charge density]]

Ftran at 12:47, 18 May 2022

2022-05-18T12:47:35Z

← Older revision		Revision as of 12:47, 18 May 2022
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	</math>		</math>

	Normally one does not attempt to reconstruct ''all-electron'' densities explicitly since the second term on the right-hand side varies rapidly near the nuclei and is too costly to expand in-plane waves (see the bit about [[~~PAW method#The compensation or augmentation density~~\|augmentation and compensation charges]]). For {{TAG\|LAECHG}}=.TRUE., however, this reconstruction is exactly the thing that is done.		Normally one does not attempt to reconstruct ''all-electron'' densities explicitly since the second term on the right-hand side varies rapidly near the nuclei and is too costly to expand in-plane waves (see the bit about [[Projector-augmented-wave_formalism\|augmentation and compensation charges]]). For {{TAG\|LAECHG}}=.TRUE., however, this reconstruction is exactly the thing that is done.

	== Related tags and articles ==		== Related tags and articles ==

Ftran at 12:46, 18 May 2022

2022-05-18T12:46:11Z

← Older revision		Revision as of 12:46, 18 May 2022
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	The first two of these files are written at the start of the run, whereas the last is written at the end after self-consistency has been reached.		The first two of these files are written at the start of the run, whereas the last is written at the end after self-consistency has been reached.

	'''N.B.:''' In the language of the [[PAW method]] an "all-electron" density does '''not''' refer to the ''density of all electrons'', instead it denotes a density that includes all the nodal features near the nucleus associated with the ''true'' (as opposed to the ''pseudized'') one-electron orbitals.		'''N.B.:''' In the language of the [[Projector-augmented-wave_formalism\|PAW method]] an "all-electron" density does '''not''' refer to the ''density of all electrons'', instead it denotes a density that includes all the nodal features near the nucleus associated with the ''true'' (as opposed to the ''pseudized'') one-electron orbitals.
	Within the PAW method, the ''all-electron'' density arising from the one-electron pseudo orbitals <math>\{ \widetilde{\psi}_{n\mathbf{k}} \}</math> is given by:		Within the PAW method, the ''all-electron'' density arising from the one-electron pseudo orbitals <math>\{ \widetilde{\psi}_{n\mathbf{k}} \}</math> is given by:
	:<math>		:<math>

Karsai: /* Related tags and articles */

2022-04-08T14:26:00Z

Huebsch at 13:30, 6 April 2022

2022-04-06T13:30:13Z

← Older revision		Revision as of 13:30, 6 April 2022
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	{{TAGDEF\|LAECHG\|.TRUE. {{!}} .FALSE. \|.FALSE.}}		{{TAGDEF\|LAECHG\|.TRUE. {{!}} .FALSE. \|.FALSE.}}

	Description: when {{TAG\|LAECHG}}=.TRUE. the ''all-electron'' charge density will be reconstructed explicitly and written ~~out~~ to ~~file~~.		Description: when {{TAG\|LAECHG}}=.TRUE. the ''all-electron'' charge density will be reconstructed explicitly and written to files.
	----		----
	If {{TAG\|LAECHG}}=.TRUE. is set VASP will reconstruct the ''all-electron'' charge density on the so-called "fine" FFT-grid.		If {{TAG\|LAECHG}}=.TRUE. is set VASP will reconstruct the ''all-electron'' charge density on the so-called "fine" FFT-grid.
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	</math>		</math>

	Normally one does not attempt to reconstruct ''all-electron'' densities explicitly since the second term on the right hand side varies rapidly near the nuclei and is too costly to expand in plane waves (see the bit about [[PAW method#The compensation or augmentation density\|augmentation and compensation charges]]). For {{TAG\|LAECHG}}=.TRUE., however, this reconstruction is exactly the thing that is done.		Normally one does not attempt to reconstruct ''all-electron'' densities explicitly since the second term on the right-hand side varies rapidly near the nuclei and is too costly to expand in-plane waves (see the bit about [[PAW method#The compensation or augmentation density\|augmentation and compensation charges]]). For {{TAG\|LAECHG}}=.TRUE., however, this reconstruction is exactly the thing that is done.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{FILE\|AECCAR0}}, {{FILE\|AECCAR1}}, {{FILE\|AECCAR2}}		{{FILE\|AECCAR0}}, {{FILE\|AECCAR1}}, {{FILE\|AECCAR2}}

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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Electronic ~~Minimization~~]][[Category: Charge ~~Density~~]]		[[Category:INCAR]][[Category:Electronic minimization]][[Category: Charge density]]

Karsai at 11:00, 7 March 2019

2019-03-07T11:00:52Z

← Older revision		Revision as of 11:00, 7 March 2019
Line 43:		Line 43:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category: Charge Density]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category: Charge Density]]

Karsai at 17:51, 26 February 2019

2019-02-26T17:51:04Z

← Older revision		Revision as of 17:51, 26 February 2019
Line 43:		Line 43:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]][[Category: Charge Density]]

Vaspmaster at 16:24, 27 August 2018

2018-08-27T16:24:19Z

← Older revision		Revision as of 16:24, 27 August 2018
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	'''N.B.:''' In the language of the [[PAW method]] an "all-electron" density does '''not''' refer to the ''density of all electrons'', instead it denotes a density that includes all the nodal features near the nucleus associated with the ''true'' (as opposed to the ''pseudized'') one-electron orbitals.		'''N.B.:''' In the language of the [[PAW method]] an "all-electron" density does '''not''' refer to the ''density of all electrons'', instead it denotes a density that includes all the nodal features near the nucleus associated with the ''true'' (as opposed to the ''pseudized'') one-electron orbitals.
	Within the PAW method, the ''all-electron'' density arising from a one-electron pseudo ~~orbital~~ <math>\widetilde{\psi}_{n\mathbf{k}}</math> is given by:		Within the PAW method, the ''all-electron'' density arising from the one-electron pseudo orbitals <math>\{ \widetilde{\psi}_{n\mathbf{k}} \}</math> is given by:
	:<math>		:<math>
	n(\mathbf{r})= \langle \widetilde{\psi}_{n\mathbf{k}}\| \mathbf{r}\rangle\langle \mathbf{r}		n(\mathbf{r})=
	\| \widetilde{\psi}_{n\mathbf{k}} \rangle + \sum_{\alpha, \beta}		\sum_{n{\mathbf{k}}} f_{n{\mathbf{k}}}
			\langle \widetilde{\psi}_{n\mathbf{k}}\| \mathbf{r}\rangle\langle \mathbf{r}\| \widetilde{\psi}_{n\mathbf{k}} \rangle +
			\sum_{\alpha, \beta}
	(		(
	\phi^\ast_\alpha(\mathbf{r})		\phi^\ast_\alpha(\mathbf{r})
	\phi_\beta (\mathbf{r})		\phi_\beta (\mathbf{r})
	-		-
	\widetilde{\phi}^\ast_\alpha(\mathbf{r})		\widetilde{\phi}^\ast_\alpha(\mathbf{r})
	\widetilde{\phi}_\beta (\mathbf{r})		\widetilde{\phi}_\beta (\mathbf{r})
	)		)
	\langle\widetilde{\psi}_{n\mathbf{k}}\|\widetilde{p}_\alpha\rangle		\sum_{n{\mathbf{k}}} f_{n{\mathbf{k}}}
	\langle\widetilde{p}_\beta\| \widetilde{\psi}_{n\mathbf{k}}\rangle		\langle\widetilde{\psi}_{n\mathbf{k}}\|\widetilde{p}_\alpha\rangle
			\langle\widetilde{p}_\beta\| \widetilde{\psi}_{n\mathbf{k}}\rangle
	</math>		</math>

Vaspmaster at 04:28, 22 August 2018

2018-08-22T04:28:07Z

← Older revision		Revision as of 04:28, 22 August 2018
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	These are written to the files {{FILE\|AECCAR0}}, {{FILE\|AECCAR1}}, and {{FILE\|AECCAR2}}, respectively.		These are written to the files {{FILE\|AECCAR0}}, {{FILE\|AECCAR1}}, and {{FILE\|AECCAR2}}, respectively.
			The first two of these files are written at the start of the run, whereas the last is written at the end after self-consistency has been reached.

	'''N.B.:''' In the language of the [[PAW method]] an "all-electron" density does '''not''' refer to the ''density of all electrons'', instead it denotes a density that includes all the nodal features near the nucleus associated with the ''true'' (as opposed to the ''pseudized'') one-electron orbitals.		'''N.B.:''' In the language of the [[PAW method]] an "all-electron" density does '''not''' refer to the ''density of all electrons'', instead it denotes a density that includes all the nodal features near the nucleus associated with the ''true'' (as opposed to the ''pseudized'') one-electron orbitals.

Vaspmaster at 04:26, 22 August 2018

2018-08-22T04:26:22Z

← Older revision		Revision as of 04:26, 22 August 2018
Line 9:		Line 9:

	# the core density.		# the core density.
	# the proto-atomic valence density (overlapping atomic densities).		# the proto-atomic valence density (overlapping atomic charge densities).
	# the self-consistent valence density.		# the self-consistent valence density.

← Older revision		Revision as of 14:26, 8 April 2022
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	{{sc\|LAECHG\|Examples\|Examples that use this tag}}		{{sc\|LAECHG\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Electronic minimization]][[Category: Charge density]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category: Charge density]]