NELECT - Revision history

Csheldon: /* Related tags and articles */

2025-10-20T14:02:41Z

Csheldon: /* Related tags and articles */

2025-10-20T09:32:56Z

Csheldon at 09:32, 20 October 2025

2025-10-20T09:32:38Z

← Older revision		Revision as of 09:32, 20 October 2025
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	* [[Charged systems with density functional theory\| Charged systems with density functional theory]] to understand why computing energies of charged materials requires special care.		* [[Charged systems with density functional theory\| Charged systems with density functional theory]] to understand why computing energies of charged materials requires special care.
	-->		-->
			* [[Chemical potential]]

	{{sc\|NELECT\|Examples\|Examples that use this tag}}		{{sc\|NELECT\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electrostatics]]

Svijay: /* Related tags and articles */

2024-10-17T11:57:33Z

Svijay: /* Charged calculations */

2024-10-17T11:56:32Z

Charged calculations

← Older revision		Revision as of 11:56, 17 October 2024
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	For atoms or molecules surrounded by vacuum, ε takes on the vacuum value ε=1.		For atoms or molecules surrounded by vacuum, ε takes on the vacuum value ε=1.
	VASP can automatically correct this leading error, see {{TAG\|Electrostatic corrections}} for further information.		VASP can automatically correct this leading error, see {{TAG\|Electrostatic corrections}} for further information.

	<!-- Consult the following pages for information about how to deal with charged materials		<!-- Consult the following pages for information about how to deal with charged materials
	* [[Dipole corrections for defects and charged defects\| Dipole correction for defects and charged defects]] when dealing with bulk charged defects		* [[Dipole corrections for defects and charged defects\| Dipole correction for defects and charged defects]] when dealing with bulk charged defects
	* [[Charged systems with density functional theory\| Charged systems with density functional theory]] to understand why computing energies of charged materials requires special care.		* [[Charged systems with density functional theory\| Charged systems with density functional theory]] to understand why computing energies of charged materials requires special care.
	-->		-->

	It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows with the distance from the slab.		It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows with the distance from the slab.
	This non-convergence of the potential is a result of the interaction between the charged slab and the compensating background.		This non-convergence of the potential is a result of the interaction between the charged slab and the compensating background.

Svijay: /* Charged calculations */

2024-10-17T11:56:18Z

Charged calculations

← Older revision		Revision as of 11:56, 17 October 2024
Line 17:		Line 17:
	For atoms or molecules surrounded by vacuum, ε takes on the vacuum value ε=1.		For atoms or molecules surrounded by vacuum, ε takes on the vacuum value ε=1.
	VASP can automatically correct this leading error, see {{TAG\|Electrostatic corrections}} for further information.		VASP can automatically correct this leading error, see {{TAG\|Electrostatic corrections}} for further information.

			<!-- Consult the following pages for information about how to deal with charged materials
			* [[Dipole corrections for defects and charged defects\| Dipole correction for defects and charged defects]] when dealing with bulk charged defects
			* [[Charged systems with density functional theory\| Charged systems with density functional theory]] to understand why computing energies of charged materials requires special care.
			-->

	It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows with the distance from the slab.		It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows with the distance from the slab.

Svijay: /* Charged calculations */

2024-10-17T11:48:01Z

Charged calculations

← Older revision		Revision as of 11:48, 17 October 2024
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	the dielectric constant of the system.		the dielectric constant of the system.
	For atoms or molecules surrounded by vacuum, ε takes on the vacuum value ε=1.		For atoms or molecules surrounded by vacuum, ε takes on the vacuum value ε=1.
	VASP can automatically correct this leading error, see {{TAG\|~~Monopole Dipole and Quadrupole~~ corrections}} for further information.		VASP can automatically correct this leading error, see {{TAG\|Electrostatic corrections}} for further information.

	It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows with the distance from the slab.		It is important to emphasize that the total energy cannot be corrected for charged slabs, since a charged slab results in an electrostatic potential that grows with the distance from the slab.

Huebsch at 10:24, 17 October 2024

2024-10-17T10:24:29Z

← Older revision		Revision as of 10:24, 17 October 2024
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	{{sc\|NELECT\|Examples\|Examples that use this tag}}		{{sc\|NELECT\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:Electronic ~~minimization~~]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electrostatics]]

Svijay at 09:06, 20 October 2023

2023-10-20T09:06:31Z

← Older revision		Revision as of 09:06, 20 October 2023
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	----		----

	[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:~~Linear response]][[Category:Dielectric properties~~]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Electrostatics]]

Svijay at 11:47, 19 October 2023

2023-10-19T11:47:39Z

← Older revision		Revision as of 11:47, 19 October 2023
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	This non-convergence of the potential is a result of the interaction between the charged slab and the compensating background.		This non-convergence of the potential is a result of the interaction between the charged slab and the compensating background.
	A practical consequence of this non-convergence is that the total energy depends linearly on the width of the vacuum.		A practical consequence of this non-convergence is that the total energy depends linearly on the width of the vacuum.
	{{NB\|warning\| Presently, no simple ''a posteriori'' correction scheme is ~~known or~~ implemented in VASP for slab calculations. Total energies from charged slab calculations must be used with care. In certain cases, relative energies between two charged surface calculations may be useful''}}		{{NB\|warning\| Presently, no simple ''a posteriori'' correction scheme is implemented in VASP for slab calculations. Total energies from charged slab calculations must be used with care. In certain cases, relative energies between two charged surface calculations may be useful''}}

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

← Older revision		Revision as of 14:02, 20 October 2025
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	{{TAG\|LMONO}},		{{TAG\|LMONO}},
	{{TAG\|LDIPOL}},		{{TAG\|LDIPOL}},
	{{TAG\|EFIELD}},		{{TAG\|EFIELD}}
	~~[[Chemical potential]]~~
	<!--		<!--
	* [[Dipole corrections for defects and charged defects\| Dipole correction for defects and charged defects]] when dealing with bulk charged defects		* [[Dipole corrections for defects and charged defects\| Dipole correction for defects and charged defects]] when dealing with bulk charged defects

← Older revision		Revision as of 11:57, 17 October 2024
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	{{TAG\|LDIPOL}},		{{TAG\|LDIPOL}},
	{{TAG\|EFIELD}}		{{TAG\|EFIELD}}
			<!--
			* [[Dipole corrections for defects and charged defects\| Dipole correction for defects and charged defects]] when dealing with bulk charged defects
			* [[Charged systems with density functional theory\| Charged systems with density functional theory]] to understand why computing energies of charged materials requires special care.
			-->

	{{sc\|NELECT\|Examples\|Examples that use this tag}}		{{sc\|NELECT\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electrostatics]]