NGXF - Revision history

Huebsch at 11:56, 17 October 2024

2024-10-17T11:56:30Z

← Older revision		Revision as of 11:56, 17 October 2024
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	{{sc\|NGXF\|Examples\|Examples that use this tag}}		{{sc\|NGXF\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:Projector-augmented-wave method]]		[[Category:INCAR tag]][[Category:Projector-augmented-wave method]]

Huebsch at 11:56, 17 October 2024

2024-10-17T11:56:22Z

← Older revision		Revision as of 11:56, 17 October 2024
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	----		----

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

Ftran at 08:33, 17 October 2023

2023-10-17T08:33:51Z

← Older revision		Revision as of 08:33, 17 October 2023
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	On this "fine" FFT mesh the localized augmentation charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation, Hartree-potential and ionic potentials) are also calculated on this "fine" FFT-mesh.		On this "fine" FFT mesh the localized augmentation charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation, Hartree-potential and ionic potentials) are also calculated on this "fine" FFT-mesh.

	By default {{TAG\|NGXF}} is set in accordance with the requested "precision" mode ({{TAG\|PREC}}), {{TAG\|NGX}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:		By default {{TAG\|NGXF}} is set in accordance with the requested "precision" mode {{TAG\|PREC}}, {{TAG\|NGX}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:

	::{\| cellpadding="5" cellspacing="0" border="1"		::{\| cellpadding="5" cellspacing="0" border="1"

Ftran at 08:27, 17 October 2023

2023-10-17T08:27:14Z

← Older revision		Revision as of 08:27, 17 October 2023
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	with <math>E_{\rm cut}</math>={{TAG\|ENCUT}} and <math>E_{\rm aug}</math>={{TAG\|ENAUG}}.		with <math>E_{\rm cut}</math>={{TAG\|ENCUT}} and <math>E_{\rm aug}</math>={{TAG\|ENAUG}}.

	Alternatively, {{TAG\|NGXF}} can be set to a specific value in the {{FILE\|INCAR}} file.		Alternatively, {{TAG\|NGXF}} can be set to a specific value in the {{FILE\|INCAR}} file.

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

Ftran at 08:25, 17 October 2023

2023-10-17T08:25:12Z

← Older revision		Revision as of 08:25, 17 October 2023
Line 5:		Line 5:
	On this "fine" FFT mesh the localized augmentation charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation, Hartree-potential and ionic potentials) are also calculated on this "fine" FFT-mesh.		On this "fine" FFT mesh the localized augmentation charges are represented if ultrasoft pseudopotentials (USPPs) or the PAW method are used. In case USPPs are used, the local potentials (exchange-correlation, Hartree-potential and ionic potentials) are also calculated on this "fine" FFT-mesh.

	By default {{TAG\|NGXF}} is set in accordance with the requested "precision"-mode ({{TAG\|PREC}}), {{TAG\|NGX}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:		By default {{TAG\|NGXF}} is set in accordance with the requested "precision" mode ({{TAG\|PREC}}), {{TAG\|NGX}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:

	::{\| cellpadding="5" cellspacing="0" border="1"		::{\| cellpadding="5" cellspacing="0" border="1"

Ftran at 08:20, 17 October 2023

2023-10-17T08:20:07Z

← Older revision		Revision as of 08:20, 17 October 2023
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	{{TAG\|PREC}},		{{TAG\|PREC}},
	{{TAG\|ENCUT}},		{{TAG\|ENCUT}},
	{{TAG\|ENAUG~~}},~~		{{TAG\|ENAUG}}
	~~{{TAG\|ENMAX~~}}

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

Ftran at 08:19, 17 October 2023

2023-10-17T08:19:33Z

← Older revision		Revision as of 08:19, 17 October 2023
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	with <math>E_{\rm cut}</math>={{TAG\|ENCUT}} and <math>E_{\rm aug}</math>={{TAG\|ENAUG}}.		with <math>E_{\rm cut}</math>={{TAG\|ENCUT}} and <math>E_{\rm aug}</math>={{TAG\|ENAUG}}.

	Alternatively {{TAG\|NGXF}} can be set to a specific value in the {{FILE\|INCAR}} file.		Alternatively, {{TAG\|NGXF}} can be set to a specific value in the {{FILE\|INCAR}} file.

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

Ftran at 08:19, 17 October 2023

2023-10-17T08:19:22Z

← Older revision		Revision as of 08:19, 17 October 2023
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	where		where
	:<math>E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2 \qquad E_{\rm aug}=\frac{\hbar^2}{2m_e}G_{\rm aug}^2</math>		:<math>E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2 \qquad E_{\rm aug}=\frac{\hbar^2}{2m_e}G_{\rm aug}^2</math>
	with E<~~sub~~>cut</~~sub~~>={{TAG\|ENCUT}} and E<~~sub~~>aug</~~sub~~>={{TAG\|ENAUG}}.		with <math>E_{\rm cut}</math>={{TAG\|ENCUT}} and <math>E_{\rm aug}</math>={{TAG\|ENAUG}}.

	Alternatively {{TAG\|NGXF}} ~~may~~ be set to a specific value in the {{FILE\|INCAR}} file.		Alternatively {{TAG\|NGXF}} can be set to a specific value in the {{FILE\|INCAR}} file.

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

Ftran at 08:17, 17 October 2023

2023-10-17T08:17:26Z

← Older revision		Revision as of 08:17, 17 October 2023
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	::{\| cellpadding="5" cellspacing="0" border="1"		::{\| cellpadding="5" cellspacing="0" border="1"
	\|{{TAG\|PREC}} \|\| {{TAG\|NGX}} \|\| {{TAG\|NGXF}}		\|{{TAG\|PREC}} \|\|align="center"\| {{TAG\|NGX}} \|\|align="center"\| {{TAG\|NGXF}}
	\|-		\|-
	\| Normal \|\| 3/2×<math>G_{\rm cut}</math> \|\| 2×{{TAG\|NGX}}		\| Normal \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 2×{{TAG\|NGX}}
	\|-		\|-
	\| Single (VASP.5) \|\| 3/2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}		\| Single (VASP.5) \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGX}}
	\|-		\|-
	\| Single (VASP.6) \|\| 2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}		\| Single (VASP.6) \|\|align="center"\| 2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGX}}
	\|-		\|-
	\| SingleN (VASP.6) \|\| 3/2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}		\| SingleN (VASP.6) \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGX}}
	\|-		\|-
	\| Accurate \|\| 2×<math>G_{\rm cut}</math> \|\| 2×{{TAG\|NGX}}		\| Accurate \|\|align="center"\| 2×<math>G_{\rm cut}</math> \|\|align="center"\| 2×{{TAG\|NGX}}
	\|-		\|-
	\| Low \|\| 3/2×<math>G_{\rm cut}</math> \|\| 3×<math>G_{\rm aug}</math>		\| Low \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 3×<math>G_{\rm aug}</math>
	\|-		\|-
	\| Medium \|\| 3/2×<math>G_{\rm cut}</math> \|\| 4×<math>G_{\rm aug}</math>		\| Medium \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 4×<math>G_{\rm aug}</math>
	\|-		\|-
	\| High \|\| 2×<math>G_{\rm cut}</math> \|\| 16/3×<math>G_{\rm aug}</math>		\| High \|\|align="center"\| 2×<math>G_{\rm cut}</math> \|\|align="center"\| 16/3×<math>G_{\rm aug}</math>
	\|}		\|}
	where		where

Ftran at 08:09, 17 October 2023

2023-10-17T08:09:07Z

← Older revision		Revision as of 08:09, 17 October 2023
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	\| Single (VASP.5) \|\| 3/2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}		\| Single (VASP.5) \|\| 3/2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}
	\|-		\|-
	\| Single (VASP.6) \|\| 3/2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}		\| Single (VASP.6) \|\| 2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}
	\|-		\|-
	\| SingleN (VASP.6) \|\| 3/2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}		\| SingleN (VASP.6) \|\| 3/2×<math>G_{\rm cut}</math> \|\| {{TAG\|NGX}}

← Older revision		Revision as of 08:20, 17 October 2023
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	{{TAG\|PREC}},		{{TAG\|PREC}},
	{{TAG\|ENCUT}},		{{TAG\|ENCUT}},
	{{TAG\|ENAUG~~}},~~		{{TAG\|ENAUG}}
	~~{{TAG\|ENMAX~~}}

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