NGZF - Revision history

Huebsch: /* Related tags and articles */

2024-10-17T11:57:04Z

Ftran at 08:33, 17 October 2023

2023-10-17T08:33:58Z

← Older revision		Revision as of 08:33, 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\|NGZF}} is set in accordance with the requested "precision" mode ({{TAG\|PREC}}), {{TAG\|NGZ}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:		By default {{TAG\|NGZF}} is set in accordance with the requested "precision" mode {{TAG\|PREC}}, {{TAG\|NGZ}}, 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 08:30, 17 October 2023

2023-10-17T08:30:19Z

← Older revision		Revision as of 08:30, 17 October 2023
Line 30:		Line 30:
	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\|~~NGYF~~}} can be set to a specific value in the {{FILE\|INCAR}} file.		Alternatively, {{TAG\|NGZF}} can be set to a specific value in the {{FILE\|INCAR}} file.

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

Ftran at 08:30, 17 October 2023

2023-10-17T08:30:02Z

← Older revision		Revision as of 08:30, 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\|NGZF}} is set in accordance with the requested "precision"-mode ({{TAG\|PREC}}), {{TAG\|NGZ}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:		By default {{TAG\|NGZF}} is set in accordance with the requested "precision" mode ({{TAG\|PREC}}), {{TAG\|NGZ}}, 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 08:29, 17 October 2023

2023-10-17T08:29:51Z

← Older revision		Revision as of 08:29, 17 October 2023
Line 8:		Line 8:

	::{\| cellpadding="5" cellspacing="0" border="1"		::{\| cellpadding="5" cellspacing="0" border="1"
	\|{{TAG\|PREC}} \|\| {{TAG\|NGZ}} \|\| {{TAG\|NGZF}}		\|{{TAG\|PREC}} \|\|align="center"\| {{TAG\|NGZ}} \|\|align="center"\| {{TAG\|NGZF}}
	\|-		\|-
	\| Normal \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| 2×{{TAG\|NGZ}}		\| Normal \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 2×{{TAG\|NGZ}}
	\|-		\|-
	\| Single \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| {{TAG\|NGZ}}		\| Single (VASP.5) \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGZ}}
	\|-		\|-
	\| ~~Accurate~~ \|\| 2×G<~~sub~~>cut</~~sub~~> \|\| ~~2×~~{{TAG\|NGZ}}		\| Single (VASP.6) \|\|align="center"\| 2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGZ}}
	\|-		\|-
	\| ~~Low~~ \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| ~~3×G<sub>aug</sub>~~		\| SingleN (VASP.6) \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGZ}}
	\|-		\|-
	\| ~~Medium~~ \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| 4×~~G<sub>aug</sub>~~		\| Accurate \|\|align="center"\| 2×<math>G_{\rm cut}</math> \|\|align="center"\| 2×{{TAG\|NGZ}}
	\|-		\|-
	\| High \|\| 2×G<~~sub~~>cut</~~sub~~> \|\| 16/3×G<~~sub~~>aug</~~sub~~>		\| Low \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 3×<math>G_{\rm aug}</math>
			\|-
			\| Medium \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 4×<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
	:<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\|~~NGZF~~}} ~~may~~ be set to a specific value in the {{FILE\|INCAR}} file.		Alternatively, {{TAG\|NGYF}} can be set to a specific value in the {{FILE\|INCAR}} file.

	== Related tags and articles ==		== Related tags and articles ==
Line 36:		Line 40:
	{{TAG\|PREC}},		{{TAG\|PREC}},
	{{TAG\|ENCUT}},		{{TAG\|ENCUT}},
	{{TAG\|ENAUG~~}},~~		{{TAG\|ENAUG}}
	~~{{TAG\|ENMAX~~}}

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

Karsai: /* Related tags and articles */

2022-04-08T14:48:47Z

Huebsch at 15:00, 6 April 2022

2022-04-06T15:00:02Z

← Older revision		Revision as of 15:00, 6 April 2022
Line 1:		Line 1:
	{{TAGDEF\|NGZF\|[integer]\|set in accordance with {{TAG\|PREC}}, {{TAG\|NGZ}}, {{TAG\|ENCUT}} and {{TAG\|ENAUG}}}}		{{TAGDEF\|NGZF\|[integer]\|set in accordance with {{TAG\|PREC}}, {{TAG\|NGZ}}, {{TAG\|ENCUT}} and {{TAG\|ENAUG}}}}

	Description: {{TAG\|NGZF}} sets the number of grid points in the "fine" FFT-grid along the first lattice vector.		Description: {{TAG\|NGZF}} sets the number of grid points in the "fine" FFT grid along the first lattice vector.
	----		----
	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\|NGZF}} is set in accordance with the requested "precision"-mode ({{TAG\|PREC}}), {{TAG\|NGZ}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:		By default {{TAG\|NGZF}} is set in accordance with the requested "precision"-mode ({{TAG\|PREC}}), {{TAG\|NGZ}}, and the plane wave kinetic energy cutoffs {{TAG\|ENCUT}} and {{TAG\|ENAUG}}:
Line 26:		Line 26:
	with E<sub>cut</sub>={{TAG\|ENCUT}} and E<sub>aug</sub>={{TAG\|ENAUG}}.		with E<sub>cut</sub>={{TAG\|ENCUT}} and E<sub>aug</sub>={{TAG\|ENAUG}}.

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

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|NGX}},		{{TAG\|NGX}},
	{{TAG\|NGY}},		{{TAG\|NGY}},
Line 42:		Line 42:
	----		----

	[[Category:INCAR]][[Category:Electronic ~~Minimization]][[Category:Electronic Minimization Methods~~]]		[[Category:INCAR]][[Category:Electronic minimization]]

Karsai at 10:34, 19 April 2019

2019-04-19T10:34:17Z

← Older revision		Revision as of 10:34, 19 April 2019
Line 41:		Line 41:
	{{sc\|NGZF\|Examples\|Examples that use this tag}}		{{sc\|NGZF\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Electronic Minimization Methods]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Electronic Minimization Methods]]

Karsai at 11:15, 3 March 2019

2019-03-03T11:15:26Z

← Older revision		Revision as of 11:15, 3 March 2019
Line 43:		Line 43:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Electronic Minimization Methods]]

Karsai at 10:46, 20 March 2017

2017-03-20T10:46:08Z

← Older revision		Revision as of 10:46, 20 March 2017
Line 39:		Line 39:
	{{TAG\|ENMAX}}		{{TAG\|ENMAX}}

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

	[[Category:INCAR]]		[[Category:INCAR]]

← Older revision		Revision as of 11:57, 17 October 2024
Line 43:		Line 43:

	{{sc\|NGZF\|Examples\|Examples that use this tag}}		{{sc\|NGZF\|Examples\|Examples that use this tag}}
	~~----~~

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

← Older revision		Revision as of 08:29, 17 October 2023
Line 8:		Line 8:

	::{\| cellpadding="5" cellspacing="0" border="1"		::{\| cellpadding="5" cellspacing="0" border="1"
	\|{{TAG\|PREC}} \|\| {{TAG\|NGZ}} \|\| {{TAG\|NGZF}}		\|{{TAG\|PREC}} \|\|align="center"\| {{TAG\|NGZ}} \|\|align="center"\| {{TAG\|NGZF}}
	\|-		\|-
	\| Normal \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| 2×{{TAG\|NGZ}}		\| Normal \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 2×{{TAG\|NGZ}}
	\|-		\|-
	\| Single \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| {{TAG\|NGZ}}		\| Single (VASP.5) \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGZ}}
	\|-		\|-
	\| ~~Accurate~~ \|\| 2×G<~~sub~~>cut</~~sub~~> \|\| ~~2×~~{{TAG\|NGZ}}		\| Single (VASP.6) \|\|align="center"\| 2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGZ}}
	\|-		\|-
	\| ~~Low~~ \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| ~~3×G<sub>aug</sub>~~		\| SingleN (VASP.6) \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| {{TAG\|NGZ}}
	\|-		\|-
	\| ~~Medium~~ \|\| 3/2×G<~~sub~~>cut</~~sub~~> \|\| 4×~~G<sub>aug</sub>~~		\| Accurate \|\|align="center"\| 2×<math>G_{\rm cut}</math> \|\|align="center"\| 2×{{TAG\|NGZ}}
	\|-		\|-
	\| High \|\| 2×G<~~sub~~>cut</~~sub~~> \|\| 16/3×G<~~sub~~>aug</~~sub~~>		\| Low \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 3×<math>G_{\rm aug}</math>
			\|-
			\| Medium \|\|align="center"\| 3/2×<math>G_{\rm cut}</math> \|\|align="center"\| 4×<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
	:<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\|~~NGZF~~}} ~~may~~ be set to a specific value in the {{FILE\|INCAR}} file.		Alternatively, {{TAG\|NGYF}} can be set to a specific value in the {{FILE\|INCAR}} file.

	== Related tags and articles ==		== Related tags and articles ==
Line 36:		Line 40:
	{{TAG\|PREC}},		{{TAG\|PREC}},
	{{TAG\|ENCUT}},		{{TAG\|ENCUT}},
	{{TAG\|ENAUG~~}},~~		{{TAG\|ENAUG}}
	~~{{TAG\|ENMAX~~}}

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

← Older revision		Revision as of 14:48, 8 April 2022
Line 42:		Line 42:
	----		----

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