KERNEL TRUNCATION/IDIMENSIONALITY - Revision history

Huebsch at 11:03, 17 March 2026

2026-03-17T11:03:08Z

← Older revision		Revision as of 11:03, 17 March 2026
Line 8:		Line 8:
	These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).		These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).
	{{NB\|mind\|		{{NB\|mind\|
	*If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags~~, i.e.~~ {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY~~}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE~~}} will be ignored.		*If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags including {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} will be ignored.
	*~~This tag is only available~~ as of VASP.6.5.0.}}		*Available as of VASP.6.5.0.}}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==
	Consider using the option when computing energies and forces of atoms and molecules.		Consider using the option when computing energies and forces of atoms and molecules.
	Recommended {{FILE\|INCAR}} tags to be used with option are		Recommended {{FILE\|INCAR}} tags to be used with option are
	KERNEL_TRUNCATION {		{{TAGBL\|KERNEL_TRUNCATION/LTRUNCATE}} = T
	LTRUNCATE = T		{{TAGBL\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0
	IDIMENSIONALITY = 0		{{TAGBL\|KERNEL_TRUNCATION/LCOARSEN}} = T
	LCOARSEN = T
	}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2 ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2 ==
	Use this option when computing the energies and forces of 2D and quasi-2D systems, such as 2D materials and surfaces. We suggest setting the following {{FILE\|INCAR}} tags for a surface that is oriented along the z-axis		Use this option when computing the energies and forces of 2D and quasi-2D systems, such as 2D materials and surfaces. We suggest setting the following {{FILE\|INCAR}} tags for a surface that is oriented along the z-axis
	KERNEL_TRUNCATION {		{{TAGBL\|KERNEL_TRUNCATION/LTRUNCATE}} = T
	LTRUNCATE = T		{{TAGBL\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2
	IDIMENSIONALITY = 2		{{TAGBL\|KERNEL_TRUNCATION/LCOARSEN}} = T
	LCOARSEN = T		{{TAGBL\|KERNEL_TRUNCATION/ISURFACE}} = 3
	ISURFACE = 3
	}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 3 (default) ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 3 (default) ==

Huebsch at 10:46, 17 March 2026

2026-03-17T10:46:33Z

← Older revision		Revision as of 10:46, 17 March 2026
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	{{TAGDEF\|KERNEL_TRUNCATION/IDIMENSIONALITY\| 0 {{!}} 2 {{!}} 3 \| 3}}		{{TAGDEF\|KERNEL_TRUNCATION/IDIMENSIONALITY\| 0 {{!}} 2 {{!}} 3 \| 3}}
	{{DISPLAYTITLE:KERNEL_TRUNCATION/IDIMENSIONALITY}}		{{DISPLAYTITLE:KERNEL_TRUNCATION/IDIMENSIONALITY}}

	Description: Specifies the boundary condition used to compute the hartree and ionic potential.		Description: Specifies the boundary condition used to compute the hartree and ionic potential.

	----		----

Huebsch at 10:45, 17 March 2026

2026-03-17T10:45:50Z

← Older revision		Revision as of 10:45, 17 March 2026
Line 1:		Line 1:
	{{TAGDEF\|KERNEL_TRUNCATION/IDIMENSIONALITY\| 0 {{!}} 2 {{!}} 3 \| 3}}		{{TAGDEF\|KERNEL_TRUNCATION/IDIMENSIONALITY\| 0 {{!}} 2 {{!}} 3 \| 3}}
			{{DISPLAYTITLE:KERNEL_TRUNCATION/IDIMENSIONALITY}}

	Description: ~~{{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} specifies~~ the boundary condition used to compute the hartree and ionic potential.		Description: Specifies the boundary condition used to compute the hartree and ionic potential.

	----		----

	If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} = T, {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} determines the boundary condition that is used to compute the local potential.		If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} = T, {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} determines the boundary condition that is used to compute the local potential.
	~~The default value of 3 implies that the system is periodic in all dimensions, i.e. there is no influence of kernel truncation on the resulting energies and forces.~~
	Setting {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite\|vijay:prb:2025}}{{cite\|rozzi:prb:2006}}{{cite\|sohier:prb:2017}}		Setting {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite\|vijay:prb:2025}}{{cite\|rozzi:prb:2006}}{{cite\|sohier:prb:2017}}
	These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).		These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).
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	ISURFACE = 3		ISURFACE = 3
	}		}

			== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 3 (default) ==

			The system is periodic in all dimensions, i.e. there is no influence of the Coulomb-kernel truncation on the resulting energies and forces.

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

	[[Category:INCAR tag]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Electrostatics]][[Category:2D materials]]

Ftran at 09:02, 26 November 2025

2025-11-26T09:02:43Z

← Older revision		Revision as of 09:02, 26 November 2025
Line 9:		Line 9:
	Setting {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite\|vijay:prb:2025}}{{cite\|rozzi:prb:2006}}{{cite\|sohier:prb:2017}}		Setting {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite\|vijay:prb:2025}}{{cite\|rozzi:prb:2006}}{{cite\|sohier:prb:2017}}
	These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).		These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).
	{{NB\|mind\|IF {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags, i.e. {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE}} will be ignored.}}		{{NB\|mind\|
			*If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags, i.e. {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE}} will be ignored.
			*This tag is only available as of VASP.6.5.0.}}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==

Ftran at 08:46, 26 November 2025

2025-11-26T08:46:34Z

← Older revision		Revision as of 08:46, 26 November 2025
Line 7:		Line 7:
	If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} = T, {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} determines the boundary condition that is used to compute the local potential.		If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} = T, {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} determines the boundary condition that is used to compute the local potential.
	The default value of 3 implies that the system is periodic in all dimensions, i.e. there is no influence of kernel truncation on the resulting energies and forces.		The default value of 3 implies that the system is periodic in all dimensions, i.e. there is no influence of kernel truncation on the resulting energies and forces.
	Setting {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite\|vijay:~~arxiv~~:~~2024~~}}{{cite\|rozzi:prb:2006}}{{cite\|sohier:prb:2017}}		Setting {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite\|vijay:prb:2025}}{{cite\|rozzi:prb:2006}}{{cite\|sohier:prb:2017}}
	These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).		These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).
	{{NB\|mind\|IF {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags, i.e. {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE}} will be ignored.}}		{{NB\|mind\|IF {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags, i.e. {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE}} will be ignored.}}

Miranda.henrique: /* Related tags and articles */

2025-10-14T08:20:13Z

Schlipf at 07:25, 16 June 2025

2025-06-16T07:25:21Z

← Older revision		Revision as of 07:25, 16 June 2025
Line 36:		Line 36:
	== References ==		== References ==

	[[Category:INCAR tag]]		[[Category:INCAR tag]][[Category:Electrostatics]]

Svijay: /* {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2 */

2025-01-12T12:50:42Z

{{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2

← Older revision		Revision as of 12:50, 12 January 2025
Line 24:		Line 24:
	KERNEL_TRUNCATION {		KERNEL_TRUNCATION {
	LTRUNCATE = T		LTRUNCATE = T
	~~IDIMENIONALITY~~ = 2		IDIMENSIONALITY = 2
	LCOARSEN = T		LCOARSEN = T
	ISURFACE = 3		ISURFACE = 3

Svijay: /* {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 */

2025-01-12T12:50:34Z

{{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0

← Older revision		Revision as of 12:50, 12 January 2025
Line 16:		Line 16:
	KERNEL_TRUNCATION {		KERNEL_TRUNCATION {
	LTRUNCATE = T		LTRUNCATE = T
	~~IDIMENIONALITY~~ = 0		IDIMENSIONALITY = 0
	LCOARSEN = T		LCOARSEN = T
	}		}

Csheldon at 08:50, 19 December 2024

2024-12-19T08:50:56Z

← Older revision		Revision as of 08:50, 19 December 2024
Line 10:		Line 10:
	These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).		These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).
	{{NB\|mind\|IF {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags, i.e. {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE}} will be ignored.}}		{{NB\|mind\|IF {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags, i.e. {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE}} will be ignored.}}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==
	Consider using the option when computing energies and forces of atoms and molecules.		Consider using the option when computing energies and forces of atoms and molecules.

← Older revision		Revision as of 11:03, 17 March 2026
Line 8:		Line 8:
	These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).		These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).
	{{NB\|mind\|		{{NB\|mind\|
	*If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags~~, i.e.~~ {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY~~}}, {{TAG\|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG\|KERNEL_TRUNCATION/ISURFACE~~}} will be ignored.		*If {{TAG\|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags including {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} will be ignored.
	*~~This tag is only available~~ as of VASP.6.5.0.}}		*Available as of VASP.6.5.0.}}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==
	Consider using the option when computing energies and forces of atoms and molecules.		Consider using the option when computing energies and forces of atoms and molecules.
	Recommended {{FILE\|INCAR}} tags to be used with option are		Recommended {{FILE\|INCAR}} tags to be used with option are
	KERNEL_TRUNCATION {		{{TAGBL\|KERNEL_TRUNCATION/LTRUNCATE}} = T
	LTRUNCATE = T		{{TAGBL\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0
	IDIMENSIONALITY = 0		{{TAGBL\|KERNEL_TRUNCATION/LCOARSEN}} = T
	LCOARSEN = T
	}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2 ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2 ==
	Use this option when computing the energies and forces of 2D and quasi-2D systems, such as 2D materials and surfaces. We suggest setting the following {{FILE\|INCAR}} tags for a surface that is oriented along the z-axis		Use this option when computing the energies and forces of 2D and quasi-2D systems, such as 2D materials and surfaces. We suggest setting the following {{FILE\|INCAR}} tags for a surface that is oriented along the z-axis
	KERNEL_TRUNCATION {		{{TAGBL\|KERNEL_TRUNCATION/LTRUNCATE}} = T
	LTRUNCATE = T		{{TAGBL\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2
	IDIMENSIONALITY = 2		{{TAGBL\|KERNEL_TRUNCATION/LCOARSEN}} = T
	LCOARSEN = T		{{TAGBL\|KERNEL_TRUNCATION/ISURFACE}} = 3
	ISURFACE = 3
	}

	== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 3 (default) ==		== {{TAG\|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 3 (default) ==

← Older revision		Revision as of 08:20, 14 October 2025
Line 32:		Line 32:
	{{TAG\|KERNEL_TRUNCATION/LTRUNCATE}},		{{TAG\|KERNEL_TRUNCATION/LTRUNCATE}},
	{{TAG\|KERNEL_TRUNCATION/LCOARSEN}},		{{TAG\|KERNEL_TRUNCATION/LCOARSEN}},
	{{TAG\|KERNEL_TRUNCATION/ISURFACE}}		{{TAG\|KERNEL_TRUNCATION/ISURFACE}},
			{{TAG\|KERNEL_TRUNCATION/FACTOR}},
			{{TAG\|KERNEL_TRUNCATION/IPAD}}

	== References ==		== References ==

	[[Category:INCAR tag]][[Category:Electrostatics]]		[[Category:INCAR tag]][[Category:Electrostatics]]