EWALD CUTOFF - Revision history

Huebsch: Huebsch moved page Construction:EWALD CUTOFF to EWALD CUTOFF without leaving a redirect

2026-03-27T09:13:30Z

Huebsch moved page Construction:EWALD CUTOFF to EWALD CUTOFF without leaving a redirect

← Older revision	Revision as of 09:13, 27 March 2026
(No difference)

Wolloch at 09:21, 17 March 2026

2026-03-17T09:21:24Z

← Older revision		Revision as of 09:21, 17 March 2026
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	For surface calculations with large cells and thick vacuum regions, however, some necessary G-vectors may be cut off for the default value of {{TAG\|EWALD_CUTOFF}}, and variations in total energy might increase to the order of 10 meV.		For surface calculations with large cells and thick vacuum regions, however, some necessary G-vectors may be cut off for the default value of {{TAG\|EWALD_CUTOFF}}, and variations in total energy might increase to the order of 10 meV.
	This can spoil convergence with respect to the number of layers or the size of the vacuum in weakly bound surfaces.		This can spoil convergence with respect to the number of layers or the size of the vacuum for weakly bound surfaces.
	{{NB\|tip\|For highly accurate slab calculations, set {{TAG\|EWALD_CUTOFF\|6.0}}.}}		{{NB\|tip\|For highly accurate slab calculations, set {{TAG\|EWALD_CUTOFF\|6.0}}.}}
	{{available\|6.6.0}}		{{available\|6.6.0}}

Wolloch at 09:20, 17 March 2026

2026-03-17T09:20:48Z

← Older revision		Revision as of 09:20, 17 March 2026
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	For bulk systems, increasing it will not change the total energy by more than a few $\mu$eV.		For bulk systems, increasing it will not change the total energy by more than a few $\mu$eV.

	For surface calculations with large cells and thick vacuum regions, however, some necessary G-vectors may be cut off for the default value of {{TAG\|EWALD_CUTOFF}}, and ~~the error~~ in total energy might increase to the order of 10 meV.		For surface calculations with large cells and thick vacuum regions, however, some necessary G-vectors may be cut off for the default value of {{TAG\|EWALD_CUTOFF}}, and variations in total energy might increase to the order of 10 meV.
	This can spoil convergence with respect to the number of layers or the size of the vacuum in weakly bound surfaces.		This can spoil convergence with respect to the number of layers or the size of the vacuum in weakly bound surfaces.
	{{NB\|tip\|For highly accurate slab calculations, set {{TAG\|EWALD_CUTOFF\|6.0}}.}}		{{NB\|tip\|For highly accurate slab calculations, set {{TAG\|EWALD_CUTOFF\|6.0}}.}}

Wolloch: Created page with "{{DISPLAYTITLE:EWALD_CUTOFF}} {{TAGDEF|EWALD_CUTOFF| [real] }} {{DEF|EWALD_CUTOFF|4.0|}} Description: {{TAG|EWALD_CUTOFF}} sets the unified cutoff radius for the Ewald summation of the electrostatic interaction. It controls both the number of cells that contribute (in real space) as well as the number of G-vectors that are considered (in reciprocal space). ---- The default value of {{TAG|EWALD_CUTOFF}} is a safe choice in nearly all cases. For bulk systems, increasing..."

2026-03-17T09:19:04Z

Created page with "{{DISPLAYTITLE:EWALD_CUTOFF}} {{TAGDEF|EWALD_CUTOFF| [real] }} {{DEF|EWALD_CUTOFF|4.0|}} Description: {{TAG|EWALD_CUTOFF}} sets the unified cutoff radius for the Ewald summation of the electrostatic interaction. It controls both the number of cells that contribute (in real space) as well as the number of G-vectors that are considered (in reciprocal space). ---- The default value of {{TAG|EWALD_CUTOFF}} is a safe choice in nearly all cases. For bulk systems, increasing..."

New page

{{DISPLAYTITLE:EWALD_CUTOFF}}
{{TAGDEF|EWALD_CUTOFF| [real] }}
{{DEF|EWALD_CUTOFF|4.0|}}

Description: {{TAG|EWALD_CUTOFF}} sets the unified cutoff radius for the Ewald summation of the electrostatic interaction. It controls both the number of cells that contribute (in real space) as well as the number of G-vectors that are considered (in reciprocal space).
----

The default value of {{TAG|EWALD_CUTOFF}} is a safe choice in nearly all cases.
For bulk systems, increasing it will not change the total energy by more than a few $\mu$eV.

For surface calculations with large cells and thick vacuum regions, however, some necessary G-vectors may be cut off for the default value of {{TAG|EWALD_CUTOFF}}, and the error in total energy might increase to the order of 10 meV.
This can spoil convergence with respect to the number of layers or the size of the vacuum in weakly bound surfaces.
{{NB|tip|For highly accurate slab calculations, set {{TAG|EWALD_CUTOFF|6.0}}.}}
{{available|6.6.0}}

==Related tags and articles==
[[:Category:2D materials|2D materials]],
[[:Category:electrostatics|electrostatics]]

{{sc|EWALD_CUTOFF|HowTo|Workflows that use this tag}}

[[Category:INCAR tag]]