MAXDIS - Revision history

Karsai: Karsai moved page Construction:MAXDIS to MAXDIS

2026-06-10T08:50:21Z

Karsai moved page Construction:MAXDIS to MAXDIS

← Older revision	Revision as of 08:50, 10 June 2026
(No difference)

Karsai at 08:05, 22 April 2026

2026-04-22T08:05:18Z

← Older revision		Revision as of 08:05, 22 April 2026
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|~~IVAPR~~}}, {{TAG\|IBRION}}, {{TAG\|POTIM}}, {{TAG\|ML_LMLFF}}, {{TAG\|ML_MODE}}		{{TAG\|IWAVPR}}, {{TAG\|IBRION}}, {{TAG\|POTIM}}, {{TAG\|ML_LMLFF}}, {{TAG\|ML_MODE}}

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

Karsai at 08:03, 22 April 2026

2026-04-22T08:03:59Z

← Older revision		Revision as of 08:03, 22 April 2026
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	At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by {{TAG\|IWAVPR}} is skipped and atomic densities are used instead. Setting {{TAG\|MAXDIS}}=0.0 disables this reset entirely.		At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by {{TAG\|IWAVPR}} is skipped and atomic densities are used instead. Setting {{TAG\|MAXDIS}}=0.0 disables this reset entirely.

	{{TAG\|MAXDIS}} is particularly important in [[:Category:Machine-learned force fields\|on-the-fly machine learning force field (~~MLFF~~)]] calculations, where many ML-driven ionic steps are executed between successive ab initio evaluations. This allows atoms to travel a considerable distance between two DFT calculations, making the charge density from the previous ab initio step a poor initial guess for the next one — potentially causing slow or problematic electronic convergence.		{{TAG\|MAXDIS}} is particularly important in [[:Category:Machine-learned force fields\|on-the-fly machine learning force field]] ({{TAG\|ML_MODE}}=train) calculations, where many machine-learning-driven ionic steps are executed between successive ab initio evaluations. This allows atoms to travel a considerable distance between two DFT calculations, making the charge density from the previous ab initio step a poor initial guess for the next one — potentially causing slow or problematic electronic convergence.

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

Karsai: /* Related tags and articles */

2026-04-22T08:02:52Z

Karsai at 08:02, 22 April 2026

2026-04-22T08:02:06Z

← Older revision		Revision as of 08:02, 22 April 2026
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	----		----
	At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by {{TAG\|IWAVPR}} is skipped and atomic densities are used instead. Setting {{TAG\|MAXDIS}}=0.0 disables this reset entirely.		At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by {{TAG\|IWAVPR}} is skipped and atomic densities are used instead. Setting {{TAG\|MAXDIS}}=0.0 disables this reset entirely.

			{{TAG\|MAXDIS}} is particularly important in [[:Category:Machine-learned force fields\|on-the-fly machine learning force field (MLFF)]] calculations, where many ML-driven ionic steps are executed between successive ab initio evaluations. This allows atoms to travel a considerable distance between two DFT calculations, making the charge density from the previous ab initio step a poor initial guess for the next one — potentially causing slow or problematic electronic convergence.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|IVAPR}}, {{TAG\|IBRION}}, {{TAG\|POTIM}}		{{TAG\|IVAPR}}, {{TAG\|IBRION}}, {{TAG\|POTIM}}, {{TAG\|ML_LMLFF}}

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

Karsai at 07:59, 22 April 2026

2026-04-22T07:59:02Z

← Older revision		Revision as of 07:59, 22 April 2026
Line 5:		Line 5:

	----		----
	At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by IWAVPR is skipped and atomic densities are used instead. Setting {{TAG\|MAXDIS}}=0.0 disables this reset entirely.		At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by {{TAG\|IWAVPR}} is skipped and atomic densities are used instead. Setting {{TAG\|MAXDIS}}=0.0 disables this reset entirely.

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

Karsai at 07:57, 22 April 2026

2026-04-22T07:57:58Z

← Older revision		Revision as of 07:57, 22 April 2026
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	{{TAGDEF\|MAXDIS\|[real]}}		{{TAGDEF\|MAXDIS\|[real]}}
	{{DEF\|MAXDIS\| 0.0 \| }}		{{DEF\|MAXDIS\| 0.0 (switched off)\| }}

	Description: This tag sets the maximum distance that an atom is allowed to travel (in Angstrom) between two ab-initio steps before the charge density is reset to atomic an atomic charge density.		Description: This tag sets the maximum distance that an atom is allowed to travel (in Angstrom) between two ab-initio steps before the charge density is reset to atomic an atomic charge density.

	----		----
	~~Per default {{TAG\|MAXDIS}}=0.0 this tag is switched off.~~		At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by IWAVPR is skipped and atomic densities are used instead. Setting {{TAG\|MAXDIS}}=0.0 disables this reset entirely.
	At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by IWAVPR is skipped and atomic densities are used instead.

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

Karsai: Created page with "{{TAGDEF|MAXDIS|[real]}} {{DEF|MAXDIS| 0.0 | }} Description: This tag sets the maximum distance that an atom is allowed to travel (in Angstrom) between two ab-initio steps before the charge density is reset to atomic an atomic charge density. ---- Per default {{TAG|MAXDIS}}=0.0 this tag is switched off. At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolatio..."

2026-04-22T07:56:48Z

Created page with "{{TAGDEF|MAXDIS|[real]}} {{DEF|MAXDIS| 0.0 | }} Description: This tag sets the maximum distance that an atom is allowed to travel (in Angstrom) between two ab-initio steps before the charge density is reset to atomic an atomic charge density. ---- Per default {{TAG|MAXDIS}}=0.0 this tag is switched off. At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolatio..."

New page

{{TAGDEF|MAXDIS|[real]}}
{{DEF|MAXDIS| 0.0 | }}

Description: This tag sets the maximum distance that an atom is allowed to travel (in Angstrom) between two ab-initio steps before the charge density is reset to atomic an atomic charge density.

----
Per default {{TAG|MAXDIS}}=0.0 this tag is switched off.
At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by IWAVPR is skipped and atomic densities are used instead.

== Related tags and articles ==
{{TAG|IVAPR}}, {{TAG|IBRION}}, {{TAG|POTIM}}

[[Category:INCAR tag]]