EDIFFG - Revision history

Singraber at 07:37, 24 October 2025

2025-10-24T07:37:18Z

← Older revision		Revision as of 07:37, 24 October 2025
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	If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.		If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.
	{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to [[:Category:Molecular dynamics\|molecular-dynamics]] simulations.}}		{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to [[:Category:Molecular dynamics\|molecular-dynamics]] simulations.}}
	{{NB\|tip\|You can get information at each electronic step using {{~~TAGO~~\|NWRITE\|2,3}}.}}		{{NB\|tip\|You can get information at each electronic step using {{TAG\|NWRITE\|2,3}}.}}

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

Csheldon at 11:44, 20 October 2025

2025-10-20T11:44:42Z

← Older revision		Revision as of 11:44, 20 October 2025
Line 9:		Line 9:
	If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.		If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.
	{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to [[:Category:Molecular dynamics\|molecular-dynamics]] simulations.}}		{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to [[:Category:Molecular dynamics\|molecular-dynamics]] simulations.}}
			{{NB\|tip\|You can get information at each electronic step using {{TAGO\|NWRITE\|2,3}}.}}

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|EDIFF}}		{{TAG\|EDIFF}}, {{TAG\|NWRITE}}

	{{sc\|EDIFFG\|Examples\|Examples that use this tag}}		{{sc\|EDIFFG\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]]		[[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]]

Huebsch at 15:31, 7 April 2022

2022-04-07T15:31:51Z

← Older revision		Revision as of 15:31, 7 April 2022
Line 8:		Line 8:

	If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.		If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.
	{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to {{:Category:Molecular dynamics\|molecular-dynamics}} simulations.}}		{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to [[:Category:Molecular dynamics\|molecular-dynamics]] simulations.}}

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

Huebsch at 07:51, 7 April 2022

2022-04-07T07:51:01Z

← Older revision		Revision as of 07:51, 7 April 2022
Line 3:		Line 3:
	Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.		Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.
	----		----
	When {{TAG\|EDIFFG}} is positive, the relaxation is stopped when the change of the total ~~(free)~~ energy is smaller than {{TAG\|EDIFFG}} between two ionic steps.		When {{TAG\|EDIFFG}} is positive, the relaxation is stopped when the change of the total energy is smaller than {{TAG\|EDIFFG}} between two ionic steps.

	When {{TAG\|EDIFFG}} is negative, the relaxation is stopped when the norms of all the forces are smaller than \|{{TAG\|EDIFFG}}\|. This is usually a more convenient setting.		When {{TAG\|EDIFFG}} is negative, the relaxation is stopped when the norms of all the forces are smaller than \|{{TAG\|EDIFFG}}\|. This is usually a more convenient setting.

	{{TAG\|EDIFFG}} ~~might be~~ 0~~; in this case~~ the ionic relaxation is stopped after {{TAG\|NSW}} steps.		If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.
			{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to {{:Category:Molecular dynamics\|molecular-dynamics}} simulations.}}

	~~{{TAG\|EDIFFG}} does not apply to MD-simulations.~~		== Related tags and articles ==

	== Related ~~Tags~~ and ~~Sections~~ ==
	{{TAG\|EDIFF}}		{{TAG\|EDIFF}}

	{{sc\|EDIFFG\|Examples\|Examples that use this tag}}		{{sc\|EDIFFG\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR~~]][[Category:Structural Optimization~~]][[Category:Forces]][[Category:Ionic ~~Minimization Methods~~]]		[[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]]

Miranda.henrique: When EDIFFG is negeative the norm of the forces is used as a stopping criteria

2021-05-18T15:43:57Z

When EDIFFG is negeative the norm of the forces is used as a stopping criteria

← Older revision		Revision as of 15:43, 18 May 2021
Line 3:		Line 3:
	Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.		Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.
	----		----
	If the change in the total (free) energy is smaller than {{TAG\|EDIFFG}} between two ionic steps ~~relaxation will be stopped~~. If {{TAG\|EDIFFG}} is negative ~~it has a different meaning: In this case~~ the relaxation ~~will stop if~~ all forces are smaller than \|{{TAG\|EDIFFG}}\| . This is usually a more convenient setting.		When {{TAG\|EDIFFG}} is positive, the relaxation is stopped when the change of the total (free) energy is smaller than {{TAG\|EDIFFG}} between two ionic steps.

			When {{TAG\|EDIFFG}} is negative, the relaxation is stopped when the norms of all the forces are smaller than \|{{TAG\|EDIFFG}}\|. This is usually a more convenient setting.

	{{TAG\|EDIFFG}} might be 0; in this case the ionic relaxation is stopped after {{TAG\|NSW}} steps.		{{TAG\|EDIFFG}} might be 0; in this case the ionic relaxation is stopped after {{TAG\|NSW}} steps.

Karsai at 16:32, 16 April 2019

2019-04-16T16:32:20Z

← Older revision		Revision as of 16:32, 16 April 2019
Line 14:		Line 14:
	{{sc\|EDIFFG\|Examples\|Examples that use this tag}}		{{sc\|EDIFFG\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR]][[Category:Structural Optimization]][[Category:Forces]]		[[Category:INCAR]][[Category:Structural Optimization]][[Category:Forces]][[Category:Ionic Minimization Methods]]

Karsai at 16:31, 16 April 2019

2019-04-16T16:31:47Z

← Older revision		Revision as of 16:31, 16 April 2019
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	{{sc\|EDIFFG\|Examples\|Examples that use this tag}}		{{sc\|EDIFFG\|Examples\|Examples that use this tag}}
	----		----
	[[~~The_VASP_Manual\|Contents~~]]		[[Category:INCAR]][[Category:Structural Optimization]][[Category:Forces]]

	[[Category:~~INCAR~~]]

Karsai at 09:45, 19 March 2017

2017-03-19T09:45:34Z

← Older revision		Revision as of 09:45, 19 March 2017
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	{{TAG\|EDIFFG}} does not apply to MD-simulations.		{{TAG\|EDIFFG}} does not apply to MD-simulations.

	== ~~Example Calculations using this Tag~~ ==		== Related Tags and Sections ==
	{{TAG\|~~Alpha-AlF3~~}}, {{~~TAG~~\|~~Alpha-SiO2}}, {{TAG~~\|~~beta-tin Si}}, {{TAG~~\|cd Si volume relaxation}}, {{TAG\|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG\|Constrained MD using a canonical ensemble}}, {{TAG\|Constrained MD using a microcanonical ensemble}}, {{TAG\|dielectric properties of Si}}, {{TAG\|graphite interlayer distance}}, {{TAG\|graphite MBD binding energy}}, {{TAG\|graphite TS binding energy}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}}, {{TAG\|Model BSE calculation on Si}}, {{TAG\|Relaxed geometry}}, {{TAG\|Standard relaxation}}, {{TAG\|TS search using the Improved Dimer Method}}, {{TAG\|TS search using the NEB Method}}, {{TAG\|Vibrational Analysis of the TS}}		{{TAG\|EDIFF}}

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

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

Karsai: /* Example Calculations using this Tag */

2017-02-21T11:54:45Z

Example Calculations using this Tag

← Older revision		Revision as of 11:54, 21 February 2017
Line 10:		Line 10:

	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|beta-tin Si}}, {{TAG\|cd Si volume relaxation}}, {{TAG\|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG\|dielectric properties of Si}}, {{TAG\|graphite interlayer distance}}, {{TAG\|graphite MBD binding energy}}, {{TAG\|graphite TS binding energy}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}}		{{TAG\|Alpha-AlF3}}, {{TAG\|Alpha-SiO2}}, {{TAG\|beta-tin Si}}, {{TAG\|cd Si volume relaxation}}, {{TAG\|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG\|Constrained MD using a canonical ensemble}}, {{TAG\|Constrained MD using a microcanonical ensemble}}, {{TAG\|dielectric properties of Si}}, {{TAG\|graphite interlayer distance}}, {{TAG\|graphite MBD binding energy}}, {{TAG\|graphite TS binding energy}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}}, {{TAG\|Model BSE calculation on Si}}, {{TAG\|Relaxed geometry}}, {{TAG\|Standard relaxation}}, {{TAG\|TS search using the Improved Dimer Method}}, {{TAG\|TS search using the NEB Method}}, {{TAG\|Vibrational Analysis of the TS}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 12:01, 15 February 2017

2017-02-15T12:01:28Z

← Older revision		Revision as of 12:01, 15 February 2017
Line 10:		Line 10:

	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|beta-tin Si}}, {{TAG\|cd Si volume relaxation}}, {{TAG\|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG\|dielectric properties of Si}}, {{TAG\|graphite interlayer distance}}, {{TAG\|graphite MBD binding energy}}, {{TAG\|graphite TS binding energy}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}},		{{TAG\|beta-tin Si}}, {{TAG\|cd Si volume relaxation}}, {{TAG\|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG\|dielectric properties of Si}}, {{TAG\|graphite interlayer distance}}, {{TAG\|graphite MBD binding energy}}, {{TAG\|graphite TS binding energy}}, {{TAG\|H2O}}, {{TAG\|H2O vibration}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

← Older revision		Revision as of 07:51, 7 April 2022
Line 3:		Line 3:
	Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.		Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.
	----		----
	When {{TAG\|EDIFFG}} is positive, the relaxation is stopped when the change of the total ~~(free)~~ energy is smaller than {{TAG\|EDIFFG}} between two ionic steps.		When {{TAG\|EDIFFG}} is positive, the relaxation is stopped when the change of the total energy is smaller than {{TAG\|EDIFFG}} between two ionic steps.

	When {{TAG\|EDIFFG}} is negative, the relaxation is stopped when the norms of all the forces are smaller than \|{{TAG\|EDIFFG}}\|. This is usually a more convenient setting.		When {{TAG\|EDIFFG}} is negative, the relaxation is stopped when the norms of all the forces are smaller than \|{{TAG\|EDIFFG}}\|. This is usually a more convenient setting.

	{{TAG\|EDIFFG}} ~~might be~~ 0~~; in this case~~ the ionic relaxation is stopped after {{TAG\|NSW}} steps.		If {{TAG\|EDIFFG}} = 0, the ionic relaxation is stopped after {{TAG\|NSW}} steps.
			{{NB\|warning\|{{TAG\|EDIFFG}} does not apply to {{:Category:Molecular dynamics\|molecular-dynamics}} simulations.}}

	~~{{TAG\|EDIFFG}} does not apply to MD-simulations.~~		== Related tags and articles ==

	== Related ~~Tags~~ and ~~Sections~~ ==
	{{TAG\|EDIFF}}		{{TAG\|EDIFF}}

	{{sc\|EDIFFG\|Examples\|Examples that use this tag}}		{{sc\|EDIFFG\|Examples\|Examples that use this tag}}
	----		----
	[[Category:INCAR~~]][[Category:Structural Optimization~~]][[Category:Forces]][[Category:Ionic ~~Minimization Methods~~]]		[[Category:INCAR tag]][[Category:Forces]][[Category:Ionic minimization]]

← Older revision		Revision as of 15:43, 18 May 2021
Line 3:		Line 3:
	Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.		Description: {{TAG\|EDIFFG}} defines the break condition for the ionic relaxation loop.
	----		----
	If the change in the total (free) energy is smaller than {{TAG\|EDIFFG}} between two ionic steps ~~relaxation will be stopped~~. If {{TAG\|EDIFFG}} is negative ~~it has a different meaning: In this case~~ the relaxation ~~will stop if~~ all forces are smaller than \|{{TAG\|EDIFFG}}\| . This is usually a more convenient setting.		When {{TAG\|EDIFFG}} is positive, the relaxation is stopped when the change of the total (free) energy is smaller than {{TAG\|EDIFFG}} between two ionic steps.

			When {{TAG\|EDIFFG}} is negative, the relaxation is stopped when the norms of all the forces are smaller than \|{{TAG\|EDIFFG}}\|. This is usually a more convenient setting.

	{{TAG\|EDIFFG}} might be 0; in this case the ionic relaxation is stopped after {{TAG\|NSW}} steps.		{{TAG\|EDIFFG}} might be 0; in this case the ionic relaxation is stopped after {{TAG\|NSW}} steps.