IRC STOP - Revision history

Huebsch at 12:21, 12 November 2023

2023-11-12T12:21:34Z

← Older revision		Revision as of 12:21, 12 November 2023
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	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|~~IRC calculations}},		[[IRC calculations]],
	{{TAG\|IRC_DIRECTION }},		{{TAG\|IRC_DIRECTION }},
	{{TAG\|IRC_DELTA0}},		{{TAG\|IRC_DELTA0}},

Huebsch at 12:15, 12 November 2023

2023-11-12T12:15:43Z

← Older revision		Revision as of 12:15, 12 November 2023
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	{{TAGDEF\|IRC_STOP\|integer \| 20}}		{{TAGDEF\|IRC_STOP\|integer \| 20}}

	Description: ~~{{TAG\|IRC_STOP}} defines~~ the number of steps ~~taken~~ in the {{TAG\|~~IRC calculations~~}} ~~in which~~ the energy ~~must monotonously increase before~~ the algorithm terminates. In order to avoid a premature ~~terminations~~, especially close to transition states~~., e.g., due to a numerical noise~~, IRC_STOP should always be greater than 1.		Description: Sets the number of steps in which the energy must monotonously increase before an [[IRC calculations\|IRC calculation]] terminates.

			-----

			Along the IRC pathway, from a higher energy state, i.e., the transition state or the excited state, towards a lower energy state, i.e., reactants or products, the energy generally decreases. In some cases, the IRC pathway may encounter regions with relatively constant energy (plateaus) or fluctuations due to numerical noise or complex interactions, particularly in the vicinity of transition states.

			{{TAG\|IRC_STOP}} sets the number of time steps with increasing energy, after which the damped-velocity-Verlet algorithm in an [[IRC calculations\|IRC calculation]] terminates. In order to avoid a premature termination, especially close to transition states, {{TAG\|IRC_STOP}} should always be greater than 1.

	== Related tags and articles ==		== Related tags and articles ==
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	{{TAG\|IRC_MAXSTEP}},		{{TAG\|IRC_MAXSTEP}},
	{{TAG\|IRC_VNORM0}}		{{TAG\|IRC_VNORM0}}

			[[Category:INCAR tag]][[Category: Transition states]]

Tbucko at 10:33, 6 November 2023

2023-11-06T10:33:53Z

← Older revision		Revision as of 10:33, 6 November 2023
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	Description: {{TAG\|IRC_STOP}} defines the number of steps taken in the {{TAG\|IRC calculations}} in which the energy must monotonously increase before the algorithm terminates. In order to avoid a premature terminations, especially close to transition states., e.g., due to a numerical noise, IRC_STOP should always be greater than 1.		Description: {{TAG\|IRC_STOP}} defines the number of steps taken in the {{TAG\|IRC calculations}} in which the energy must monotonously increase before the algorithm terminates. In order to avoid a premature terminations, especially close to transition states., e.g., due to a numerical noise, IRC_STOP should always be greater than 1.

			== Related tags and articles ==
			{{TAG\|IRC calculations}},
			{{TAG\|IRC_DIRECTION }},
			{{TAG\|IRC_DELTA0}},
			{{TAG\|IRC_MINSTEP}},
			{{TAG\|IRC_MAXSTEP}},
			{{TAG\|IRC_VNORM0}}

Tbucko: Created page with "{{DISPLAYTITLE:IRC_STOP}} {{TAGDEF|IRC_STOP|integer | 20}} Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy..."

2023-11-06T10:13:13Z

Created page with "{{DISPLAYTITLE:IRC_STOP}} {{TAGDEF|IRC_STOP|integer | 20}} Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy..."

New page

{{DISPLAYTITLE:IRC_STOP}}
{{TAGDEF|IRC_STOP|integer | 20}}

Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy must monotonously increase before the algorithm terminates. In order to avoid a premature terminations, especially close to transition states., e.g., due to a numerical noise, IRC_STOP should always be greater than 1.