O dimer - Revision history

Liebetreu: Reverted edit by Liebetreu (talk) to last revision by Karsai

2026-04-15T12:31:24Z

Reverted edit by Liebetreu (talk) to last revision by Karsai

← Older revision		Revision as of 12:31, 15 April 2026
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	*The quantitiy ''trial-energy change'' is the change of the energy in the trial step.		*The quantitiy ''trial-energy change'' is the change of the energy in the trial step.

	*The first value after 1. order is the expected energy change calculated from the forces <math> ((\mathbf{F}(\~~mathrm~~{start})+\mathbf{F}(\~~mathrm~~{trial}))/2\times</math> change of positions - central difference.		*The first value after 1. order is the expected energy change calculated from the forces <math> ((\mathbf{F}(\textrm{start})+\mathbf{F}(\textrm{trial}))/2\times</math> change of positions - central difference.

	*The second and third value correspond to <math> \mathbf{F}(\mathrm{start}) \times</math> change of positions and <math> \mathbf{F} (\mathrm{trial}) \times </math> change of position.		*The second and third value correspond to <math> \mathbf{F}(\mathrm{start}) \times</math> change of positions and <math> \mathbf{F} (\mathrm{trial}) \times </math> change of position.

2026-04-14T11:55:34Z

Calculation

← Older revision		Revision as of 11:55, 14 April 2026
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	*The quantitiy ''trial-energy change'' is the change of the energy in the trial step.		*The quantitiy ''trial-energy change'' is the change of the energy in the trial step.

	*The first value after 1. order is the expected energy change calculated from the forces <math> ((\mathbf{F}(\~~textrm~~{start})+\mathbf{F}(\~~textrm~~{trial}))/2\times</math> change of positions - central difference.		*The first value after 1. order is the expected energy change calculated from the forces <math> ((\mathbf{F}(\mathrm{start})+\mathbf{F}(\mathrm{trial}))/2\times</math> change of positions - central difference.

	*The second and third value correspond to <math> \mathbf{F}(\mathrm{start}) \times</math> change of positions and <math> \mathbf{F} (\mathrm{trial}) \times </math> change of position.		*The second and third value correspond to <math> \mathbf{F}(\mathrm{start}) \times</math> change of positions and <math> \mathbf{F} (\mathrm{trial}) \times </math> change of position.

2019-11-14T14:16:44Z

Download

← Older revision		Revision as of 14:16, 14 November 2019
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	{{Template:At_and_mol}}		{{Template:At_and_mol}}

	~~Back to the [[The_VASP_Manual\|main page]].~~

	[[Category:Examples]]		[[Category:Examples]]

2019-11-13T10:57:58Z

Download

← Older revision		Revision as of 10:57, 13 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~Odimer.tgz Odimer.tgz]		[[Media:Odimer.tgz\| Odimer.tgz]]

	{{Template:At_and_mol}}		{{Template:At_and_mol}}

2019-06-23T20:06:03Z

stdout

← Older revision		Revision as of 20:06, 23 June 2019
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	*The value ''step'' is the estimated size of the step leading to a line minimization along the current search direction. ''harm'' is the optimal step using a second order (or harmonic) interpolation.		*The value ''step'' is the estimated size of the step leading to a line minimization along the current search direction. ''harm'' is the optimal step using a second order (or harmonic) interpolation.

	*The trial step size can be controlled by the paramter {{TAG\|POTIM}}.		*The trial step size can be controlled by the paramter {{TAG\|POTIM}} (the value ''step'' times the present {{TAG\|POTIM}} is usually optimal).

	*The final positions after the optimization are stored in the {{TAG\|CONTCAR}} file. One can copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue the relaxation.		*The final positions after the optimization are stored in the {{TAG\|CONTCAR}} file. One can copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue the relaxation.

2019-06-23T20:04:07Z

stdout

← Older revision		Revision as of 20:04, 23 June 2019
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	*The value ''step'' is the estimated size of the step leading to a line minimization along the current search direction. ''harm'' is the optimal step using a second order (or harmonic) interpolation.		*The value ''step'' is the estimated size of the step leading to a line minimization along the current search direction. ''harm'' is the optimal step using a second order (or harmonic) interpolation.

	*The trial step ~~sizde~~ can be controlled by the paramter {{TAG\|POTIM}}.		*The trial step size can be controlled by the paramter {{TAG\|POTIM}}.

	*The final positions after the optimization are stored in the {{TAG\|CONTCAR}} file. One can copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue the relaxation.		*The final positions after the optimization are stored in the {{TAG\|CONTCAR}} file. One can copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue the relaxation.

2019-06-07T13:18:17Z

2017-08-10T10:59:46Z

Download

← Older revision		Revision as of 10:59, 10 August 2017
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	{{Template:At_and_mol}}		{{Template:At_and_mol}}

	Back ~~to the [[:Category:Tutorials \|list of tutorials]] or~~ to the [[The_VASP_Manual\|main page]]		Back to the [[The_VASP_Manual\|main page]].

	[[Category:Examples]]		[[Category:Examples]]

2017-08-09T15:12:31Z

Download

← Older revision		Revision as of 15:12, 9 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Odimer.tgz Odimer.tgz]		[http://www.vasp.at/vasp-workshop/examples/Odimer.tgz Odimer.tgz]
	~~----~~
	[[:Category:Tutorials \|~~To the~~ list of tutorials]] or to the [[The_VASP_Manual\|main page]]		{{Template:At_and_mol}}

			Back to the [[:Category:Tutorials \|list of tutorials]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		[[Category:Examples]]

2017-07-03T12:40:29Z

Download

← Older revision		Revision as of 12:40, 3 July 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Odimer.tgz Odimer.tgz]		[http://www.vasp.at/vasp-workshop/examples/Odimer.tgz Odimer.tgz]
			----
			[[:Category:Tutorials \|To the list of tutorials]] or to the [[The_VASP_Manual\|main page]]
	[[Category:Examples]]		[[Category:Examples]]