NVT ensemble - Revision history

Jona at 10:23, 24 February 2025

2025-02-24T10:23:10Z

← Older revision		Revision as of 10:23, 24 February 2025
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	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF~~}}, {{TAG\|MDALGO~~}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

Jona at 10:22, 24 February 2025

2025-02-24T10:22:42Z

← Older revision		Revision as of 10:22, 24 February 2025
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	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO~~}}, {{TAG\|ISIF~~}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

Huebsch at 11:45, 24 April 2023

2023-04-24T11:45:10Z

← Older revision		Revision as of 11:45, 24 April 2023
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	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}~~, [[Molecular dynamics calculations\|Molecular-dynamics calculations]], [[:Category:Ensembles\|Ensembles]][[:Category:Ensembles\|Ensembles]]~~		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

Huebsch: Huebsch moved page Construction:NVT ensemble to NVT ensemble without leaving a redirect

2023-04-24T11:40:46Z

Huebsch moved page Construction:NVT ensemble to NVT ensemble without leaving a redirect

← Older revision	Revision as of 11:40, 24 April 2023
(No difference)

Jona at 15:29, 11 August 2022

2022-08-11T15:29:20Z

← Older revision		Revision as of 15:29, 11 August 2022
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	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}~~, [[Molecular dynamics calculations\|Molecular-dynamics calculations]]~~, {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}} [[:Category:Ensembles\|Ensembles]][[:Category:Ensembles\|Ensembles]]		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}, [[Molecular dynamics calculations\|Molecular-dynamics calculations]], [[:Category:Ensembles\|Ensembles]][[:Category:Ensembles\|Ensembles]]

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

Jona at 15:28, 11 August 2022

2022-08-11T15:28:46Z

← Older revision		Revision as of 15:28, 11 August 2022
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	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, [[:Category:Ensembles\|Ensembles]]		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, [[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, {{TAG\|LANGEVIN_GAMMA}}, {{TAG\|SMASS}},{{TAG\|ANDERSEN_PROB}}, {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}} [[:Category:Ensembles\|Ensembles]][[:Category:Ensembles\|Ensembles]]

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

Jona at 15:13, 11 August 2022

2022-08-11T15:13:38Z

← Older revision		Revision as of 15:13, 11 August 2022
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	The [[NVT ensemble]] (canonical ensemble) is a [[:Category:Ensembles\|statistical ensemble]] that is used to study material properties under the conditions of a		The [[NVT ensemble]] (canonical ensemble) is a [[:Category:Ensembles\|statistical ensemble]] that is used to study material properties under the conditions of a
	constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value T.		constant particle number N, constant volume V and a temperature fluctuating around an equilibrium value <math>\langle T \rangle</math>.
	This page describes how to sample the NVT ensemble from a [[Molecular dynamics calculations\|molecular-dynamics]] run.		This page describes how to sample the NVT ensemble from a [[Molecular dynamics calculations\|molecular-dynamics]] run.

Karsai at 11:19, 5 August 2022

2022-08-05T11:19:17Z

← Older revision		Revision as of 11:19, 5 August 2022
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	The additional tags in the column for every thermostat have to be set. For example, the [[Nose-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. There are two implementations of the [[Nose-Hoover thermostat]] in VASP which will give the same results. The {{TAG\|MDALGO}}=0 version can be used even if the code was compiled without the precompiler option [[Precompiler_options#-Dtbdyn\|-Dtbdyn]].		The additional tags in the column for every thermostat have to be set. For example, the [[Nose-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. There are two implementations of the [[Nose-Hoover thermostat]] in VASP which will give the same results. The {{TAG\|MDALGO}}=0 version can be used even if the code was compiled without the precompiler option [[Precompiler_options#-Dtbdyn\|-Dtbdyn]].
	To enforce constant volume throughout the calculation, {{TAG\|ISIF}} has to be set to less than three. The cell shape and volume have		To enforce constant volume throughout the calculation, {{TAG\|ISIF}} has to be set to less than three. The cell shape and volume have
	to be preoptimized when doing NVT simulations. This can either be done with a [[NpT_ensemble\|~~NPT~~]] [[Molecular dynamics calculations\|molecular-dynamics]] run or by performing structure and volume optimization with {{TAG\|IBRION}}=1 or 2 and setting {{TAG\|ISIF}}>2.		to be preoptimized when doing NVT simulations. This can either be done with a [[NpT_ensemble\|NpT]] [[Molecular dynamics calculations\|molecular-dynamics]] run or by performing structure and volume optimization with {{TAG\|IBRION}}=1 or 2 and setting {{TAG\|ISIF}}>2.
	A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.		A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.

Jona at 14:27, 20 July 2022

2022-07-20T14:27:30Z

← Older revision		Revision as of 14:27, 20 July 2022
Line 36:		Line 36:

	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, [[:Category:Ensembles]]		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, [[:Category:Ensembles\|Ensembles]]

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

Jona at 14:27, 20 July 2022

2022-07-20T14:27:09Z

← Older revision		Revision as of 14:27, 20 July 2022
Line 21:		Line 21:
	To enforce constant volume throughout the calculation, {{TAG\|ISIF}} has to be set to less than three. The cell shape and volume have		To enforce constant volume throughout the calculation, {{TAG\|ISIF}} has to be set to less than three. The cell shape and volume have
	to be preoptimized when doing NVT simulations. This can either be done with a [[NpT_ensemble\|NPT]] [[Molecular dynamics calculations\|molecular-dynamics]] run or by performing structure and volume optimization with {{TAG\|IBRION}}=1 or 2 and setting {{TAG\|ISIF}}>2.		to be preoptimized when doing NVT simulations. This can either be done with a [[NpT_ensemble\|NPT]] [[Molecular dynamics calculations\|molecular-dynamics]] run or by performing structure and volume optimization with {{TAG\|IBRION}}=1 or 2 and setting {{TAG\|ISIF}}>2.
	A general guide to molecular-dynamics simulations can be found on the [[Molecular dynamics calculations]] page.		A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.

	''Example {{FILE\|INCAR}} file for the [[Nose-Hoover thermostat]]''		''Example {{FILE\|INCAR}} file for the [[Nose-Hoover thermostat]]''
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	==Related tags and articles==		==Related tags and articles==
	[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}		[[Molecular dynamics calculations\|Molecular-dynamics calculations]], {{TAG\|ISIF}}, {{TAG\|MDALGO}}, [[:Category:Ensembles]]

	[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]		[[Category:Molecular dynamics]][[Category:Ensembles]][[Category:Thermostats]]

← Older revision		Revision as of 11:19, 5 August 2022
Line 20:		Line 20:
	The additional tags in the column for every thermostat have to be set. For example, the [[Nose-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. There are two implementations of the [[Nose-Hoover thermostat]] in VASP which will give the same results. The {{TAG\|MDALGO}}=0 version can be used even if the code was compiled without the precompiler option [[Precompiler_options#-Dtbdyn\|-Dtbdyn]].		The additional tags in the column for every thermostat have to be set. For example, the [[Nose-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. There are two implementations of the [[Nose-Hoover thermostat]] in VASP which will give the same results. The {{TAG\|MDALGO}}=0 version can be used even if the code was compiled without the precompiler option [[Precompiler_options#-Dtbdyn\|-Dtbdyn]].
	To enforce constant volume throughout the calculation, {{TAG\|ISIF}} has to be set to less than three. The cell shape and volume have		To enforce constant volume throughout the calculation, {{TAG\|ISIF}} has to be set to less than three. The cell shape and volume have
	to be preoptimized when doing NVT simulations. This can either be done with a [[NpT_ensemble\|~~NPT~~]] [[Molecular dynamics calculations\|molecular-dynamics]] run or by performing structure and volume optimization with {{TAG\|IBRION}}=1 or 2 and setting {{TAG\|ISIF}}>2.		to be preoptimized when doing NVT simulations. This can either be done with a [[NpT_ensemble\|NpT]] [[Molecular dynamics calculations\|molecular-dynamics]] run or by performing structure and volume optimization with {{TAG\|IBRION}}=1 or 2 and setting {{TAG\|ISIF}}>2.
	A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.		A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.