NVT ensemble - Revision history

Singraber at 08:00, 24 October 2025

2025-10-24T08:00:41Z

← Older revision		Revision as of 08:00, 24 October 2025
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	\|}		\|}

	The additional tags in the column for every thermostat have to be set. For example, the [[Nosé-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. To enforce constant volume throughout the calculation, set {{~~TAGO~~\|ISIF\|3\|op=<}}. In NVT MD runs there is no control over pressure because the volume is fixed. The average value will therefore depend on the initial lattice given in the {{FILE\|POSCAR}} file. It is often desirable to equilibrate the lattice degrees of freedom, for example, by running an [[NpT_ensemble\|NpT simulation]] or by performing structure and volume optimization with {{~~TAGO~~\|IBRION\|1 or 2}} and setting {{~~TAGO~~\|ISIF\|2\|op=>}}. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.		The additional tags in the column for every thermostat have to be set. For example, the [[Nosé-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. To enforce constant volume throughout the calculation, set {{TAG\|ISIF\|3\|op=<}}. In NVT MD runs there is no control over pressure because the volume is fixed. The average value will therefore depend on the initial lattice given in the {{FILE\|POSCAR}} file. It is often desirable to equilibrate the lattice degrees of freedom, for example, by running an [[NpT_ensemble\|NpT simulation]] or by performing structure and volume optimization with {{TAG\|IBRION\|1 or 2}} and setting {{TAG\|ISIF\|2\|op=>}}. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.

	''Example {{FILE\|INCAR}} file for the [[Nosé-Hoover thermostat]]''		''Example {{FILE\|INCAR}} file for the [[Nosé-Hoover thermostat]]''
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	== Footnotes and references ==		== Footnotes and references ==
	<references>		<references>
	<ref name="legacy-nh">If possible, use another Nosé–Hoover thermostat implementation, e.g. {{~~TAGO~~\|MDALGO\|2}}, see also comments [[MDALGO#MDALGO=0:_Standard_molecular_dynamics\|here]].</ref>		<ref name="legacy-nh">If possible, use another Nosé–Hoover thermostat implementation, e.g. {{TAG\|MDALGO\|2}}, see also comments [[MDALGO#MDALGO=0:_Standard_molecular_dynamics\|here]].</ref>
	</references>		</references>

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

Singraber at 21:50, 17 October 2025

2025-10-17T21:50:08Z

← Older revision		Revision as of 21:50, 17 October 2025
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	\|}		\|}

	The additional tags in the column for every thermostat have to be set. For example, the [[Nosé-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. To enforce constant volume throughout the calculation, set {{TAGO\|ISIF\|3\|op=<}}. In NVT MD runs there is no control over pressure because the volume is fixed. The average value will therefore depend on the initial lattice given in the {{FILE\|POSCAR}} file. It is often desirable to equilibrate the lattice degrees-of-freedom, for example, by running an [[NpT_ensemble\|NpT simulation]] or by performing structure and volume optimization with {{TAGO\|IBRION\|1 or 2}} and setting {{TAGO\|ISIF\|2\|op=>}}. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.		The additional tags in the column for every thermostat have to be set. For example, the [[Nosé-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. To enforce constant volume throughout the calculation, set {{TAGO\|ISIF\|3\|op=<}}. In NVT MD runs there is no control over pressure because the volume is fixed. The average value will therefore depend on the initial lattice given in the {{FILE\|POSCAR}} file. It is often desirable to equilibrate the lattice degrees of freedom, for example, by running an [[NpT_ensemble\|NpT simulation]] or by performing structure and volume optimization with {{TAGO\|IBRION\|1 or 2}} and setting {{TAGO\|ISIF\|2\|op=>}}. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.

	''Example {{FILE\|INCAR}} file for the [[Nosé-Hoover thermostat]]''		''Example {{FILE\|INCAR}} file for the [[Nosé-Hoover thermostat]]''

Singraber at 21:09, 17 October 2025

2025-10-17T21:09:16Z

Singraber at 13:04, 17 October 2025

2025-10-17T13:04:12Z

← Older revision		Revision as of 13:04, 17 October 2025
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	''' Instructions for setting up an NVT ensemble '''		''' Instructions for setting up an NVT ensemble '''

	There are ~~four~~ choices of thermostats to control the temperature for the NVT ensemble:		There are multiple choices of thermostats to control the temperature for the NVT ensemble:
	The stochastic [[Andersen thermostat]] and [[~~Langevin~~ thermostat]], as well as		The stochastic [[Andersen thermostat]], [[Langevin thermostat]] and [[CSVR thermostat]], as well as
	the deterministic [[Nose-Hoover thermostat]] and [[MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats\|Multiple Andersen thermostats]] can be used.		the deterministic [[Nose-Hoover thermostat]], [[Nose-Hoover-chain thermostat]] and [[MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats\|Multiple Andersen thermostats]] can be used.
	See table for the corresponding {{TAG\|MDALGO}} setting and related tags.		See table for the corresponding {{TAG\|MDALGO}} setting and related tags.

	{\|class="wikitable" style="margin:aut		{\|class="wikitable" style="margin:aut
	! NVT ensemble !! ~~Nose~~-Hoover legacy !! Andersen !! ~~Nose~~-Hoover !! Langevin !! Multiple Andersen		! NVT ensemble !! Nosé-Hoover<ref name="legacy-nh"/> !! Andersen !! Nosé-Hoover !! Langevin !! Nosé-Hoover chain !! CSVR !! Multiple Andersen
	\|-		\|-
	\|{{TAG\|MDALGO}} \|\| style="text-align:center;"\| 0 \|\| style="text-align:center;"\| 1 \|\| style="text-align:center;"\| 2 \|\| style="text-align:center;"\| 3 \|\| style="text-align:center;"\| 13		\|{{TAG\|MDALGO}} \|\| style="text-align:center;"\| 0 \|\| style="text-align:center;"\| 1 \|\| style="text-align:center;"\| 2 \|\| style="text-align:center;"\| 3 \|\| style="text-align:center;"\| 4 \|\| style="text-align:center;"\| 5 \|\| style="text-align:center;"\| 13
	\|- {{TAG\|PSUBSYS}}		\|- {{TAG\|PSUBSYS}}
	\| additional tags to set \|\| style="text-align:center;"\| {{TAG\|SMASS}} \|\| style="text-align:center;"\| {{TAG\|ANDERSEN_PROB}} \|\| style="text-align:center;"\| {{TAG\|SMASS}} \|\| style="text-align:center;"\| {{TAG\|LANGEVIN_GAMMA}} \|\| style="text-align:center;"\| {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}		\| additional tags to set \|\| style="text-align:center;"\| {{TAG\|SMASS}} \|\| style="text-align:center;"\| {{TAG\|ANDERSEN_PROB}} \|\| style="text-align:center;"\| {{TAG\|SMASS}} \|\| style="text-align:center;"\| {{TAG\|LANGEVIN_GAMMA}} \|\| style="text-align:center;"\| {{TAG\|NHC_NCHAINS}}, {{TAG\|NHC_PERIOD}}, {{TAG\|NHC_NRESPA}}, {{TAG\|NHC_NS}} \|\| style="text-align:center;"\| {{TAG\|CSVR_PERIOD}} \|\| style="text-align:center;"\| {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}
	\|}		\|}

	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. To enforce constant volume throughout the calculation, set {{TAGO\|ISIF\|3\|op=<}}. In NVT MD runs there is no control over pressure because the volume is fixed. The average value will therefore depend on the initial lattice given in the {{FILE\|POSCAR}} file. It is often desirable to equilibrate the lattice degrees-of-freedom, for example, by running an [[NpT_ensemble\|NpT simulation]] or by performing structure and volume optimization with {{TAGO\|IBRION\|1 or 2}} and setting {{TAGO\|ISIF\|2\|op=>}}. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.
	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.
	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}}, {{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}}

			== Footnotes and references ==
			<references>
			<ref name="legacy-nh">If possible, use another Nosé–Hoover thermostat implementation, e.g. {{TAGO\|MDALGO\|2}}, see also comments [[MDALGO#MDALGO=0:_Standard_molecular_dynamics\|here]].</ref>
			</references>

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

Kresse at 07:42, 15 September 2025

2025-09-15T07:42:17Z

← Older revision		Revision as of 07:42, 15 September 2025
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	{\|class="wikitable" style="margin:aut		{\|class="wikitable" style="margin:aut
	! NVT ensemble !! Nose-Hoover legacy !! Andersen ~~!! Langevin~~ !! Nose-Hoover !! Multiple Andersen		! NVT ensemble !! Nose-Hoover legacy !! Andersen !! Nose-Hoover !! Langevin !! Multiple Andersen
	\|-		\|-
	\|{{TAG\|MDALGO}} \|\| style="text-align:center;"\| 0 \|\| style="text-align:center;"\| 1 \|\| style="text-align:center;"\| 2 \|\| style="text-align:center;"\| 3 \|\| style="text-align:center;"\| 13		\|{{TAG\|MDALGO}} \|\| style="text-align:center;"\| 0 \|\| style="text-align:center;"\| 1 \|\| style="text-align:center;"\| 2 \|\| style="text-align:center;"\| 3 \|\| style="text-align:center;"\| 13
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	#INCAR molecular-dynamics tags NVT ensemble		#INCAR molecular-dynamics tags NVT ensemble
	{{TAGBL\|IBRION}} = 0 # choose molecular dynamics		{{TAGBL\|IBRION}} = 0 # choose molecular dynamics
	{{TAGBL\|MDALGO}} = 2 # ~~using Langevin~~ thermostat		{{TAGBL\|MDALGO}} = 2 # use Nose-Hoover thermostat
	{{TAGBL\|ISIF}} = 2 # compute stress tensor but do not change box volume/shape		{{TAGBL\|ISIF}} = 2 # compute stress tensor but do not change box volume/shape
	{{TAGBL\|TEBEG}} = 300 # set temperature		{{TAGBL\|TEBEG}} = 300 # set temperature

Kresse at 07:41, 15 September 2025

2025-09-15T07:41:16Z

← Older revision		Revision as of 07:41, 15 September 2025
Line 11:		Line 11:

	{\|class="wikitable" style="margin:aut		{\|class="wikitable" style="margin:aut
	! NVT ensemble !! Andersen !! Langevin !! Nose-Hoover !! Multiple Andersen		! NVT ensemble !! Nose-Hoover legacy !! Andersen !! Langevin !! Nose-Hoover !! Multiple Andersen
	\|-		\|-
	\|{{TAG\|MDALGO}} \|\| style="text-align:center;"\| 1 \|\| style="text-align:center;"\| 3 \|\| style="text-align:center;"\| ~~0 or 2~~ \|\| style="text-align:center;"\| 13		\|{{TAG\|MDALGO}} \|\| style="text-align:center;"\| 0 \|\| style="text-align:center;"\| 1 \|\| style="text-align:center;"\| 2 \|\| style="text-align:center;"\| 3 \|\| style="text-align:center;"\| 13
	\|- {{TAG\|PSUBSYS}}		\|- {{TAG\|PSUBSYS}}
	\| additional tags to set \|\| style="text-align:center;"\| {{TAG\|ANDERSEN_PROB}} \|\| style="text-align:center;"\| {{TAG\|~~LANGEVIN_GAMMA~~}} \|\| style="text-align:center;"\| {{TAG\|~~SMASS~~}} \|\| style="text-align:center;"\| {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}		\| additional tags to set \|\| style="text-align:center;"\| {{TAG\|SMASS}} \|\| style="text-align:center;"\| {{TAG\|ANDERSEN_PROB}} \|\| style="text-align:center;"\| {{TAG\|SMASS}} \|\| style="text-align:center;"\| {{TAG\|LANGEVIN_GAMMA}} \|\| style="text-align:center;"\| {{TAG\|NSUBSYS}}, {{TAG\|TSUBSYS}}, {{TAG\|PSUBSYS}}
	\|}		\|}

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
Line 36:		Line 36:

	==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
Line 36:		Line 36:

	==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)

← Older revision		Revision as of 21:09, 17 October 2025
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	There are multiple choices of thermostats to control the temperature for the NVT ensemble:		There are multiple choices of thermostats to control the temperature for the NVT ensemble:
	The stochastic [[Andersen thermostat]], [[Langevin thermostat]] and [[CSVR thermostat]], as well as		The stochastic [[Andersen thermostat]], [[Langevin thermostat]] and [[CSVR thermostat]], as well as
	the deterministic [[~~Nose~~-Hoover thermostat]], [[~~Nose~~-Hoover-chain thermostat]] and [[MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats\|Multiple Andersen thermostats]] can be used.		the deterministic [[Nosé-Hoover thermostat]], [[Nosé-Hoover chain thermostat]] and [[MDALGO#MDALGO.3D13:_Multiple_Anderson_thermostats\|Multiple Andersen thermostats]] can be used.
	See table for the corresponding {{TAG\|MDALGO}} setting and related tags.		See table for the corresponding {{TAG\|MDALGO}} setting and related tags.

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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. To enforce constant volume throughout the calculation, set {{TAGO\|ISIF\|3\|op=<}}. In NVT MD runs there is no control over pressure because the volume is fixed. The average value will therefore depend on the initial lattice given in the {{FILE\|POSCAR}} file. It is often desirable to equilibrate the lattice degrees-of-freedom, for example, by running an [[NpT_ensemble\|NpT simulation]] or by performing structure and volume optimization with {{TAGO\|IBRION\|1 or 2}} and setting {{TAGO\|ISIF\|2\|op=>}}. A general guide for molecular-dynamics simulations can be found on the [[Molecular dynamics calculations\|molecular-dynamics]] page.		The additional tags in the column for every thermostat have to be set. For example, the [[Nosé-Hoover thermostat]] needs the additional {{TAG\|SMASS}} tag. To enforce constant volume throughout the calculation, set {{TAGO\|ISIF\|3\|op=<}}. In NVT MD runs there is no control over pressure because the volume is fixed. The average value will therefore depend on the initial lattice given in the {{FILE\|POSCAR}} file. It is often desirable to equilibrate the lattice degrees-of-freedom, for example, by running an [[NpT_ensemble\|NpT simulation]] or by performing structure and volume optimization with {{TAGO\|IBRION\|1 or 2}} and setting {{TAGO\|ISIF\|2\|op=>}}. 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 [[Nosé-Hoover thermostat]]''

	#INCAR molecular-dynamics tags NVT ensemble		#INCAR molecular-dynamics tags NVT ensemble
	{{TAGBL\|IBRION}} = 0 # choose molecular dynamics		{{TAGBL\|IBRION}} = 0 # choose molecular dynamics
	{{TAGBL\|MDALGO}} = 2 # use ~~Nose~~-Hoover thermostat		{{TAGBL\|MDALGO}} = 2 # use Nosé-Hoover thermostat
	{{TAGBL\|ISIF}} = 2 # compute stress tensor but do not change box volume/shape		{{TAGBL\|ISIF}} = 2 # compute stress tensor but do not change box volume/shape
	{{TAGBL\|TEBEG}} = 300 # set temperature		{{TAGBL\|TEBEG}} = 300 # set temperature
	{{TAGBL\|NSW}} = 10000 # number of time steps		{{TAGBL\|NSW}} = 10000 # number of time steps
	{{TAGBL\|POTIM}} = 1.0 # time step in femto seconds		{{TAGBL\|POTIM}} = 1.0 # time step in femto seconds
	{{TAGBL\|SMASS}} = 1.0 # setting the virtual mass for the ~~Nose~~-Hoover thermostat		{{TAGBL\|SMASS}} = 1.0 # setting the virtual mass for the Nosé-Hoover thermostat
	{{NB\|mind\| This {{FILE\|INCAR}} file only contains the parameters for the molecular-dynamics part. The [[Electronic minimization\|electronic minimization]] or the [[Machine-learned force fields\|machine learning]] tags have to be added.}}		{{NB\|mind\| This {{FILE\|INCAR}} file only contains the parameters for the molecular-dynamics part. The [[Electronic minimization\|electronic minimization]] or the [[Machine-learned force fields\|machine learning]] tags have to be added.}}