PMASS - Revision history

Singraber at 22:43, 9 November 2023

2023-11-09T22:43:33Z

← Older revision		Revision as of 22:43, 9 November 2023
Line 3:		Line 3:
	Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler options#-Dtbdyn\|-Dtbdyn]]).		Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler options#-Dtbdyn\|-Dtbdyn]]).
	----		----
	When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[~~MDALGO#ParrinelloRahman~~\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}} tag.		When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[NpT_ensemble\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}} tag.
	The friction coefficient for lattice degrees-of-freedom have to be specified (in ps<sup>-1</sup>) by means of the {{TAG\|LANGEVIN_GAMMA_L}} tag.		The friction coefficient for lattice degrees-of-freedom have to be specified (in ps<sup>-1</sup>) by means of the {{TAG\|LANGEVIN_GAMMA_L}} tag.

Kresse at 13:52, 11 April 2023

2023-04-11T13:52:18Z

← Older revision		Revision as of 13:52, 11 April 2023
Line 8:		Line 8:
	The friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG\|LANGEVIN_GAMMA}} tag.		The friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG\|LANGEVIN_GAMMA}} tag.

	The optimal setting for {{TAG\|PMASS}} depends very much on the particular system at hand and can be considered as a compromise between two opposing factors: too large values lead to very slow variation of lattice degrees of freedom (and hence the sampling becomes inefficient) while too small value can lead to too large geometric changes in a MD step and hence may cause numerical problems. We strongly recommend to make careful tests with various settings before performing the production run.		The optimal setting for {{TAG\|PMASS}} depends very much on the particular system at hand and can be considered as a compromise between two opposing factors: too large values lead to very slow variation of lattice degrees of freedom (and hence the sampling becomes inefficient) while too small value can lead to too large geometric changes in an MD step and hence may cause numerical problems. We strongly recommend to make careful tests with various settings before performing the production run.

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

Huebsch at 14:22, 7 April 2022

2022-04-07T14:22:59Z

← Older revision		Revision as of 14:22, 7 April 2022
Line 3:		Line 3:
	Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler options#-Dtbdyn\|-Dtbdyn]]).		Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler options#-Dtbdyn\|-Dtbdyn]]).
	----		----
	When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}}-tag.		When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}} tag.
	The friction coefficient for lattice degrees-of-freedom have to be specified (in ps<sup>-1</sup>) by means of the {{TAG\|LANGEVIN_GAMMA_L}}-tag.		The friction coefficient for lattice degrees-of-freedom have to be specified (in ps<sup>-1</sup>) by means of the {{TAG\|LANGEVIN_GAMMA_L}} tag.

	The friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG\|LANGEVIN_GAMMA}}-tag.		The friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG\|LANGEVIN_GAMMA}} tag.

	The optimal setting for {{TAG\|PMASS}} depends very much on the particular system at hand and can be considered as a compromise between two opposing factors: too large values lead to very slow variation of lattice degrees of freedom (and hence the sampling becomes inefficient) while too small value can lead to too large geometric changes in a MD step and hence may cause numerical problems. We strongly recommend to make careful tests with various settings before performing the production run.		The optimal setting for {{TAG\|PMASS}} depends very much on the particular system at hand and can be considered as a compromise between two opposing factors: too large values lead to very slow variation of lattice degrees of freedom (and hence the sampling becomes inefficient) while too small value can lead to too large geometric changes in a MD step and hence may cause numerical problems. We strongly recommend to make careful tests with various settings before performing the production run.

Huebsch at 14:21, 7 April 2022

2022-04-07T14:21:59Z

← Older revision		Revision as of 14:21, 7 April 2022
Line 1:		Line 1:
	{{TAGDEF\|PMASS\|[Real]\|1000}}		{{TAGDEF\|PMASS\|[Real]\|1000}}

	Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[~~Precompiler_flags~~\|-Dtbdyn]]).		Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler options#-Dtbdyn\|-Dtbdyn]]).
	----		----
	When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}}-tag.		When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}}-tag.
Line 10:		Line 10:
	The optimal setting for {{TAG\|PMASS}} depends very much on the particular system at hand and can be considered as a compromise between two opposing factors: too large values lead to very slow variation of lattice degrees of freedom (and hence the sampling becomes inefficient) while too small value can lead to too large geometric changes in a MD step and hence may cause numerical problems. We strongly recommend to make careful tests with various settings before performing the production run.		The optimal setting for {{TAG\|PMASS}} depends very much on the particular system at hand and can be considered as a compromise between two opposing factors: too large values lead to very slow variation of lattice degrees of freedom (and hence the sampling becomes inefficient) while too small value can lead to too large geometric changes in a MD step and hence may cause numerical problems. We strongly recommend to make careful tests with various settings before performing the production run.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|LANGEVIN_GAMMA_L}},		{{TAG\|LANGEVIN_GAMMA_L}},
	{{TAG\|LANGEVIN_GAMMA}},		{{TAG\|LANGEVIN_GAMMA}},
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	----		----

	[[Category:INCAR]][[Category:Molecular ~~Dynamics~~]]		[[Category:INCAR tag]][[Category:Molecular dynamics]]

Karsai at 10:41, 19 April 2019

2019-04-19T10:41:10Z

← Older revision		Revision as of 10:41, 19 April 2019
Line 24:		Line 24:
	{{sc\|PMASS\|Examples\|Examples that use this tag}}		{{sc\|PMASS\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Molecular Dynamics]]		[[Category:INCAR]][[Category:Molecular Dynamics]]

Karsai at 17:20, 15 February 2019

2019-02-15T17:20:19Z

← Older revision		Revision as of 17:20, 15 February 2019
Line 26:		Line 26:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Dynamics]]		[[Category:INCAR]][[Category:Molecular Dynamics]]

Karsai at 11:09, 20 March 2017

2017-03-20T11:09:07Z

← Older revision		Revision as of 11:09, 20 March 2017
Line 22:		Line 22:
	</references>		</references>

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

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

Vaspmaster at 13:49, 28 April 2014

2014-04-28T13:49:14Z

← Older revision		Revision as of 13:49, 28 April 2014
Line 1:		Line 1:
	{{TAGDEF\|PMASS\|[Real]\|1000}}		{{TAGDEF\|PMASS\|[Real]\|1000}}

	Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with -Dtbdyn).		Description: {{TAG\|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler_flags\|-Dtbdyn]]).
	----		----
	When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}}-tag.		When running ''NpT'' simulations with a [[MDALGO#LangevinEOM\|Langevin thermostat]]<ref name="Allen91"/> ({{TAG\|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman\|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG\|PMASS}}-tag.

Vaspmaster at 08:54, 25 April 2014

2014-04-25T08:54:49Z

← Older revision		Revision as of 08:54, 25 April 2014
Line 7:		Line 7:

	The friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG\|LANGEVIN_GAMMA}}-tag.		The friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG\|LANGEVIN_GAMMA}}-tag.

			The optimal setting for {{TAG\|PMASS}} depends very much on the particular system at hand and can be considered as a compromise between two opposing factors: too large values lead to very slow variation of lattice degrees of freedom (and hence the sampling becomes inefficient) while too small value can lead to too large geometric changes in a MD step and hence may cause numerical problems. We strongly recommend to make careful tests with various settings before performing the production run.

	== Related Tags and Sections ==		== Related Tags and Sections ==

Vaspmaster: Created page with '{{TAGDEF|PMASS|[Real]|1000}} Description: {{TAG|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP …'

2014-04-25T08:53:37Z

Created page with '{{TAGDEF|PMASS|[Real]|1000}} Description: {{TAG|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP …'

New page

{{TAGDEF|PMASS|[Real]|1000}}

Description: {{TAG|PMASS}} assigns a fictitious mass (in amu) to the lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with -Dtbdyn).
----
When running ''NpT'' simulations with a [[MDALGO#LangevinEOM|Langevin thermostat]]<ref name="Allen91"/> ({{TAG|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman|Parrinello and Rahman]],<ref name="Parrinello80"/><ref name="Parrinello81"/> a fictitious mass (in amu) for the lattice degrees-of-freedom has to be assigned using the {{TAG|PMASS}}-tag.
The friction coefficient for lattice degrees-of-freedom have to be specified (in ps<sup>-1</sup>) by means of the {{TAG|LANGEVIN_GAMMA_L}}-tag.

The friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG|LANGEVIN_GAMMA}}-tag.

== Related Tags and Sections ==
{{TAG|LANGEVIN_GAMMA_L}},
{{TAG|LANGEVIN_GAMMA}},
{{TAG|MDALGO}}

== References ==
<references>
<ref name="Allen91">M. P. Allen and D. J. Tildesley, ''Computer simulation of liquids'', Oxford university press: New York, 1991.</ref>
<ref name="Parrinello80">[http://dx.doi.org/10.1103/PhysRevLett.45.1196 M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).]</ref>
<ref name="Parrinello81">[http://dx.doi.org/10.1063/1.328693 M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).]</ref>
</references>

----
[[The_VASP_Manual|Contents]]

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