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LANGEVIN GAMMA L: Difference between revisions

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Description: {{TAG|LANGEVIN_GAMMA_L}} specifies the friction coefficient (in ps<sup>-1</sup>) for lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
Description: {{TAG|LANGEVIN_GAMMA_L}} specifies the friction coefficient (in ps<sup>-1</sup>) for lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
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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"/> 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.
When running ''NpT'' simulations with a [[MDALGO#LangevinEOM|Langevin thermostat]]{{Cite|allen:book:1991}} ({{TAG|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman|Parrinello and Rahman]],{{Cite|parrinello:prl:1980}}{{Cite|parrinello:jap:1981}} 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.
A fictitious mass for the lattice degrees-of-freedom has to be assigned using the {{TAG|PMASS}} tag.
A fictitious mass for the lattice degrees-of-freedom has to be assigned using the {{TAG|PMASS}} tag.


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== References ==
== 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>


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[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Thermostats]]
[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Thermostats]]

Revision as of 12:18, 10 June 2026

LANGEVIN_GAMMA_L = [Real]
Default: LANGEVIN_GAMMA_L = 0 

Description: LANGEVIN_GAMMA_L specifies the friction coefficient (in ps-1) for lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with -Dtbdyn).

When running NpT simulations with a Langevin thermostat[1] (MDALGO=3), using the method of Parrinello and Rahman,[2][3] the friction coefficient for lattice degrees-of-freedom have to be specified (in ps-1) by means of the LANGEVIN_GAMMA_L-tag. A fictitious mass for the lattice degrees-of-freedom has to be assigned using the PMASS tag.

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

Related tags and articles

LANGEVIN_GAMMA, PMASS, MDALGO

Examples that use this tag

References

  1. ↑ M. P. Allen and D. J. Tildesley, Computer simulation of liquids (Oxford university press: New York, 1991).
  2. ↑ M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
  3. ↑ M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).
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