LANGEVIN GAMMA L: Difference between revisions
No edit summary |
No edit summary |
||
| (4 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|LANGEVIN_GAMMA_L|[Real]|0}} | {{DISPLAYTITLE:LANGEVIN_GAMMA_L}}{{TAGDEF|LANGEVIN_GAMMA_L|[Real]|0}} | ||
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]]). | ||
---- | ---- | ||
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]]<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. | ||
A fictitious mass for the lattice degrees-of-freedom has to be assigned using the {{TAG|PMASS}} | A fictitious mass for the lattice degrees-of-freedom has to be assigned using the {{TAG|PMASS}} 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. | ||
== Related | == Related tags and articles == | ||
{{TAG|LANGEVIN_GAMMA}}, | {{TAG|LANGEVIN_GAMMA}}, | ||
{{TAG|PMASS}}, | {{TAG|PMASS}}, | ||
| Line 23: | Line 23: | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Molecular | [[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Thermostats]] | ||
Latest revision as of 08:29, 20 October 2023
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
References
- ↑ M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.
- ↑ M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
- ↑ M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).