LANGEVIN GAMMA L: Difference between revisions
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Description: {{TAG|LANGEVIN_GAMMA_L}} specifies the friction coefficient for lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with -Dtbdyn). | Description: {{TAG|LANGEVIN_GAMMA_L}} specifies the friction coefficient for lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with -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]], the friction coefficient for lattice degrees-of-freedom have to be specified 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 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. | ||
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<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="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> | </references> | ||
Revision as of 16:32, 24 April 2014
LANGEVIN_GAMMA_L = [Real]
Default: LANGEVIN_GAMMA_L = 0
Description: LANGEVIN_GAMMA_L specifies the friction coefficient 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 by means of the LANGEVIN_GAMMA_L-tag.
The friction coefficients γ for the atomic degrees-of-freedom are specified using the LANGEVIN_GAMMA-tag.
Related Tags and Sections
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).