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]]{{Cite|allen:book:1991}} ({{TAG|MDALGO}}=3), using the method of [[MDALGO#ParrinelloRahman|Parrinello and Rahman]] | 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. | ||
Latest revision as of 12:19, 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.