LANGEVIN_GAMMA_L

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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.

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).

[Allen91-1] M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.

[Parrinello80-2] M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).

[Parrinello81-3] M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).

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References