LANGEVIN GAMMA: Difference between revisions
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Description: {{TAG|LANGEVIN_GAMMA}} specifies the friction coefficients for the Langevin thermostat (in case VASP was compiled with -Dtbdyn). | Description: {{TAG|LANGEVIN_GAMMA}} specifies the friction coefficients for the Langevin thermostat (in case VASP was compiled with -Dtbdyn). | ||
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When using a [[MDALGO#LangevinEOM|Langevin thermostat]]<ref name="Allen91"/> ({{TAG|MDALGO}}=3), the friction coefficients γ for the atomic degrees-of-freedom are specified using the {{TAG|LANGEVIN_GAMMA}}-tag. | |||
One has to specify a separate friction coefficient for each of the NTYP atomic species found on the {{FILE|POTCAR}}-file. | One has to specify a separate friction coefficient for each of the NTYP atomic species found on the {{FILE|POTCAR}}-file. | ||
Revision as of 15:35, 24 April 2014
LANGEVIN_GAMMA = [Real array]
Default: LANGEVIN_GAMMA = NTYP×0.0
Description: LANGEVIN_GAMMA specifies the friction coefficients for the Langevin thermostat (in case VASP was compiled with -Dtbdyn).
When using a Langevin thermostat[1] (MDALGO=3), the friction coefficients γ for the atomic degrees-of-freedom are specified using the LANGEVIN_GAMMA-tag.
One has to specify a separate friction coefficient for each of the NTYP atomic species found on the POTCAR-file.
Related Tags and Sections
References
- ↑ M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.