LANGEVIN GAMMA: Difference between revisions
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{{TAGDEF|LANGEVIN_GAMMA|[Real array]| | {{TAGDEF|LANGEVIN_GAMMA|[Real array]|NTYP×0.0}} | ||
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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The [[MDALGO#LangevinEOM|Langevin thermostat]]<ref name="Allen91"/> ({{TAG|MDALGO}}=3) | The friction coefficients γ for the atomic degrees-of-freedom of the[[MDALGO#LangevinEOM|Langevin thermostat]]<ref name="Allen91"/> ({{TAG|MDALGO}}=3), 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. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 15:34, 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).
The friction coefficients γ for the atomic degrees-of-freedom of theLangevin thermostat[1] (MDALGO=3), 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 POTCAR-file.
Related Tags and Sections
References
- ↑ M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.