LANGEVIN GAMMA: Difference between revisions

Revision as of 16:37, 24 April 2014

LANGEVIN_GAMMA = [Real array]
Default: LANGEVIN_GAMMA = NTYP×0

Description: LANGEVIN_GAMMA specifies the friction coefficients (in ps^-1) for atomic degrees-of-freedom when using a 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 (in ps^-1) 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

LANGEVIN_GAMMA_L, MDALGO

References

↑ M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.

Contents

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

[1]

@@ Line 1: / Line 1: @@
 {{TAGDEF|LANGEVIN_GAMMA|[Real array]|NTYP&times;0}}
-Description: {{TAG|LANGEVIN_GAMMA}} specifies the friction coefficients for atomic degrees-of-freedom when using a Langevin thermostat (in case VASP was compiled with -Dtbdyn).
+Description: {{TAG|LANGEVIN_GAMMA}} specifies the friction coefficients (in ps<sup>-1</sup>) for atomic degrees-of-freedom when using a Langevin thermostat (in case VASP was compiled with -Dtbdyn).
 ----
-When using a [[MDALGO#LangevinEOM|Langevin thermostat]]<ref name="Allen91"/> ({{TAG|MDALGO}}=3), the friction coefficients &gamma; for the atomic degrees-of-freedom are specified using the {{TAG|LANGEVIN_GAMMA}}-tag.
+When using a [[MDALGO#LangevinEOM|Langevin thermostat]]<ref name="Allen91"/> ({{TAG|MDALGO}}=3), the friction coefficients &gamma; for the atomic degrees-of-freedom are specified (in ps<sup>-1</sup>) 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.