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LANGEVIN_GAMMA = [Real array]
Default: LANGEVIN_GAMMA = NTYP×0
One has to specify a separate friction coefficient for each of the NTYP atomic species found on the POTCAR-file.
Consider a system consisting of 16 hydrogen and 48 silicon atoms. Suppose that eight silicon atoms are considered to be Langevin atoms and the remaining 32 Si atoms are either fixed or Newtonian atoms. The Langevin and Newtonian (or fixed) atoms should be considered as different species, i.e., the POSCAR-file should contain the line like this:
Si H Si 40 16 8
As only the final eight Si atoms are considered to be Langevin atoms, the INCAR-file should contain the following line defining the friction coefficients:
LANGEVIN_GAMMA = 0.0 0.0 10.0
i.e., for all non-Langevin atoms, γ should be set to zero.
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- ↑ M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.