PSUBSYS: Difference between revisions
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Revision as of 17:20, 15 February 2019
PSUBSYS = [real array]
Description: PSUBSYS sets the collision probabilities for the atoms in each atomic subsystem in calculations with multiple Anderson thermostats (in case VASP was compiled with -Dtbdyn).
Up to three user-defined atomic subsystems may be coupled with independent Andersen thermostats[1] (MDALGO=13).
The collision probabilities for the atoms in each atomic subsystem is set by means of the PSUBSYS-tag (one has to specify one number for each subsystem).
Note: 0 ≤ PSUBSYS ≤ 1