PSUBSYS: Difference between revisions
No edit summary |
No edit summary |
||
| Line 21: | Line 21: | ||
</references> | </references> | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Molecular Dynamics]] | [[Category:INCAR]][[Category:Molecular Dynamics]] | ||
Revision as of 10:42, 19 April 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