PSUBSYS: Difference between revisions
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Up to three user-defined atomic subsystems may be coupled with independent Andersen thermostats<ref name="Andersen80"/> ({{TAG|MDALGO}}=13). | Up to three user-defined atomic subsystems may be coupled with independent Andersen thermostats<ref name="Andersen80"/> ({{TAG|MDALGO}}=13). | ||
The collision probabilities for the atoms in each atomic subsystem is set by means of the {{TAG|PSUBSYS}} | The collision probabilities for the atoms in each atomic subsystem is set by means of the {{TAG|PSUBSYS}} tag (one has to specify one number for each subsystem). | ||
Note: 0 ≤ {{TAG|PSUBSYS}} ≤ 1 | Note: 0 ≤ {{TAG|PSUBSYS}} ≤ 1 | ||
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[[Category:INCAR]][[Category:Molecular | [[Category:INCAR tag]][[Category:Molecular dynamics]] | ||
Latest revision as of 14:23, 7 April 2022
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