PSUBSYS: Difference between revisions
Vaspmaster (talk | contribs) (Created page with '{{TAGDEF|PSUBSYS|[real array]}} Description: {{TAG|PSUBSYS}} sets the collision probabilities for the atoms in each atomic subsystem in calculations with multiple Anderson therm…') |
No edit summary |
||
| (3 intermediate revisions by one other user not shown) | |||
| Line 5: | Line 5: | ||
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 | ||
| Line 13: | Line 13: | ||
{{TAG|TSUBSYS}}, | {{TAG|TSUBSYS}}, | ||
{{TAG|MDALGO}} | {{TAG|MDALGO}} | ||
{{sc|PSUBSYS|Examples|Examples that use this tag}} | |||
== References == | == References == | ||
| Line 18: | Line 20: | ||
<ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref> | <ref name="Andersen80">[http://dx.doi.org/10.1063/1.439486 H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).]</ref> | ||
</references> | </references> | ||
---- | ---- | ||
[[Category:INCAR]][[Category: | [[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