Requests for technical support from the VASP group should be posted in the VASP-forum.

Category:Ensembles

From Vaspwiki
Jump to navigation Jump to search

This category stores the main tags and pages related to ensembles.

The following table gives an overview of the possible combination of ensembles and thermostats in VASP:

Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=1, ANDERSEN_PROB=0.0
NVT MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=13
ISIF=2 ISIF=2 ISIF=2 ISIF=2
NpT not available not available MDALGO=3 not available
ISIF=3
NpH MDALGO=3, ISIF=3, LANGEVIN_GAMMA_L=0.0