Category:Thermostats

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Revision as of 15:16, 14 April 2023 by Tbucko (talk | contribs)

This category consists of thermostats used in molecular dynamics calculations for the NVT ensemble and NpT ensemble.

The user can choose between stochastic thermostats:

And deterministic:

Mind:All three thermostats are available in the NVT ensemble but currently only the Langevin thermostat is available for the NpT ensemble.

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

Thermostat
Ensemble Andersen Nose-Hoover Langevin NHC CSVR Multiple Andersen
Microcanonical (NVE) MDALGO=1, ANDERSEN_PROB=0.0
Canonical (NVT) MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=4 MDALGO=5 MDALGO=13
ISIF=2 ISIF=2 ISIF=2 ISIF=2 ISIF=2 ISIF=2
Isobaric-isothermal (NpT) not available not available MDALGO=3 not available not available not available
ISIF=3
Isoenthalpic-isobaric (NpH) MDALGO=3, ISIF=3, LANGEVIN_GAMMA=LANGEVIN_GAMMA_L=0.0