Category:Thermostats

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Thermostats are used in molecular-dynamics calculations within the NVT ensemble and NpT ensemble in order to apply a certain temperature to the ionic degrees of freedom.

Choose between stochastic thermostats:

and deterministic thermostats:

Mind: All 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