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NVT ensemble

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The NVT (or canonical) ensemble is selected by setting ISIF=2 in the INCAR file and specifying a thermostat via the tag MDALGO.

The following table shows the possible ensemble and thermostat combinations in VASP:

Thermostat
Ensemble Andersen Nose-Hoover Langevin Multiple Andersen
NVE MDALGO=0, SMASS=-3
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