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The microcanonical or NVE ensemble can be obtained in the following ways:
- Set SMASS=-3 and specifying MDALGO=2 (or 0).
- Set ANDERSEN_PROB=0.0 while using the Andersen thermostat (MDALGO=1). This is a special case for the thermostat where the probability of collision with the heat bath is set to zero, which enables a fully correct sampling of the microcanonical ensemble.
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