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

# NVE ensemble

From Vaspwiki

Jump to navigationJump to searchThe 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