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

NpH ensemble

From Vaspwiki
Jump to navigationJump to search

The NpH ensemble can be obtained in the following way:


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