Category:Thermostats
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:
- Andersen thermostat
- Langevin thermostat (only available within NpT ensemble)
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 Multiple Andersen Microcanonical (NVE) MDALGO=1, ANDERSEN_PROB=0.0 Canonical (NVT) MDALGO=1 MDALGO=2 MDALGO=3 MDALGO=13 ISIF=2 ISIF=2 ISIF=2 ISIF=2 Isobaric-isothermal (NpT) not available not available MDALGO=3 not available ISIF=3 Isoenthalpic-isobaric (NpH) MDALGO=3, ISIF=3, LANGEVIN_GAMMA=LANGEVIN_GAMMA_L=0.0
Pages in category "Thermostats"
The following 17 pages are in this category, out of 17 total.