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:

• Nose-Hoover thermostat
• Nose-Hoover-chain_thermostat

The following table gives an overview of the possible combination of ensembles and thermostats in VASP:

	Thermostat
Ensemble	Andersen	Nose-Hoover	Langevin	NHC	CSVR	Multiple Andersen
Microcanonical (NVE)	MDALGO=1, ANDERSEN_PROB=0.0
Canonical (NVT)	MDALGO=1	MDALGO=2	MDALGO=3	MDALGO=4	MDALGO=5	MDALGO=13
	ISIF=2	ISIF=2	ISIF=2	ISIF=2	ISIF=2	ISIF=2
Isobaric-isothermal (NpT)	not available	not available	MDALGO=3	not available	not available	not available
			ISIF=3
Isoenthalpic-isobaric (NpH)	MDALGO=3, ISIF=3, LANGEVIN_GAMMA=LANGEVIN_GAMMA_L=0.0