MPMorphFastQuenchVaspMDMaker

class atomate2.vasp.flows.mpmorph.MPMorphFastQuenchVaspMDMaker(production_md_maker=<factory>, name='MP Morph VASP MD Maker Fast Quench', equilibrium_volume_maker=<factory>, quench_maker=<factory>)[source]

Bases: MPMorphVaspMDMaker

VASP MPMorph flow including multiple production runs and slow quench.

Calculates the equilibrium volume of a structure at a given temperature. A convergence fitting for the volume and finally a production run at a given temperature. Runs a “Fast Quench” at 0K using a double relaxation plus static.

Check atomate2.common.flows.mpmorph for MPMorphMDMaker

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • equilibrium_volume_maker (EquilibriumVolumeMaker) – MDMaker to generate the equilibrium volumer searcher; inherits from EquilibriumVolumeMaker and MDMaker (VASP)

  • production_md_maker (BaseMPMorphMDMaker) – MDMaker to generate the production run(s); inherits from MDMaker (VASP) or MultiMDMaker.

  • quench_maker (FastQuenchVaspMaker) – FastQuenchVaspMaker - MDMaker that quenches structure from high temperature to 0K. Check atomate2.vasp.jobs.mpmorph for FastQuenchVaspMaker.