MPMorphVaspMDMaker

class atomate2.vasp.flows.mpmorph.MPMorphVaspMDMaker(production_md_maker=<factory>, name='MP Morph VASP MD Maker', equilibrium_volume_maker=<factory>, quench_maker=None)[source]

Bases: MPMorphMDMaker

Base MPMorph flow for amorphous solid equilibration using VASP.

This flow uses NVT molecular dynamics to: (1 - optional) Determine the equilibrium volume of an amorphous

structure via EOS fit.

(2 - optional) Quench the equilibrium volume structure from a higher

temperature down to a lower desired “production” temperature.

  1. Run a production, longer-time MD run in NVT. The production run can be broken up into smaller steps to ensure the simulation does not hit wall time limits.

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)

  • quench_maker (SlowQuenchMaker or FastQuenchMaker or None) – SlowQuenchMaker - MDMaker that quenches structure from high to low temperature FastQuenchMaker - DoubleRelaxMaker + Static that “quenches” structure at 0K

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

classmethod from_temperature_and_steps(temperature, n_steps_convergence=5000, n_steps_production=10000, end_temp=None, md_maker=BaseMPMorphMDMaker, n_steps_per_production_run=None, quench_maker=None)[source]

Create VASP MPMorph flow from a temperature and number of steps.

Parameters:

  • temperature (float) – The (starting) temperature

  • n_steps_convergence (int = 5000) – The number of steps used in MD runs for equilibrating structures.

  • n_steps_production (int = 10000) – The number of steps used in MD production runs.

  • end_temp (float or None) – If a float, the temperature to ramp down to in the production run. If None (default), set to temperature.

  • base_md_maker (Maker) – The Maker used to start MD runs.

  • n_steps_per_production_run (int or None (default)) – If an int, the number of steps to use per production run, using MultiMDMaker to orchestrate chained production runs.

  • quench_maker (SlowQuenchMaker or FastQuenchMaker or None) –

    SlowQuenchMaker - MDMaker that quenches structure from

    high to low temperature

    FastQuenchMaker - DoubleRelaxMaker + Static that “quenches”

    structure at 0K

  • md_maker (Maker)

Return type:

Self