MPGGAEosDoubleRelaxMaker#

class atomate2.vasp.flows.eos.MPGGAEosDoubleRelaxMaker(name='MP GGA EOS double relax', relax_maker1=<factory>, relax_maker2=<factory>)[source]#

Bases: DoubleRelaxMaker

Workflow to generate initial MP PBE-GGA double relaxation for EOS fitting.

Parameters:

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

  • relax_maker1 (.BaseVaspMaker) – Maker to use to generate the first relaxation.

  • relax_maker2 (.BaseVaspMaker) – Maker to use to generate the second relaxation.

  • NB (WAVECARs are copied over to speed up calculation) –