MatPesStaticFlowMaker

class atomate2.vasp.flows.matpes.MatPesStaticFlowMaker(name='MatPES static flow', static1=<factory>, static2=<factory>, static3=<factory>)[source]

Bases: Maker

MatPES flow doing a GGA static followed by meta-GGA static.

Uses the GGA WAVECAR to speed up electronic convergence on the meta-GGA static.

Parameters:

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

  • static1 (.BaseVaspMaker) – Maker to generate the first VASP static.

  • static2 (.BaseVaspMaker) – Maker to generate the second VASP static.

  • static3 (.BaseVaspMaker or None) – Maker to generate the optional third VASP static. Defaults to GGA static with +U corrections if structure contains elements with +U corrections, else to None.

make(structure, prev_dir=None)[source]

Create a flow with MatPES statics.

By default, a PBE static is followed by an r2SCAN static and optionally a PBE+U static if the structure contains elements with +U corrections. The PBE static is run with LWAVE=True so its WAVECAR can be passed as a pre-conditioned starting point to both the r2SCAN static and the PBE+U static.

Parameters:

  • structure (.Structure) – A pymatgen structure object.

  • prev_dir (str or Path or None) – A previous VASP calculation directory to copy output files from.

Returns:

A flow containing 2 or 3 statics.

Return type:

Flow