GWConvergenceMaker

class atomate2.aims.flows.gw.GWConvergenceMaker(convergence_field, convergence_steps, name='GW convergence', maker=<factory>, criterion_name='bandgap', epsilon=0.1)[source]

Bases: ConvergenceMaker

A maker to perform a GW workflow with automatic convergence in FHI-aims.

Basically a .ConvergenceMaker with adjusted defaults. Employs the fact that GW calculations in FHI-aims scale as O(N^4) with a large prefactor, which makes running a DFT part for any structure negligible with respect to the GW postprocessing.

Parameters:

  • name (str) – A name for the job

  • maker (.GWMaker) – A maker for the run

  • criterion_name (str) – A name for the convergence criterion. Must be in the run results

  • epsilon (float) – A difference in criterion value for subsequent runs

  • convergence_field (str) – An input parameter that changes to achieve convergence

  • convergence_steps (Iterable) – An iterable of the possible values for the convergence field. If the iterable is depleted and the convergence is not reached, then the job is failed