Skip to content

Latest commit

 

History

History
37 lines (25 loc) · 930 Bytes

base_relax_wc.rst

File metadata and controls

37 lines (25 loc) · 930 Bytes

Fleur structure optimization Base workchain

  • Current version: 0.1.0
  • Class: ~aiida_fleur.workflows.base_relax.FleurBaseRelaxWorkChain
  • String to pass to the :py~aiida.plugins.WorkflowFactory: fleur.base_relax
  • Workflow type: Technical
  • Aim: Stable execution of :py~aiida_fleur.workflows.relax.FleurRelaxWorkChain

Import Example:

from aiida_fleur.workflows.base_relax import FleurBaseRelaxWorkChain
#or
WorkflowFactory('fleur.base_relax')

Description/Purpose

Optimizes the structure in a way the largest force is lower than a given threshold.

Wraps :ref:'relax_wc' and thus has the same input/output nodes.

Error handling

A list of implemented error handlers:

To be documented.

Example usage

To be documented.