Fleur structure optimization Base workchain

  • Current version: 0.1.0

  • Class: ~aiida_fleur.workflows.base_relax.FleurBaseRelaxWorkChain

  • String to pass to the WorkflowFactory(): fleur.base_relax

  • Workflow type: Technical

  • Aim: Stable execution of FleurRelaxWorkChain

Import Example:

from aiida_fleur.workflows.base_relax import FleurBaseRelaxWorkChain


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.