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
Contents
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.