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

• Fleur structure optimization Base workchain

  • Description/Purpose

  • Error handling

  • Example usage

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.