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Fleur structure optimization workchain

  • Current version: 0.1.2
  • Class: :py~aiida_fleur.workflows.relax.FleurRelaxWorkChain
  • String to pass to the :py~aiida.plugins.WorkflowFactory: fleur.relax
  • Workflow type: Technical
  • Aim: Structure optimization of a given structure
  • Computational demand: Several :py~aiida_fleur.workflows.scf.FleurScfWorkChain
  • Database footprint: Output node with information, full provenance, ~ 10+10*FLEUR Jobs nodes

Import Example:

from aiida_fleur.workflows.relax import FleurRelaxWorkChain
#or
WorkflowFactory('fleur.relax')

Description/Purpose

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

Uses :py~aiida_fleur.workflows.scf.FleurScfWorkChain to converge forces first, checks if the largest force is smaller than the threshold. If the largest force is bigger, submits a new :py~aiida_fleur.workflows.scf.FleurScfWorkChain for next step structure proposed by FLEUR.

All structure optimization routines implemented in the FLEUR code, the workchain only wraps it.

Input nodes

The FleurSSDispWorkChain employs exposed feature of the AiiDA, thus inputs for the nested SCF<scf_wc> workchain should be passed in the namespace scf.

name type description required
scf namespace inputs for nested SCF WorkChain yes
wf_parameters :py~aiida.orm.Dict Settings of the workchain no

Workchain parameters and its defaults

  • wf_parameters: :py~aiida.orm.Dict - Settings of the workflow behavior. All possible keys and their defaults are listed below:

    code/relax_parameters.py

Output nodes

  • out: :py~aiida.orm.Dict - Information of workflow results
  • optimized_structure: :py~aiida.orm.StructureData - Optimized structure

Layout

Geometry optimization workchain always submits SCF WC using inputs given in the scf namespace. Thus one can start with a structure, FleurinpData or converged/not-fully-converged charge density.

Output nodes

name type comment
out :py~aiida.orm.Dict results of the workchain
optimized_structure :py~aiida_fleur.data.fleurinp.FleurinpData FleurinpData that was used (after all modifications)

For now output node contains the minimal amount of information. The content can be easily extended on demand, please contact to developers for request.

# this is a content of out output node
{
    "errors": [],
    "force": [
        0.03636428
    ],
    "force_iter_done": 1,
    "info": [],
    "initial_structure": "181c1e8d-3c56-4009-b0bb-e8b76cb417e2",
    "warnings": [],
    "workflow_name": "FleurRelaxWorkChain",
    "workflow_version": "0.1.0"
}

Error handling

A list of implemented exit codes:

+-----------+----------------------------------------------------------| Code | Meaning | +-----------+----------------------------------------------------------| 350 | The workchain execution did not lead to | | | relaxation criterion. Thrown in the very | | | end of the workchain. | +-----------+---------------------------------------------------------+ | 351 | SCF Workchains failed for some reason. | +-----------+---------------------------------------------------------+ | 352 | Found no relaxed structure info in the output of SCF | +-----------+---------------------------------------------------------+ | 353 | Found no SCF output | +-----------+---------------------------------------------------------+ | 354 | Force is small, switch to BFGS | +-----------+---------------------------------------------------------+

Exit codes duplicating FleurCalculation exit codes:

Exit code Reason
311 FLEUR calculation failed because atoms spilled to the vacuum
313 Overlapping MT-spheres during relaxation

Example usage

code/relax_submission.py