- Current version: 0.3.5
- Class: :py
~aiida_fleur.workflows.eos.FleurEosWorkChain
- String to pass to the :py
~aiida.plugins.WorkflowFactory
:fleur.eos
- Workflow type: Technical
- Aim: Vary the cell volume, to fit an equation of states, (Bulk modulus, ...)
Import Example:
from aiida_fleur.workflows.eos import fleur_eos_wc
#or
WorkflowFactory('fleur.eos')
Calculates equation of states for a given crystal structure.
First, an input structure is scaled and a list of scaled structures is constructed. Then, total energies of all the scaled structures are calculated via :py~aiida_fleur.workflows.scf.FleurScfWorkChain
(SCF<scf_wc>
). Finally, resulting total energies are fitted via the Birch–Murnaghan equation of state and the cell volume corresponding to the lowest energy is evaluated. Other fit options are also available.
The :py~aiida_fleur.workflows.eos.FleurEosWorkChain
employs exposed feature of the AiiDA-core, thus inputs for the SCF<scf_wc>
sub-workchain should be passed in the namespace called scf
(see example of usage<example_use_eos>
). Please note that the structure input node is excluded from the scf namespace since the EOS workchain should process input structure before performing energy calculations.
name | type | description | required |
---|---|---|---|
scf | namespace | inputs for nested SCF WorkChain. structure input is excluded | no |
wf_parameters | :py~aiida.orm.Dict |
Settings of the workchain | no |
structure | :py~aiida.orm.StructureData |
input structure | no |
name | type | comment |
---|---|---|
output_eos_wc_para | :py~aiida.orm.Dict |
results of the workchain |
output_eos_wc_structure | :py~aiida.orm.StructureData |
Crystal structure with the volume of the lowest total energy |
from aiida_fleur.tools.graph_fleur import draw_graph draw_graph(49670)
Single node
from aiida_fleur.tools.plot import plot_fleur plot_fleur(49670)Multi node
from aiida_fleur.tools.plot import plot_fleur plot_fleur(eos_pk_list)
code/tutorial_submit_eos.py
Total energy check:
The workflow quickly checks the behavior of the total energy for outliers. Which might occur, because the chosen FLAPW parameters might not be good for all volumes. Also local Orbital setup and so on might matter.
- Not enough points for fit
- Some calculations did not converge
- Volume ground state does not lie in the calculated interval, interval refinement
A list of implemented exit codes<exit_codes>
:
Code | Meaning |
---|---|
230 | Invalid workchain parameters |