Bands Structure

For the source code, see bands.

Introduction

Visualizing the WorkGraph Builder

from workgraph_collections.qe.bands import bands_workgraph
from aiida import load_profile
load_profile()

task = bands_workgraph.task()
task.to_html()

Visualizing the WorkGraph

from workgraph_collections.qe.bands import bands_workgraph
from aiida import load_profile
load_profile()

wg = bands_workgraph(run_relax=True)
wg.to_html()

Example: Silicon band structure

Prepare the inputs and submit the workflow

from copy import deepcopy
from aiida import load_profile
from aiida.orm import Dict, KpointsData, StructureData, load_code
from ase.build import bulk
from workgraph_collections.qe.bands import bands_workgraph

load_profile()

atoms = bulk('Si')
structure_si = StructureData(ase=atoms)

pw_code = load_code('qe-7.2-pw@localhost')
scf_paras = {
    'CONTROL': {
        'calculation': 'scf',
    },
    'SYSTEM': {
        'ecutwfc': 30,
        'ecutrho': 240,
        'occupations': 'smearing',
        'smearing': 'gaussian',
        'degauss': 0.1,
    },
}
relax_paras = deepcopy(scf_paras)
relax_paras['CONTROL']['calculation'] = 'vc-relax'
bands_paras = deepcopy(scf_paras)
bands_paras['CONTROL']['calculation'] = 'bands'

kpoints = KpointsData()
kpoints.set_kpoints_mesh([3, 3, 3])
#
metadata = {
    'options': {
        'resources': {
            'num_machines': 1,
            'num_mpiprocs_per_machine': 4,
        },
    }
}

bands_inputs = {
    'relax': {
        'base': {
            'pw': {
                'parameters': Dict(relax_paras),
                'metadata': metadata,
            },
            'kpoints': kpoints,
        },
    },
    'scf': {
        'pw': {
            'parameters': Dict(scf_paras),
            'metadata': metadata,
        },
        'kpoints': kpoints,
    },
    'bands': {
        'pw': {
            'parameters': Dict(bands_paras),
            'metadata': metadata,
        },
        'kpoints': kpoints,
    },
}

wg = bands_workgraph(
    structure=structure_si,
    code=pw_code,
    inputs=bands_inputs,
    pseudo_family='SSSP/1.3/PBEsol/efficiency',
    run_relax=True,
    bands_kpoints_distance=0.1,
)
#------------------------- Submit the calculation -------------------
wg.submit(wait=True, timeout=300)

WorkGraph process created, PK: 19490

<WorkChainNode: uuid: fa74378a-b8ea-42f9-8882-ab75a313cd84 (pk: 19490) (aiida_workgraph.engine.workgraph.WorkGraphEngine)>

Plot the band structure

from workgraph_collections.qe.utils import plot_bandstructure

bands = wg.tasks["bands"].outputs["output_band"].value
plot_bandstructure(bands)

(<Figure size 640x480 with 1 Axes>, <AxesSubplot:ylabel='Dispersion (eV)'>)