Bands Structure
For the source code, see bands.
Example: Silicon
Prepare the inputs and submit the workflow
[1]:
from ase.build import bulk
from aiida import load_profile
from copy import deepcopy
from workgraph_collections.ase.espresso.bands import BandsWorkgraph
from aiida_pythonjob.config import config
# allow pickle
config["allow_pickle"] = True
load_profile()
atoms = bulk('Si')
metadata = {
"options": {
'prepend_text' : """eval "$(conda shell.posix hook)"
conda activate aiida
export OMP_NUM_THREADS=1
""",
}
}
pseudopotentials = {"Si": "Si.pbe-nl-rrkjus_psl.1.0.0.UPF"}
pseudo_dir = "/home/xing/data/ase/espresso_pseudo"
# pseudo_dir = "/home/wang_x3/datas/pseudos/psl"
scf_input_data = {
"control": {"calculation": "scf",
},
"system": {"ecutwfc": 30, "ecutrho": 240,
"occupations": "smearing",
"degauss": 0.01,
"smearing": "cold"
},
}
relax_input_data = deepcopy(scf_input_data)
relax_input_data["control"].update({"calculation": "vc-relax"})
bands_input_data = deepcopy(scf_input_data)
bands_input_data["control"].update({"calculation": "bands"})
inputs = {
"relax": {
"input_data": relax_input_data,
"kpts": [4, 4, 4],
"computer": "localhost",
"metadata": metadata
},
"scf": {
"input_data": scf_input_data,
"kpts": [4, 4, 4],
"computer": "localhost",
"metadata": metadata
},
"bands": {
"input_data": bands_input_data,
"computer": "localhost",
"metadata": metadata
},
}
#------------------------- Set the inputs -------------------------
wg = BandsWorkgraph.build_graph(atoms=atoms,
pw_command="mpirun -np 1 pw.x",
pseudopotentials=pseudopotentials,
pseudo_dir=pseudo_dir,
inputs=inputs,
density=10,
run_relax=True,
run_scf=True,
)
wg.to_html()
[1]:
Run the workgraph:
[2]:
wg.run()
09/03/2025 09:32:44 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator
09/03/2025 09:32:45 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 178890
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 178890
09/03/2025 09:33:04 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|update_task_state]: Task: pw_calculator, type: PYTHONJOB, finished.
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|update_task_state]: Task: pw_calculator, type: PYTHONJOB, finished.
09/03/2025 09:33:06 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator1,find_kpoint_path
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator1,find_kpoint_path
INFO:aiida_pythonjob.decorator:Executing process function, current stack status: 47 frames of 3000
09/03/2025 09:33:08 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|update_task_state]: Task: find_kpoint_path, type: PYFUNCTION, finished.
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|update_task_state]: Task: find_kpoint_path, type: PYFUNCTION, finished.
09/03/2025 09:33:08 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|continue_workgraph]: tasks ready to run:
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|continue_workgraph]: tasks ready to run:
09/03/2025 09:33:08 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 178904
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 178904
09/03/2025 09:33:17 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|update_task_state]: Task: pw_calculator1, type: PYTHONJOB, finished.
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|update_task_state]: Task: pw_calculator1, type: PYTHONJOB, finished.
09/03/2025 09:33:20 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator2
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|continue_workgraph]: tasks ready to run: pw_calculator2
09/03/2025 09:33:21 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 178924
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 178924
09/03/2025 09:33:34 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|update_task_state]: Task: pw_calculator2, type: PYTHONJOB, finished.
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|update_task_state]: Task: pw_calculator2, type: PYTHONJOB, finished.
09/03/2025 09:33:36 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|continue_workgraph]: tasks ready to run:
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|continue_workgraph]: tasks ready to run:
09/03/2025 09:33:36 PM <374217> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [178886|WorkGraphEngine|finalize]: Finalize workgraph.
REPORT:aiida.orm.nodes.process.workflow.workchain.WorkChainNode:[178886|WorkGraphEngine|finalize]: Finalize workgraph.
Plot the band structure
[3]:
from ase.spectrum.band_structure import BandStructure
import numpy as np
data = wg.outputs.bands.band.value.value
eigenvalues = np.array([np.array(data['bands']['energies'])])
kpts = wg.outputs.kpoints_path.value.value
bs = BandStructure(path=kpts, energies=eigenvalues)
bs.plot()
[3]:
<Axes: ylabel='energies [eV]'>
