Projected density of states (PDOS)
For the source code, see pdos.
Example: Silicon
Prepare the inputs
[1]:
from copy import deepcopy
from aiida import load_profile
from aiida.orm import Dict, KpointsData, StructureData, load_code, load_group
from ase.build import bulk
from workgraph_collections.qe.pdos import PdosWorkGraph
load_profile()
atoms = bulk('Si')
structure_si = StructureData(ase=atoms)
pw_code = load_code('pw-7.4@localhost')
dos_code = load_code('dos-7.4@localhost')
projwfc_code = load_code('projwfc-7.4@localhost')
paras = {
'CONTROL': {
'calculation': 'scf',
},
'SYSTEM': {
'ecutwfc': 30,
'ecutrho': 240,
'occupations': 'smearing',
'smearing': 'gaussian',
'degauss': 0.1,
},
}
nscf_paras = deepcopy(paras)
nscf_paras['CONTROL']['calculation'] = 'nscf'
nscf_paras['SYSTEM']['occupations'] = 'tetrahedra'
kpoints = KpointsData()
kpoints.set_kpoints_mesh([3, 3, 3])
nscf_kpoints = KpointsData()
nscf_kpoints.set_kpoints_mesh([10, 10, 10])
#
metadata = {
'options': {
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 1,
},
}
}
pdos_inputs = {
'scf': {
'pw': {
'parameters': Dict(paras),
'metadata': metadata,
},
'kpoints': kpoints,
},
'nscf': {
'pw': {
'parameters': Dict(nscf_paras),
'metadata': metadata,
},
'kpoints': kpoints,
},
'dos': {
'metadata': metadata,
},
'projwfc': {
'metadata': metadata,
},
}
wg = PdosWorkGraph.build_graph(structure=structure_si,
pw_code=pw_code,
dos_code=dos_code,
projwfc_code=projwfc_code,
inputs=pdos_inputs,
pseudo_family='SSSP/1.3/PBEsol/efficiency',
run_scf=True,
)
wg.to_html()
[1]:
Run the WorkGraph
[2]:
wg.run()
09/02/2025 01:37:54 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|continue_workgraph]: tasks ready to run: PwBaseWorkChain
09/02/2025 01:37:56 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 175282
09/02/2025 01:38:05 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175282|PwBaseWorkChain|run_process]: launching PwCalculation<175285> iteration #1
09/02/2025 01:38:13 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175282|PwBaseWorkChain|results]: work chain completed after 1 iterations
09/02/2025 01:38:13 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175282|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
09/02/2025 01:38:14 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|update_task_state]: Task: PwBaseWorkChain, type: WORKCHAIN, finished.
09/02/2025 01:38:23 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|continue_workgraph]: tasks ready to run: PwBaseWorkChain1
09/02/2025 01:38:26 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 175293
09/02/2025 01:38:34 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175293|PwBaseWorkChain|run_process]: launching PwCalculation<175296> iteration #1
09/02/2025 01:38:40 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175293|PwBaseWorkChain|results]: work chain completed after 1 iterations
09/02/2025 01:38:41 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175293|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
09/02/2025 01:38:42 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|update_task_state]: Task: PwBaseWorkChain1, type: WORKCHAIN, finished.
09/02/2025 01:38:50 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|continue_workgraph]: tasks ready to run: generate_dos_parameters,generate_projwfc_parameters
09/02/2025 01:38:52 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|update_task_state]: Task: generate_dos_parameters, type: CALCFUNCTION, finished.
09/02/2025 01:38:53 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|continue_workgraph]: tasks ready to run: DosCalculation,generate_projwfc_parameters
09/02/2025 01:38:56 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|update_task_state]: Task: generate_projwfc_parameters, type: CALCFUNCTION, finished.
09/02/2025 01:38:56 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|continue_workgraph]: tasks ready to run: ProjwfcCalculation
09/02/2025 01:38:59 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|on_wait]: Process status: Waiting for child processes: 175304, 175307
/home/xing/repos/aiidateam/aiida-core/src/aiida/plugins/entry_point.py:351: AiidaDeprecationWarning: The entry point `realhydrogen` is deprecated. Please replace it with `core.realhydrogen`. (this will be removed in v3)
warn_deprecation(f'The entry point `{name}` is deprecated. Please replace it with `core.{name}`.', version=3)
09/02/2025 01:39:16 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|update_task_state]: Task: ProjwfcCalculation, type: CALCJOB, finished.
09/02/2025 01:39:16 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|update_task_state]: Task: DosCalculation, type: CALCJOB, finished.
09/02/2025 01:39:25 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|continue_workgraph]: tasks ready to run:
09/02/2025 01:39:26 PM <1340270> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [175279|WorkGraphEngine|finalize]: Finalize workgraph.
Print the results
[3]:
import matplotlib.pyplot as plt
import numpy as np
#------------------------- Print the output -------------------------
dos_data = wg.outputs.dos.output_dos.value
# pdos_data = wg.tasks['projwfc'].outputs["results"].value.value
# make plots
plt.figure(figsize = (8, 4))
plt.plot(dos_data.get_array("x_array"), dos_data.get_array("y_array_1"), label='total')
# plt.plot(pdos_data['totol']['energy'], pdos_data['totol']['dos'], label='total')
# for file_name, data in pdos_data['atom'].items():
# value = np.array(data)
# plt.plot(value[:, 0], np.sum(value[:, 2:], axis=1), label=file_name[-4:])
plt.yticks([])
plt.xlabel('Energy (eV)')
plt.ylabel('DOS')
plt.legend(frameon=False)
[3]:
<matplotlib.legend.Legend at 0x73c1b168d1d0>
