X-ray photoelectron spectroscopy (XPS)
For the source code, see xps.
Visualizing the WorkGraph Builder
[1]:
from workgraph_collections.qe.xps import xps_workgraph
from aiida import load_profile
load_profile()
task = xps_workgraph.task()
task.to_html()
[1]:
Visualizing the WorkGraph
[2]:
from workgraph_collections.qe.xps import xps_workgraph
from aiida import load_profile
load_profile()
wg = xps_workgraph()
wg.to_html()
[2]:
Example: ETFA molecule
Prepare the inputs and submit the workflow
[3]:
from ase.io import read
from aiida import load_profile
from aiida.orm import (
Dict,
KpointsData,
StructureData,
load_code,
load_group,
QueryBuilder,
Group,
)
from workgraph_collections.qe.xps import xps_workgraph
load_profile()
def load_core_hole_pseudos(pseudo_group="pseudo_demo_pbe"):
"""Load the core hole pseudos."""
pseudo_group = (
QueryBuilder().append(Group, filters={"label": pseudo_group}).one()[0]
)
pseudos = {"core_hole": {
pseudo.label.split("_")[0]: pseudo for pseudo in pseudo_group.nodes if "gs" not in pseudo.label
},
"gipaw": {
pseudo.label.split("_")[0]: pseudo for pseudo in pseudo_group.nodes if "gs" in pseudo.label
}}
return pseudos, pseudo_group.base.extras.get("correction", {})
# create input structure
etfa = read("datas/ETFA.xyz")
structure = StructureData(ase=etfa)
# create the PW node
# code = load_code("qe-7.2-pw@localhost")
code = load_code("qe-7.2-pw@eiger")
parameters = Dict(
{
"CONTROL": {
"calculation": "scf",
},
"SYSTEM": {
"ecutwfc": 50,
"ecutrho": 600,
"occupations": "fixed",
},
}
)
kpoints = KpointsData()
kpoints.set_kpoints_mesh([1, 1, 1])
# Load the pseudopotential family.
core_hole_pseudos, correction_energies = load_core_hole_pseudos("pseudo_demo_pbe")
correction_energies = {
key.split("_")[0]: value["core"] for key, value in correction_energies.items()
}
pseudo_family = load_group("SSSP/1.3/PBE/efficiency")
pseudos = pseudo_family.get_pseudos(structure=structure)
#
metadata = {
"options": {
"resources": {
"num_machines": 1,
"num_mpiprocs_per_machine": 1,
},
}
}
metadata_eiger = {
"options": {
"custom_scheduler_commands": "#SBATCH --account=mr32",
"resources": {
"num_machines": 1,
"num_mpiprocs_per_machine": 36,
},
}
}
# ===============================================================================
wg = xps_workgraph(
structure=structure,
code=code,
# atoms_list=[0, 1, 2, 3],
element_list=["C"],
parameters=parameters,
kpoints=kpoints,
pseudos=pseudos,
is_molecule=True,
core_hole_pseudos=core_hole_pseudos,
correction_energies=correction_energies,
metadata=metadata_eiger,
)
wg.name = "QE, XPS, ETFA"
print("core_hole_pseudos", core_hole_pseudos.keys())
# wg.submit()
wg.run()
core_hole_pseudos dict_keys(['core_hole', 'gipaw'])
06/10/2024 07:36:12 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56762|WorkGraphEngine|continue_workgraph]: Continue workgraph.
Continue workgraph.
06/10/2024 07:36:12 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56762|WorkGraphEngine|continue_workgraph]: nodes ready to run: marked_structures
06/10/2024 07:36:12 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56762|WorkGraphEngine|run_nodes]: Run node: marked_structures, type: CALCFUNCTION
------------------------------------------------------------
executor: <function get_xspectra_structures at 0x7f954675de40>
args: [<StructureData: uuid: 5c2d1082-273c-4a9a-9a65-977984354fd8 (pk: 56756)>]
kwargs: {'structure': <StructureData: uuid: 5c2d1082-273c-4a9a-9a65-977984354fd8 (pk: 56756)>}
var_kwargs: {'absorbing_elements_list': <List: uuid: 6bb0ba0a-68fb-46a8-873f-213913f285a4 (pk: 56757) value: ['C']>, 'is_molecule_input': <Bool: uuid: 60114c81-3fc8-4140-895c-c6eac836bd25 (pk: 56758) value: True>}
node type: calcfunction/workfunction.
link_label: supercell uuid: 8702053c-59d8-4d45-8648-bba6c7e55679 (unstored)
link_label: output_parameters uuid: dd789b6d-bf57-42f1-ba62-cd9beb90d56c (unstored)
link_label: marked_structures__site_0 uuid: f2bde682-dfb9-4f85-84df-8b6fefc41d4c (unstored)
link_label: marked_structures__site_1 uuid: ded5fe01-ed43-4cd1-ac41-78da08195e25 (unstored)
link_label: marked_structures__site_2 uuid: 9c11afc3-1865-442d-94c5-c5d8b6bd9af6 (unstored)
06/10/2024 07:36:13 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56762|WorkGraphEngine|run_nodes]: Node: marked_structures finished.
06/10/2024 07:36:13 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56762|WorkGraphEngine|continue_workgraph]: Continue workgraph.
link_label: marked_structures__site_3 uuid: 50ffdefc-1a14-4a9e-b9a6-aadb3250453f (unstored)
Continue workgraph.
06/10/2024 07:36:13 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56762|WorkGraphEngine|continue_workgraph]: nodes ready to run: run_scf
06/10/2024 07:36:13 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56762|WorkGraphEngine|run_nodes]: Run node: run_scf, type: graph_builder
------------------------------------------------------------
executor: <function run_scf at 0x7f953ed4ab60>
args: []
kwargs: {'structure': <StructureData: uuid: 5c2d1082-273c-4a9a-9a65-977984354fd8 (pk: 56756)>, 'code': <InstalledCode: Remote code 'qe-7.2-pw' on eiger pk: 56609, uuid: a6efafe4-b2ec-4f72-9c06-ecc412a6ddfd>, 'parameters': <Dict: uuid: ca89f844-0beb-49cb-afb7-5b6bcb69bbc8 (pk: 56759)>, 'kpoints': <KpointsData: uuid: 77822613-d6af-4c39-ab43-5c1134fc2ea5 (pk: 56760)>, 'pseudos': {'C': <UpfData: uuid: acc0db68-1169-4fc6-8f6b-c19a961739a2 (pk: 531)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>}, 'core_hole_pseudos': {'core_hole': {'Al': <UpfData: uuid: 3225e978-5e40-480a-8cc9-23551bb206ed (pk: 6996)>, 'Au': <UpfData: uuid: b360facb-8723-422a-8380-3937099eddb1 (pk: 6989)>, 'C': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>, 'Co': <UpfData: uuid: e3af8d70-b488-4535-a120-5dc15b7c391d (pk: 6475)>, 'Cu': <UpfData: uuid: e3d36b74-7e80-4f86-a97b-cc15e6d056a3 (pk: 6479)>, 'F': <UpfData: uuid: 8dff7774-8a25-4129-8565-409202f6031a (pk: 6477)>, 'O': <UpfData: uuid: 0ff9df1e-593d-4167-987f-8e5d321a75b1 (pk: 6481)>, 'Pt': <UpfData: uuid: d21f062c-0f29-42f5-9004-039cc0f3f9e9 (pk: 6993)>, 'Si': <UpfData: uuid: 77672c22-a680-4b0d-86b1-6eca2ac90a83 (pk: 6483)>}, 'gipaw': {'Al': <UpfData: uuid: 68734ebc-7952-4b54-b8fa-f5b5e8afaa60 (pk: 6992)>, 'Au': <UpfData: uuid: c300baa5-4ac1-4928-b119-81d5feb7f980 (pk: 6995)>, 'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'Co': <UpfData: uuid: f5915af2-b8a1-4c43-b44e-9a1e7c955816 (pk: 6474)>, 'Cu': <UpfData: uuid: 84deb42b-fd70-4eb9-8d73-bffd537fd967 (pk: 6476)>, 'F': <UpfData: uuid: e88b5d89-4589-4cce-8799-c992dca6c9fb (pk: 6478)>, 'O': <UpfData: uuid: 32f3d016-6c62-4f9b-afbc-54a3b1a3b0b1 (pk: 6482)>, 'Pt': <UpfData: uuid: df89d405-dee8-4658-b47b-cf1ed07d1b44 (pk: 6991)>, 'Si': <UpfData: uuid: 717bcd45-bf3d-4076-8cd5-7391e0f0af72 (pk: 6473)>, 'W': <UpfData: uuid: be57a342-f6bb-40a8-8b03-a78c665db677 (pk: 33967)>}}, 'core_hole_treatment': 'xch', 'is_molecule': True, 'metadata': {'options': {'custom_scheduler_commands': '#SBATCH --account=mr32', 'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 36}}}}
var_kwargs: {'supercell': <StructureData: uuid: 8702053c-59d8-4d45-8648-bba6c7e55679 (pk: 56764)>, 'output_parameters': <Dict: uuid: dd789b6d-bf57-42f1-ba62-cd9beb90d56c (pk: 56765)>, 'marked_structures': {'site_0': <StructureData: uuid: f2bde682-dfb9-4f85-84df-8b6fefc41d4c (pk: 56766)>, 'site_1': <StructureData: uuid: ded5fe01-ed43-4cd1-ac41-78da08195e25 (pk: 56767)>, 'site_2': <StructureData: uuid: 9c11afc3-1865-442d-94c5-c5d8b6bd9af6 (pk: 56768)>, 'site_3': <StructureData: uuid: 50ffdefc-1a14-4a9e-b9a6-aadb3250453f (pk: 56769)>}}
node type: graph_builder.
var_kwargs: {'supercell': <StructureData: uuid: 8702053c-59d8-4d45-8648-bba6c7e55679 (pk: 56764)>, 'output_parameters': <Dict: uuid: dd789b6d-bf57-42f1-ba62-cd9beb90d56c (pk: 56765)>, 'marked_structures': {'site_0': <StructureData: uuid: f2bde682-dfb9-4f85-84df-8b6fefc41d4c (pk: 56766)>, 'site_1': <StructureData: uuid: ded5fe01-ed43-4cd1-ac41-78da08195e25 (pk: 56767)>, 'site_2': <StructureData: uuid: 9c11afc3-1865-442d-94c5-c5d8b6bd9af6 (pk: 56768)>, 'site_3': <StructureData: uuid: 50ffdefc-1a14-4a9e-b9a6-aadb3250453f (pk: 56769)>}}
sites_info {'site_0': {'symbol': 'C', 'site_index': 0, 'multiplicity': 1, 'equivalent_sites_list': [0]}, 'site_1': {'symbol': 'C', 'site_index': 1, 'multiplicity': 1, 'equivalent_sites_list': [1]}, 'site_2': {'symbol': 'C', 'site_index': 2, 'multiplicity': 1, 'equivalent_sites_list': [2]}, 'site_3': {'symbol': 'C', 'site_index': 3, 'multiplicity': 1, 'equivalent_sites_list': [3]}}
WorkGraph process created, PK: 56782
submit workgraph:
node: binding_energy CREATED
node: marked_structures FINISHED
node: run_scf RUNNING
is workgraph finished: False
06/10/2024 07:36:18 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56782|WorkGraphEngine|continue_workgraph]: Continue workgraph.
Continue workgraph.
06/10/2024 07:36:18 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56782|WorkGraphEngine|continue_workgraph]: nodes ready to run: ground,pw_excited_site_0,pw_excited_site_1,pw_excited_site_2,pw_excited_site_3
06/10/2024 07:36:18 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56782|WorkGraphEngine|run_nodes]: Run node: ground, type: CALCJOB
------------------------------------------------------------
executor: <class 'aiida_quantumespresso.calculations.pw.PwCalculation'>
args: [<StructureData: uuid: 8702053c-59d8-4d45-8648-bba6c7e55679 (pk: 56764)>, <Dict: uuid: ca89f844-0beb-49cb-afb7-5b6bcb69bbc8 (pk: 56759)>, {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>}, <KpointsData: uuid: 77822613-d6af-4c39-ab43-5c1134fc2ea5 (pk: 56760)>]
kwargs: {'metadata': {'options': {'custom_scheduler_commands': '#SBATCH --account=mr32', 'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 36}}}, 'code': <InstalledCode: Remote code 'qe-7.2-pw' on eiger pk: 56609, uuid: a6efafe4-b2ec-4f72-9c06-ecc412a6ddfd>, 'structure': <StructureData: uuid: 8702053c-59d8-4d45-8648-bba6c7e55679 (pk: 56764)>, 'parameters': <Dict: uuid: ca89f844-0beb-49cb-afb7-5b6bcb69bbc8 (pk: 56759)>, 'pseudos': {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>}, 'kpoints': <KpointsData: uuid: 77822613-d6af-4c39-ab43-5c1134fc2ea5 (pk: 56760)>}
var_kwargs: None
node type: calcjob/workchain.
06/10/2024 07:36:19 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56782|WorkGraphEngine|run_nodes]: Run node: pw_excited_site_0, type: CALCJOB
------------------------------------------------------------
executor: <class 'aiida_quantumespresso.calculations.pw.PwCalculation'>
args: [<StructureData: uuid: f2bde682-dfb9-4f85-84df-8b6fefc41d4c (pk: 56766)>, <Dict: uuid: 1e1109c6-2679-4f77-a4b5-57352c320589 (pk: 56770)>, {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, <KpointsData: uuid: f812ba71-edc1-4573-871b-a7d761b27e2a (pk: 56772)>]
kwargs: {'metadata': {'options': {'custom_scheduler_commands': '#SBATCH --account=mr32', 'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 36}}}, 'code': <InstalledCode: Remote code 'qe-7.2-pw' on eiger pk: 56609, uuid: a6efafe4-b2ec-4f72-9c06-ecc412a6ddfd>, 'settings': <Dict: uuid: fe9b498b-3798-45e6-b920-3b9d11fd2817 (pk: 56771)>, 'structure': <StructureData: uuid: f2bde682-dfb9-4f85-84df-8b6fefc41d4c (pk: 56766)>, 'parameters': <Dict: uuid: 1e1109c6-2679-4f77-a4b5-57352c320589 (pk: 56770)>, 'pseudos': {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, 'kpoints': <KpointsData: uuid: f812ba71-edc1-4573-871b-a7d761b27e2a (pk: 56772)>}
var_kwargs: None
node type: calcjob/workchain.
06/10/2024 07:36:19 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56782|WorkGraphEngine|run_nodes]: Run node: pw_excited_site_1, type: CALCJOB
------------------------------------------------------------
executor: <class 'aiida_quantumespresso.calculations.pw.PwCalculation'>
args: [<StructureData: uuid: ded5fe01-ed43-4cd1-ac41-78da08195e25 (pk: 56767)>, <Dict: uuid: 0562307b-080d-4a49-a42b-8df48b846f46 (pk: 56773)>, {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, <KpointsData: uuid: a333a56a-4e44-47d1-8567-337522f333a8 (pk: 56775)>]
kwargs: {'metadata': {'options': {'custom_scheduler_commands': '#SBATCH --account=mr32', 'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 36}}}, 'code': <InstalledCode: Remote code 'qe-7.2-pw' on eiger pk: 56609, uuid: a6efafe4-b2ec-4f72-9c06-ecc412a6ddfd>, 'settings': <Dict: uuid: 93b27e1f-74ae-4786-90ec-9fab06a47178 (pk: 56774)>, 'structure': <StructureData: uuid: ded5fe01-ed43-4cd1-ac41-78da08195e25 (pk: 56767)>, 'parameters': <Dict: uuid: 0562307b-080d-4a49-a42b-8df48b846f46 (pk: 56773)>, 'pseudos': {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, 'kpoints': <KpointsData: uuid: a333a56a-4e44-47d1-8567-337522f333a8 (pk: 56775)>}
var_kwargs: None
node type: calcjob/workchain.
06/10/2024 07:36:19 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56782|WorkGraphEngine|run_nodes]: Run node: pw_excited_site_2, type: CALCJOB
------------------------------------------------------------
executor: <class 'aiida_quantumespresso.calculations.pw.PwCalculation'>
args: [<StructureData: uuid: 9c11afc3-1865-442d-94c5-c5d8b6bd9af6 (pk: 56768)>, <Dict: uuid: 74a3a52c-6592-44f9-8df4-a1a1dc107f93 (pk: 56776)>, {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, <KpointsData: uuid: cbb4d0d8-6549-4607-bcf1-186c2fa9e341 (pk: 56778)>]
kwargs: {'metadata': {'options': {'custom_scheduler_commands': '#SBATCH --account=mr32', 'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 36}}}, 'code': <InstalledCode: Remote code 'qe-7.2-pw' on eiger pk: 56609, uuid: a6efafe4-b2ec-4f72-9c06-ecc412a6ddfd>, 'settings': <Dict: uuid: c8ea3e71-bedc-4804-90e6-dd2f546e9102 (pk: 56777)>, 'structure': <StructureData: uuid: 9c11afc3-1865-442d-94c5-c5d8b6bd9af6 (pk: 56768)>, 'parameters': <Dict: uuid: 74a3a52c-6592-44f9-8df4-a1a1dc107f93 (pk: 56776)>, 'pseudos': {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, 'kpoints': <KpointsData: uuid: cbb4d0d8-6549-4607-bcf1-186c2fa9e341 (pk: 56778)>}
var_kwargs: None
node type: calcjob/workchain.
06/10/2024 07:36:20 AM <756097> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [56782|WorkGraphEngine|run_nodes]: Run node: pw_excited_site_3, type: CALCJOB
------------------------------------------------------------
executor: <class 'aiida_quantumespresso.calculations.pw.PwCalculation'>
args: [<StructureData: uuid: 50ffdefc-1a14-4a9e-b9a6-aadb3250453f (pk: 56769)>, <Dict: uuid: 89371200-de21-404e-abba-fc0bcf23a151 (pk: 56779)>, {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, <KpointsData: uuid: 2cf55d29-22b9-477a-9491-734e07b362a1 (pk: 56781)>]
kwargs: {'metadata': {'options': {'custom_scheduler_commands': '#SBATCH --account=mr32', 'resources': {'num_machines': 1, 'num_mpiprocs_per_machine': 36}}}, 'code': <InstalledCode: Remote code 'qe-7.2-pw' on eiger pk: 56609, uuid: a6efafe4-b2ec-4f72-9c06-ecc412a6ddfd>, 'settings': <Dict: uuid: 2d35d5f1-66a8-48e3-aa62-b1cd0f2cb29f (pk: 56780)>, 'structure': <StructureData: uuid: 50ffdefc-1a14-4a9e-b9a6-aadb3250453f (pk: 56769)>, 'parameters': <Dict: uuid: 89371200-de21-404e-abba-fc0bcf23a151 (pk: 56779)>, 'pseudos': {'C': <UpfData: uuid: e990ad52-c36d-45ad-8f85-57eeed5d564d (pk: 6472)>, 'F': <UpfData: uuid: c656bc1d-e22e-4fd2-b13f-577a9eface5f (pk: 615)>, 'H': <UpfData: uuid: e21ed402-1c7f-492d-ac2b-7a31f61e891d (pk: 592)>, 'O': <UpfData: uuid: 7ab4de29-5f82-4382-8d39-883fb29c61c7 (pk: 612)>, 'X': <UpfData: uuid: 2ed40ad1-57b5-46d2-b132-d1b6d5a06112 (pk: 6480)>}, 'kpoints': <KpointsData: uuid: 2cf55d29-22b9-477a-9491-734e07b362a1 (pk: 56781)>}
var_kwargs: None
node type: calcjob/workchain.
node: ground RUNNING
node: pw_excited_site_0 RUNNING
node: pw_excited_site_1 RUNNING
node: pw_excited_site_2 RUNNING
node: pw_excited_site_3 RUNNING
is workgraph finished: False