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fix pw setting for molecule in XPS calculation #625

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merged 2 commits into from
Feb 27, 2024
Merged

fix pw setting for molecule in XPS calculation #625

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215c992
fix setting for molecule
superstar54 Feb 27, 2024
bfecdef
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 27, 2024
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14 changes: 8 additions & 6 deletions src/aiidalab_qe/plugins/xps/workchain.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7,8 +7,8 @@
# supercell min parameter for different protocols
supercell_min_parameter_map = {
"fast": 4.0,
"moderate": 6.0,
"precise": 8.0,
"moderate": 8.0,
"precise": 12.0,
}


Expand Down Expand Up @@ -60,12 +60,15 @@ def get_builder(codes, structure, parameters, **kwargs):
"is_molecule_input": Bool(is_molecule_input),
}
pw_code = codes.get("pw", None)
overrides_ch_scf = deepcopy(parameters["advanced"])
if is_molecule_input:
overrides_ch_scf["pw"]["parameters"]["SYSTEM"]["assume_isolated"] = "mt"
overrides = {
"relax": {
"base": deepcopy(parameters["advanced"]),
"base_final_scf": deepcopy(parameters["advanced"]),
},
"ch_scf": deepcopy(parameters["advanced"]),
"ch_scf": overrides_ch_scf,
}
builder = XpsWorkChain.get_builder_from_protocol(
code=pw_code,
Expand All @@ -85,11 +88,10 @@ def get_builder(codes, structure, parameters, **kwargs):
)
builder.pop("relax")
builder.pop("clean_workdir", None)
# there is a bug in aiida-quantumespresso xps, that one can not set the kpoints
# this is fxied in a PR, but we need to wait for the next release.
# we set a large kpoints_distance value to set the kpoints to 1x1x1
if is_molecule_input:
# set a large kpoints_distance value to set the kpoints to 1x1x1
builder.ch_scf.kpoints_distance = Float(5)
builder.ch_scf.pw.settings = Dict(dict={"gamma_only": True})
return builder


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