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patches in default LORBIT writing #1424

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merged 4 commits into from
May 21, 2024
Merged

patches in default LORBIT writing #1424

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fac4fca
patches in default LORBIT writing
May 21, 2024
5181c4f
wrong logic before
May 21, 2024
1718c43
really annoying logic
May 21, 2024
e05b870
Format black
pyiron-runner May 21, 2024
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52 changes: 52 additions & 0 deletions pyiron_atomistics/vasp/base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -861,6 +861,33 @@ def write_magmoms(self):
if self.structure.has("initial_magmoms"):
if "ISPIN" not in self.input.incar._dataset["Parameter"]:
self.input.incar["ISPIN"] = 2

# LORBIT MUST BE SET TO WRITE PER-ATOM MAGNETISATIONS
# Check if LORBIT is in the INCAR parameters
if "LORBIT" not in self.input.incar._dataset["Parameter"]:
# If LORBIT is not set, set it to 10
self.input.incar["LORBIT"] = 10
self.logger.warning(
"We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation."
)
else:
# If LORBIT is set but not in the valid range, set it to 10 and warn
if self.input.incar["LORBIT"] not in [
0,
1,
2,
5,
10,
11,
12,
13,
14,
]:
self.logger.warning(
"Invalid LORBIT tag. We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation."
)
self.input.incar["LORBIT"] = 10

if self.input.incar["ISPIN"] != 1:
final_cmd = " ".join(
[
Expand Down Expand Up @@ -913,6 +940,31 @@ def write_magmoms(self):
raise ValueError(
"Spin constraints are only avilable for non collinear calculations."
)
# LORBIT MUST BE SET TO WRITE PER-ATOM MAGNETISATIONS
# Check if LORBIT is in the INCAR parameters
if "LORBIT" not in self.input.incar._dataset["Parameter"]:
# If LORBIT is not set, set it to 10
self.input.incar["LORBIT"] = 10
self.logger.warning(
"We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation."
)
else:
# If LORBIT is set but not in the valid range, set it to 10 and warn
if self.input.incar["LORBIT"] not in [
0,
1,
2,
5,
10,
11,
12,
13,
14,
]:
self.logger.warning(
"Invalid LORBIT tag. We have set LORBIT = 10 to write magmoms to OUTCAR! This is a spin-polarized calculation."
)
self.input.incar["LORBIT"] = 10
else:
state.logger.debug(
"Spin polarized calculation is switched off by the user. No magnetic moments are written."
Expand Down
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