Dear Alex,
I am trying to amset run SOC calculation but I am getting following error message:
Loading settings from: settings.yaml
ERROR: amset exiting on 05 Apr 2021 at 22:17
Traceback (most recent call last):
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/bin/amset", line 33, in <module>
sys.exit(load_entry_point('amset', 'console_scripts',
'amset')())
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-packages/click/core.py", line
829, in __call__
return self.main(*args, **kwargs)
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-packages/click/core.py", line
782, in main
rv = self.invoke(ctx)
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-packages/click/core.py", line
1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-packages/click/core.py", line
1066, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-packages/click/core.py", line
610, in invoke
return callback(*args, **kwargs)
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/amset/amset/tools/run.py", line 136, in run
settings_override=settings_override,
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/amset/amset/core/run.py", line 384, in
from_directory
return Runner.from_vasprun(input_file, settings)
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/amset/amset/core/run.py", line 337, in
from_vasprun
vasprun = Vasprun(vasprun, parse_projected_eigen=True)
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-
packages/pymatgen/io/vasp/outputs.py", line 365, in __init__
parse_projected_eigen=parse_projected_eigen,
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-
packages/pymatgen/io/vasp/outputs.py", line 474, in _parse
raise ex
File "/lustre/project/k1388/shafiq/CSLD-
AMSET/install_04/lib/python3.7/site-
packages/pymatgen/io/vasp/outputs.py", line 389, in _parse
for event, elem in ET.iterparse(stream):
File
"/opt/python/3.7.3.2/lib/python3.7/xml/etree/ElementTree.py", line
1228, in iterator
root = pullparser._close_and_return_root()
File
"/opt/python/3.7.3.2/lib/python3.7/xml/etree/ElementTree.py", line
1275, in _close_and_return_root
root = self._parser.close()
File "<string>", line None
xml.etree.ElementTree.ParseError: no element found: line 484926,
column 0
I have used the following setting:
# general settings
scattering_type: [ADP]
doping: -1E18
soc: true
temperatures: 300
bandgap: 1.02
# electronic_structure settings
interpolation_factor: 3
# materials properties
deformation_potential: deformation.h5
elastic_constant:
- [82, 40, 44, 0, 0, 0]
- [40, 15, 25, 0, 0, 0]
- [44, 25, 74, 0, 0, 0]
- [0, 0, 0, 22, 0, 0]
- [0, 0, 0, 0, 21, 0]
- [0, 0, 0, 0, 0, 37]
static_dielectric:
- [14.16, 0, 0]
- [0, 75.25, 0]
- [0, 0, 27.86]
high_frequency_dielectric:
- [13.26, 0, 0]
- [0, 45.18, 0]
- [0, 0, 26.96]
pop_frequency: 5.81
# performance settings
nworkers: 1
write_mesh: true
file_format: txt
If I used the same setting for non SOC calculation It is okay.