When ‘deformation_potential’ is not read from the ‘deformation-h5’ file, two deformation potentials for the VBM and CBM can be writen, such as “deformation_potential” : [Dvbm, Dcbm].
However, deformation potentials often result in 3x3 matrices, can I write the deformation_potential like this
settings = {
“deformation_potential”: [
[
[DV11, DV12, DV13],
[DV21, DV22, DV23],
[DV31, DV32, DV33]
],
[
[DC11, DC12, DC13],
[DC21, DC22, DC23],
[DC31, DC32, DC33]
]
]
}
In fact, I made such an attempt, but encountered some error messages:
Scattering mechanisms to be calculated: ADP, PIE, POP
ERROR: amset exiting on 06 Dec 2024 at 10:16
Traceback (most recent call last):
File "/lustre/data/mym/xieyu/songcn/works/2024/amset/mlMoS2/amset
run/amsetrun.py", line 57, in <module>
amset_data = runner.run()
^^^^^^^^^^^^
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-packages/amset/core/run.py",
line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
^^^^^^^^^^^^^
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-
packages/memory_profiler.py", line 379, in memory_usage
returned = f(*args, **kw)
^^^^^^^^^^^^^^
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-packages/amset/core/run.py",
line 120, in _run_wrapper
amset_data, scattering_time = self._do_scattering(amset_data)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-packages/amset/core/run.py",
line 264, in _do_scattering
scatter = ScatteringCalculator(
^^^^^^^^^^^^^^^^^^^^^
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-
packages/amset/scattering/calculate.py", line 111, in __init__
self.scatterers = self.get_scatterers(scattering_type,
settings, amset_data)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-
packages/amset/scattering/calculate.py", line 354, in
get_scatterers
return [
^
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-
packages/amset/scattering/calculate.py", line 355, in <listcomp>
_scattering_mechanisms[name].from_amset_data(settings,
amset_data)
File "/data/home/mym/workplace/xieyu/songcn/bin/miniconda/minicon
da3/envs/amset_env/lib/python3.11/site-
packages/amset/scattering/elastic.py", line 149, in from_amset_data
deformation_potential[0] * ev_to_hartree,
~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~
TypeError: can't multiply sequence by non-int of type 'float'