Dear Altruists,
I am calculating the mobility of hexagonal GaN of space group P63mc. I used a k-point mesh of 8x8x5 for the generation of bandstructure and wavefunction.h5. But I got an error in desymmetrizing wavefunction coefficients during the “amset run” command. Can you please suggest how to solve this issue. The part of the error is as follows:
Desymmetrizing wavefunction coefficients
- time: 0.0618 s
ERROR: amset exiting on 18 Apr 2025 at 18:01
Traceback (most recent call last):
File “/home/arindam/anaconda3/bin/amset”, line 8, in
sys.exit(cli())
^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/click/core.py”, line 1157, in call
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/click/core.py”, line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/click/core.py”, line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/click/core.py”, line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/tools/run.py”, line 139, in run
runner.run()
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/core/run.py”, line 65, in run
mem_usage, (amset_data, usage_stats) = memory_usage(
^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/memory_profiler.py”, line 379, in memory_usage
returned = f(*args, **kw)
^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/core/run.py”, line 114, in _run_wrapper
amset_data, interpolation_time = self._do_interpolation()
^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/core/run.py”, line 223, in _do_interpolation
overlap_calculator = WavefunctionOverlapCalculator.from_file(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/interpolation/wavefunction.py”, line 69, in
from_file
return cls.from_coefficients(coeff, gpoints, kpoints,
structure)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/interpolation/wavefunction.py”, line 87, in
from_coefficients
return cls.from_data(full_kpoints, coefficients, gpoints)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/interpolation/wavefunction.py”, line 61, in
from_data
nbands, data_shape, interpolators =
cls._setup_wfc_interpolators(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/home/arindam/anaconda3/lib/python3.12/site-
packages/amset/interpolation/periodic.py”, line 161, in
_setup_wfc_interpolators
grid_data[:, :, -1, :, :-1] = coeff_z_min[:, :, :, g_maps[1, 2,
1]]
~~~~~~~~~^^^^^^^^^^^^^^^^^^
ValueError: could not broadcast input array from shape
(6,10,10,313) into shape (6,10,7,313)