Hi everyone,
when I run $ amset deform read ./undeform ./001 ./002 ./003 ./004 ./005 ./006
the following error pop up:
Traceback (most recent call last):
File “/home/wa9055/miniconda3/envs/amset/bin/amset”, line 10, in
sys.exit(cli())
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/click/core.py”, line 1157, in call
return self.main(*args, **kwargs)
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/click/core.py”, line 1078, in main
rv = self.invoke(ctx)
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/click/core.py”, line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/click/core.py”, line 783, in invoke
return __callback(*args, **kwargs)
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/amset/tools/deformation.py”, line 197, in read
strain_mapping = get_symmetrized_strain_mapping(
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/amset/deformation/potentials.py”, line 74, in get_symmetrized_strain_mapping
calc[“bandstructure”] = expand_bandstructure(
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/amset/electronic_structure/symmetry.py”, line 205, in expand_bandstructure
full_kpoints, _, _, _, _, kp_mapping = expand_kpoints(
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/amset/electronic_structure/symmetry.py”, line 122, in expand_kpoints
rotations, translations, is_tr = get_reciprocal_point_group_operations(
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/amset/electronic_structure/symmetry.py”, line 177, in get_reciprocal_point_group_operations
sga = SpacegroupAnalyzer(structure, symprec=symprec)
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/pymatgen/symmetry/analyzer.py”, line 152, in init
self._space_group_data = _get_symmetry_dataset(self._cell, symprec, angle_tolerance)
File “/home/wa9055/miniconda3/envs/amset/lib/python3.10/site-packages/pymatgen/symmetry/analyzer.py”, line 80, in _get_symmetry_dataset
raise SymmetryUndeterminedError
pymatgen.symmetry.analyzer.SymmetryUndeterminedError
seems something was wrong with my deformed structure calculations, where one deformed structure indeed has a symmetry related problem (Inconsistent Bravais lattice types found for crystalline and reciprocal lattice), so I switched off the symmetry (ISYM = -1) for one of these deformed structures when running VASP. Is that the reason for this error?
Any comment is welcome, thanks!