spglib-2.1.0 shows warnings when using get_spacegroup method but spglib-2.0.2 does not #336
Description
The spglib is an useful tool to analysis the symmetry information for giving structure.
Here we want to use the spglib to analysis the symmetry info of given structure by spglib.get_spacegroup and spglib.refine_cell method in some different tolerances including 0.00001, 0.0001, 0.001, 0.01, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, but in spglib-2.1.0, it shows this:
spglib: No point group was found (line 405, /tmp/pip-install-wo87okks/spglib/src/pointgroup.c).
spglib: Attempt 0 tolerance = 1.000000e-03 failed(line 800, /tmp/pip-install-wo87okks/spglib/src/spacegroup.c).
spglib: No point group was found (line 405, /tmp/pip-install-wo87okks/spglib/src/pointgroup.c).
spglib: Attempt 1 tolerance = 9.500000e-04 failed(line 800, /tmp/pip-install-wo87okks/spglib/src/spacegroup.c).
spglib: No point group was found (line 405, /tmp/pip-install-wo87okks/spglib/src/pointgroup.c).
spglib: Attempt 2 tolerance = 9.025000e-04 failed(line 800, /tmp/pip-install-wo87okks/spglib/src/spacegroup.c).
spglib: No point group was found (line 405, /tmp/pip-install-wo87okks/spglib/src/pointgroup.c).
spglib: Attempt 3 tolerance = 8.573750e-04 failed(line 800, /tmp/pip-install-wo87okks/spglib/src/spacegroup.c).
but in older version such as spglib-2.0.2, this warning does not show
Here is the structure info and test script which can be used to repeat the warning above:
BN
1.0
2.13478593 -0.00047962 -0.00000019
-1.06780826 1.84853908 -0.00000019
-0.00000004 -0.00000007 1.94254452
B N
1 1
direct
0.00002343 0.99997657 0.50000000
0.66667658 0.33332342 0.00000000
import spglib as spg
from ase.io import read
version = ".".join(map(str, spg.get_version()))
print(f"spg version: {version}")
atoms = read("POSCAR")
cell = atoms.cell
position = atoms.get_scaled_positions()
number = atoms.get_atomic_numbers()
print(spg.get_spacegroup((cell, position, number)))
print(spg.get_spacegroup((cell, position, number), 0.00001))
print(spg.get_spacegroup((cell, position, number), 0.0001))
print(spg.get_spacegroup((cell, position, number), 0.001))
print(spg.get_spacegroup((cell, position, number), 0.01))
print(spg.get_spacegroup((cell, position, number), 0.1))
print(spg.get_spacegroup((cell, position, number), 0.2))
print(spg.get_spacegroup((cell, position, number), 0.3))
print(spg.get_spacegroup((cell, position, number), 0.4))
print(spg.get_spacegroup((cell, position, number), 0.5))
print(spg.get_spacegroup((cell, position, number), 0.6))
print(spg.get_spacegroup((cell, position, number), 0.7))
print(spg.get_spacegroup((cell, position, number), 0.8))
Is this a bug? or something that i did to occur this?
Looking forward to a reply, thx~