Hall symbol Unknown (H-M symbol Unknown)

Generating cells for electronic structure calculations from CIF files

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#16 Hall symbol Unknown (H-M symbol Unknown)

Milestone: v1.0_(example)

Status: open

Owner: nobody

Labels: None

Priority: 1

Updated: 2021-10-20

Created: 2021-10-20

Creator: Anonymous

Private: No

When I converted my POSCAR file 2 cif file using pos2cif.pl command (vtstscript), I got the following error.

***Warning: Space group operation check failed for Hall symbol Unknown (H-M symbol Unknown).
Traceback (most recent call last):
File "/home/jkr/.local/bin/cif2cell", line 487, in <module>
cd.primitive()
File "/home/jkr/.local/lib/python3.8/site-packages/cif2cell/uctools.py", line 285, in primitive
self.getCrystalStructure(reducecell=True)
File "/home/jkr/.local/lib/python3.8/site-packages/cif2cell/uctools.py", line 424, in getCrystalStructure
eqsites = SymOpsHall[self.HallSymbol]
KeyError: 'Unknown'</module>

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Anonymous - 2021-10-20

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Anonymous

Hall symbol Unknown (H-M symbol Unknown)

Generating cells for electronic structure calculations from CIF files

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#16 Hall symbol Unknown (H-M symbol Unknown)

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