[ase-users] cif file reading

[Ask Hjorth Larsen]

Dear Alaithan,

Am Do., 25. Juni 2020 um 19:45 Uhr schrieb Alaithan, Zainab via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE users,
>
> I am reading a geometry cif file with _symmetry_cell_setting   of orthorhombic. This results in the following error:
>
> UserWarning: crystal system 'orthorhombic' is not interpreted for space group Spacegroup(63, setting=1). This may result in wrong setting!
>
> Does any body know why the setting of orthorhombic is not defined or how to fix this?

I don't know too much about CIF but I think:

This is because CIF might use different standards for the cell basis
vectors compared to the spacegroup module in ASE, and the CIF reader
issues the warning because nobody has verified whether they coincide
for 'orthorhombic'.

If you can verify that it's correct, then we can probably disable the
warning for 'orthorhombic', at least with spacegroup 63.

In other words someone needs to check all settings of all spacegroups
and make sure they're handled correctly, possibly by means of a big
script.

Best regards
Ask


>
> Regards,
>
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