[ase-users] Error: invalid spacegroup

[Landi, Alessandro]

Hello everyone.

I am a PhD student in chemistry at the University of Liverpool and a new user of ASE.

Unfortunately, I am experiencing a problem when I try to read some cif files, for example the two attached that I downloaded from the Cambridge Cristallographic Data Centre.

When calling "ase.io.read" on one of these files, I get the following error:

ase.spacegroup.spacegroup.SpacegroupNotFoundError: invalid spacegroup ###, setting 1 not found in data base

Where ### is the spacegroup name, "P2(1)/n" for PBBTZ.cif and "P21/a" for BTBT.cif

I am not a CIF expert, so could someone please explain me why these groups are not recognized by ASE?

Thank you in advance for your help.

Regards,
Alessandro

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20171201/c1493aed/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: BTBT.cif
Type: chemical/x-cif
Size: 9586 bytes
Desc: BTBT.cif
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20171201/c1493aed/attachment-0002.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PBBTZ.cif
Type: chemical/x-cif
Size: 15126 bytes
Desc: PBBTZ.cif
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20171201/c1493aed/attachment-0003.bin>