[ase-users] Error: invalid spacegroup

[Zeyuan Tang]

Dear Alessandro,

Sometimes it's difficult to handle cif files in ASE. This is because the text format in cif files might vary from cif to cif. It's not realistic for ASE to deal with all different cifs, especially when they are downloaded from different databases.
Here is a simple strategy to make it work. You can open your BTBT.cif and PBBTZ.cif in VESTA, then export these cifs to new cifs. The generated cifs are clean without unnecessary information and readable in ASE.

Best regards,

Zeyuan Tang
Institute of Functional Nano and Soft Materials
Soochow University
215123, Suzhou, China
Email: zeyuan.tang at outlook.com<mailto:zeyuan.tang at outlook.com>
Website: tangzeyuan.com<http://tangzeyuan.com/>

________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Landi, Alessandro via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Friday, December 1, 2017 18:43
To: ase-users at listserv.fysik.dtu.dk
Subject: [ase-users] Error: invalid spacegroup


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/20171201/9b0ddbdf/attachment.html>