[DFTB-Plus-User] Script to convert geom.out.gen into a CIF or POSCAR file?

[Bálint Aradi]

Dear Martijn,

We don't have directly a script for that, but using the minimal
ASE-script below, you should be able to convert between all formats ASE
masters:

-- geoconv --
#!/usr/bin/env python3
import sys
from ase.io import read, write
write(sys.argv[2], read(sys.argv[1]))


Using 'geoconv geom.out.gen POSCAR' should give you the POSCAR format
and 'geoconv geom.out.gen geom.out.cif' the CIF format.

Best regards,

Bálint

On 25.07.22 14:40, Zwijnenburg, Martijn wrote:
> Hi,
> 
> Does anyone by any chance have a script to convert geom.out.gen for a 3D
> calculation into a CIF or POSCAR file?
> 
> Thanks in advance,
> 
> Martijn
> 
> — 
> Prof. Martijn A. Zwijnenburg PhD MSc BSc MRSC
> Professor of Computational Materials Chemistry 
> Chair of the Chemistry Postgraduate Board of Examiners
> Chair of the Dutch Academic Network in the UK (DANinUK)
> 
> Christopher Ingold Laboratories
> Department of Chemistry
> University College London
> 20 Gordon Street
> London WC1H 0AJ
> Tel 020 7679 4665
> Fax 020 7679 7463
> email:
> m.zwijnenburg at ucl.ac.uk <mailto:m.zwijnenburg at ucl.ac.uk>
> twitter:
> @ZwijCompChem
> webpages:
> http://www.ucl.ac.uk/chemistry/people/martijn-zwijnenburg
> https://www.zwijnenburg-group.org/ <https://www.zwijnenburg-group.org/>
> https://thomasyoungcentre.org/people/dr-martijn-zwijnenburg/
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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