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

[Zwijnenburg, Martijn]

Thanks Sebastian and Bálint for your quick replies. We have mctc-convert on the cluster and that does indeed do the trick without having to install something additionally.

Best regards,

Martijn

On 25 Jul 2022, at 13:55, Sebastian Ehlert <ehlert at thch.uni-bonn.de<mailto:ehlert at thch.uni-bonn.de>> wrote:

⚠ Caution: External sender


Hi,

On Mon, 2022-07-25 at 12:40 +0000, Zwijnenburg, Martijn wrote:
Does anyone by any chance have a script to convert geom.out.gen for a
3D calculation into a CIF or POSCAR file?

ASE can read gen format (at least partially):

   ase convert geom.out.gen POSCAR

should do the trick.

An alternative might be the mctc-convert [1] program, which happens to
be included in some distributions of DFTB+ (notably it is not available
in the conda-forge one, because I explicitly delete it there).

[1]: https://github.com/grimme-lab/mctc-lib

Should work with

   mctc-convert geom.out.gen POSCAR

All the best
Sebastian


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://thomasyoungcentre.org/people/dr-martijn-zwijnenburg/










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—
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://thomasyoungcentre.org/people/dr-martijn-zwijnenburg/










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