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

[Sebastian Ehlert]

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
> 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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> 
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