[DFTB-Plus-User] cartesian to fractional coordinates conversion for geo.gen files of periodic systems

[Ariadni BOZIKI]

Thank you very much for your reply.


Best regards,


Ariadni

________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Wednesday, November 2, 2022 3:23:33 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] cartesian to fractional coordinates conversion for geo.gen files of periodic systems

Dear Ariadni Boziki,

We don't offer that directly, but you could do the following trick

gen2xyz -l latvecs  struct.gen
xyz2gen -l latvecs -f -o struct.frac.gen struct.xyz

Otherwise, the gen format is usually not recognized by visualization
tools, but you can easily convert it to cif-format (gen2cif) or to VASPs
geometry format (via ASE), which are recognized well.

Best regards,

Bálint


Best regards,

Bálint
On 24.10.22 19:23, Ariadni BOZIKI wrote:
> Dear all,
>
>
> I would like to convert a geo.gen file with Cartesian coordinates to a
> geo.gen file of fractional coordinates. In the calculation I have a
> periodic system. I would be grateful if you could let me know if there
> is a utility in DFTB+ that does that or any other external tool. In
> addition, I was wondering if there is a visualization tool for
> visualizing crystal structures written in geo.gen format.
>
>
> Thank you in advance,
>
>
> Sincerely yours,
>
>
> Ariadni Boziki
>
>
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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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