[DFTB-Plus-User] Problem with the geometry section in the input file

[Bálint Aradi]

Dear Hafid,

could you open, please, a different thread (post a mail with an
appropriate subject) for your query as it has nothing to do with the
current one?

Thanks a lot!

Best regards,

Bálint

On 21.02.20 11:13, Hafid KHALFOUN via DFTB-Plus-User wrote:
> Dear USERS
> I tried unsuccessfully to install DFTB+ on my laptop  through the weblink
> https://github.com/dftbplus/dftbplus/blob/master/INSTALL.rst 
> recommandations
> 
> I got some troubles with "numpy" even i called it  . I don't know how to
> go over this technical problem.
> 
> is there onther way to install successfully dftb+ ?  i.e.  a more
> practical package ?
> 
> thanks
> Hafid
> 
> Le jeu. 20 févr. 2020 à 14:32, Moyassar Meshhal via DFTB-Plus-User
> <dftb-plus-user at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>> a écrit :
> 
>     Hello,
> 
> 
>     I have an issue with the geometry section in the input file.
> 
>     I have been trying to include the geometry of my system from a gen
>     file as described in the manual:
> 
> 
>     Geometry = GenFormat {
>     <<< "geometry.gen"
>     }
> 
>     However, it fails to read the file and gives me this error:
> 
>     Reading input file 'dftb_in.hsd'
>     ERROR!
>     -> HSD parser error: File 'dftb_in.hsd', Line    2.
>     -> Error in opening file 'geometry.gen'.
> 
> 
>     When I write the geometry in the input file, it works if the system
>     is not too big (it was fine with a system of about 130 atoms). But
>     when I tried a large system, more than 2000 atoms, it gives me that
>     error:
> 
>     ERROR!
>     -> Unexpected end of data
>     Path: dftbplusinput/Geometry/GenFormat
>     Line: 1-2086 (File: dftb_in.hsd)
> 
>     Could you please help me figuring out how to solve this problem?
> 
> 
>     Best Regards, 
> 
>     Moyassar
> 
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> 
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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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