[DFTB-Plus-User] Problem with the geometry section in the input file
Hafid KHALFOUN
h.khalfoun at univ-chlef.dz
Fri Feb 21 11:18:15 CET 2020
I 'm sorry
Le ven. 21 févr. 2020 à 12:16, Bálint Aradi via DFTB-Plus-User <
dftb-plus-user at mailman.zfn.uni-bremen.de> a écrit :
> 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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> >
> >
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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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