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

[Bálint Aradi]

Dear Moyassar,

It all looks OK. Did you already check, whether you have the right
number of lines (coordinate entries), and whether the origin and the
lattice vectors are specified after the atom coordinates?

Best regards,

Bálint


On 21.02.20 11:43, Moyassar Meshhal via DFTB-Plus-User wrote:
> Dear Mat,
> 
> 
> Thanks for your reply.
> 
> Here is the first 10 lines of the gen file:
> 
>  
> 2082 S
>  C H O
>      1   1   9.4881430000E+00   2.0091209000E+01   7.6472150000E+00
>      2   1   9.3079720000E+00   1.8568596000E+01   7.9121500000E+00
>      3   1   1.0349104000E+01   1.7684620000E+01   7.1647620000E+00
>      4   1   1.1798489000E+01   1.8184264000E+01   7.1956490000E+00
>      5   1   1.1970075000E+01   1.9643389000E+01   7.0584440000E+00
>      6   1   1.0825438000E+01   2.0593658000E+01   7.1682100000E+00
>      7   1   1.0207232000E+01   1.6299613000E+01   7.7530770000E+00
>      8   1   1.2941822000E+01   1.7315580000E+01   7.5898910000E+00
> 
> The file does not include any plank line by the way.
> 
> Regards,
> Moyassar
> 
> ------------------------------------------------------------------------
> *From:* DFTB-Plus-User
> <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Mat
> Toliday via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Sent:* Friday, 21 February 2020 08:55:38
> *To:* Moyassar Meshhal via DFTB-Plus-User
> *Cc:* Mat Toliday
> *Subject:* Re: [DFTB-Plus-User] Problem with the geometry section in the
> input file
>  
> Hello Moyassar
> It seems like an error with the gen file. Posting a few lines form the
> big gen file might help. I've used larger gen files than this with no
> issues.
> Yours,
> Mat
> On Thursday, 20 February 2020, 14:32:13 CET, Moyassar Meshhal via
> DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:
> 
> 
> 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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-- 
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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