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

[Moyassar Meshhal]

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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