[DFTB-Plus-User] strange problem with the number of atoms

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Nov 17 11:34:41 CET 2011

Dear Tao,

> I downloaded executable file dftb+_1.2.x86_64-linux to run some test.
> When I tried with small molecule with about 100 atoms to do conjugate
> gradient optimization, it can be done normally. But some error as
> following shows up when I just increase the atom number from 100 to 150
> or something like that. Could you tell me what happen? and how to fix
> it? Thanks.
> Here is the bottom of the output,
>                               C:  s, p
>                               H:  s
>                               H:  s
>                               H:  s
> Extra options:
> --------------------------------------------------------------------------------
> ********************************************************************************
> ** Geometry step: 0
> ********************************************************************************
> forrtl: info (58): format syntax error at or near **A3)?
> forrtl: severe (62): syntax error in format, unit 29, file
> /home/chem/mssjar/DFTB+/test/geo_end.gen

  Indeed somewhat strange.

  Could you please send me the entire input you used, including the
SK-files as a tar archive, so that I can reproduce it?


  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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