[DFTB-Plus-User] Error in AppendGeometries

[101981000]

Thank you

در تاریخ دوشنبه ۱۴ نوامبر ۲۰۲۲،‏ ۱۳:۱۶ Bálint Aradi <aradi at uni-bremen.de>
نوشت:

> Dear Hamid,
>
> using your driver block for a geometry optimization with DFTB+ 22.1
> (nompi conda binary on x86_64/Linux), I get an xyz file with exactly as
> many images as geometry optimization steps. So, for me it seems to work
> as supposed.
>
> Best regards,
>
> Bálint
>
>
> On 14.11.22 04:49, 101981000 wrote:
> > I’m running DFTB+ version 21.2 . I have the following in my input file,
> > but all geometry optimization steps are not written in the output. Could
> > you please let me know what the problem is and how I can extract all the
> > steps of optimizations in a single xyz file? Thanks.____
> >
> > __ __
> >
> > __ __
> >
> > Driver = GeometryOptimization {____
> >
> > MovedAtoms = 1:-1____
> >
> > MaxSteps = 400____
> >
> > OutputPrefix = "geom.out"____
> >
> > AppendGeometries = Yes____
> >
> > }
> >
> >
> > Hamid
> >
> > Iran
> >
> > tarbiat modares university
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221114/8a3f688d/attachment.htm>