[DFTB-Plus-User] Further inquiry on the geometry optimization

[Iresh Shamika]

I went through it , it worked well .I highly appreciate your commitment
kept towards this matter.So far I made only one as geometry converged .I
will write to you again where it necessary.Thanks again ,it was a big help,
done.

On Mon, Apr 20, 2015 at 12:28 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Iresh,
>
> > First of all I would like to thank for making an answer and I beg my
> > pardon to write back to earlier,I followed your instruction and I ran
> > everything stated here .Unfortunately it ended up with the same error as
> > 'geometry did not converge '. I request to have your further
> > instructions on this matter.
> >
>
> I am not exactly sure, what else I could do for you. Given your geometry
> and the input file I've posted already, I managed to optimize your
> geometry without any problems (using dftb+ 1.2 and the Slater-Koster set
> mio). Consequently, it should work for you as well, unless
>
> * you use a different geometry as the one you have posted
>
> * you use a different SK-set from mio
>
> * You use a different DFTB+ version than 1.2 (although that should make
> no difference)
>
> Please check in detail, whether you did everything as indicated. Also,
> make sure to use the binary which can be downloaded from the website to
> exclude any compilation related issues (which again should not matter...)
>
>   Best regards,
>
>   Bálint
>
> --
> 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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>
>
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