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

[Bálint Aradi]

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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