[DFTB-Plus-User] How resolve geometry did not converge

[Bálint Aradi]

Dear Iresh,

On 04/13/2015 10:53 AM, Iresh Shamika wrote:
> I tried the geometry optimization using DFTB+ for furyl fulgides
> molecules in solid state.I couldn't make it .I like to how use K point
> values and the other parameters I increased the number of steps more
> than 200 too.All the time I ended up with GEOMETRY DID NOT CONVERGE
> .please help.

Hard to say anything without details. Have a look at how your geometry
evolve. Try to analyse the reasons for the convergence failure. Does the
maximal force component at least go down? Does the geometry evolve into
a meaningful direction? Is your geometry well defined with respect of
the periodic boundary conditions.

  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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