[DFTB-Plus-User] (no subject)

[Bálint Aradi]

Dear Veerpal Kaur,

> I am getting an error while running the program to plot the density of
> states for As2S3 as follows :
> 
> Error: SCC is not converged, maximal SCC iterations exceeded
> 
> Can you please tell me the solution for this error ?

First of all, try to understand your system. Is it metallic? Is it
non-metallic? Does it have dangling bonds? Maybe you need more k-points.
Maybe some electronic temperature could help. Maybe, your system is just
ill defined. Maybe, you specified the boundary conditions (lattice
vectors) incorrectly. Maybe, you just did not specify the right
MaxAngularMomentum for the elements.

Hard to say, as you did not give any details. But you could try the
suggestions above, as those things you always should check anyway.

  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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