[DFTB-Plus-User] Fwd: Regarding Segmentation error and SCC not converged error

[Bálint Aradi]

Dear A.V.Snehith,

are you sure, you use the right SK-files? Using your input, I get a 
convergence within 5 SCC steps.

Best regards,

Bálint


On 07.06.22 14:53, Snehith Adabala wrote:
> I have been trying to compute the DFTB recipe of TiO2 DOS, and I have 
> started the calculation after 100 iterations; I got an error message 
> "*SCC is not converged, maximal SCC iterations exceeded*", later I have 
> searched the manual and added the command "MaxSccIterations = 200", and 
> after reaching 150th iteration there I received an error message 
> "*Program received Signal: SISSEGV: Segmentation fault - invalid memory 
> reference*". Could you please let me know about it and suggest a solution?
> 
> I am attaching the error message images and the input files I used for 
> computing below.
> 
> -- 
> A.V.Snehith
> Chemistry Department
> 
> 
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-- 
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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