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

Snehith Adabala snehithav.che at gmail.com
Tue Jun 7 14:53:18 CEST 2022


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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