[DFTB-Plus-User] SCC Never converged inn DFTB MD

[ACHYUT SUBEDI]

Hello everyone,

I was trying to DFTB MD for my structure which contains a metal and a few
organic elements.

I first tried to relax the structure and take the relaxed structure to
perform DFTB MD.

Initially I was facing the SCC Convergence issue even after 10000
iterations. So I searched in the DFTB Discussion to solve this issue.

It was suggested that if I use a very high electronic temperature, the SCC
Converges and then I can use that converged charge to perform further
calculations.


But in my case, even if I used converged charges, the SCC didn't converge
and no forces and energy outputs were written.

NOTE: I tried using maximum iteration cycles to be 20000 as well but
the SCC error instead of decreasing, always increased!


Is there a specific parameter that I can tweak to make this SCC Converge?


I look forward to hearing from you all soon.

I have attached my input file and slurm file for your reference.

Best regards
Achyut Subedi
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