[DFTB-Plus-User] I could never get SCC converged for this structure

[Achyut Subedi]

Hello everyone,

I have been using DFTB for ab-initio molecular dynamic simulations for
different materials.
Recently I tried to do some calculations for the structure attached.
The problem is no matter what mixers I use or what parameters I use, the
SCC is never converged.

I tried setting the high electronic temperature and getting the initial
guess changes from it and then initializing the simulation at target
temperature as well. But the SCC converges for one step and then it always
rises or fluctuates.

Can anybody help me solve this problem by reproducing my problem? I would
be grateful.

Thank you for your time and consideration.

-- 
Best Regards
Er. Achyut Subedi
Registered Mechanical Engineer
(IOE, TU, Nepal)
+977-9847703110
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