I have question on convergence problem in electronic optimization of surface slab. I had no problem in convergence when I use relatively smaller slab and bigger slab with “weak polarity and simple geometry”. However, if I want to simulate “big and complex” surface systems that have more than like 5 different ion species, point defect, and strong surface perturbation to have stable charge distribution, I can’t have electornic convergence easily. I thought about options that I can choose.
- Just wait until electronic strucuture is converged.
- Use ALGO=Normal not Fast
- Play with Mixing parameters ( I am using default values)
Please let me know what will be the good ways to solve this problem.
Any help will be apprecited.
I didn’t find the right solution from the Internet.
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