Regarding ALGO = ALL accuracy for electronic convergence
Posted: Wed Apr 05, 2023 4:48 am
Hi
So, I was trying to do an electronic convergence for the CeO2 slab model, but I could not get convergence better than dE 10^-5 with ALGO = N and F. I tried various mixing parameters but no luck. When I tried with ALGO = ALL it is getting converged though it is bit slow. So my question is if there will be any difference in the density and other parameters compared to other minimization algorithms.
Thankyou
So, I was trying to do an electronic convergence for the CeO2 slab model, but I could not get convergence better than dE 10^-5 with ALGO = N and F. I tried various mixing parameters but no luck. When I tried with ALGO = ALL it is getting converged though it is bit slow. So my question is if there will be any difference in the density and other parameters compared to other minimization algorithms.
Thankyou