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
Regarding ALGO = ALL accuracy for electronic convergence
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scpeter@jncasr
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alexey.tal
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Re: Regarding ALGO = ALL accuracy for electronic convergence
Dear scpeter@jncasr,
In principle, the converged solution should be the same for different algorithm. However, it is possible that some algorithms struggle to converge to this solution. To give a more specific answer, I would need to see the input files for your system. Please see the forum guidelines.
In principle, the converged solution should be the same for different algorithm. However, it is possible that some algorithms struggle to converge to this solution. To give a more specific answer, I would need to see the input files for your system. Please see the forum guidelines.