Author Topic: SCF convergence  (Read 511 times)

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Offline nisreen

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SCF convergence
« on: November 2, 2020, 09:00 »
Dear team,

I'm working on a large system (interface) with more than 1000 atom, however the SCF iteration is not converging at all, I've tried to increase the K-points and changing the basis functions but same issue, can I adopt the no SCF calculations? is it accurate enough? if not, what can I do to solve the SCF convergence issue?

any suggestions will be much appreciated

thanks
« Last Edit: November 2, 2020, 10:43 by nisreen »

Offline mlee

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Re: SCF convergence
« Reply #1 on: November 3, 2020, 08:12 »
This is not easy to guide it.
But if you have a large or complex configuration, you can try to converge step by step as a rough and constraint condition at first, then tighter condition using the pre-optimization configuration.