PhBaseWorkChain: better handler for convergence
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mbercx
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mbercx
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@bastonero integrated my nitpick. ^^ I'm happy to merge this now, unless you still have comments/updates since we started this PR 1.5 years go 🙈 |
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Note: RTD was having trouble finding the GitHub references when cloning the repository and checking out the branch, seems closing and reopening the PR fixes this issue. |
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Simply reducing the `alpha_mix` does not always fix convergence issues. Here we increase the default number of iterations into the mixing by setting `nmix_ph` to 8 in the `PhBaseWorkChain` protocol, and check this value when handling the error. The rate of the `alpha_mix` reduction is also increased, and below a certain threshold a multi mix approach is tried. Afterwards, the handler finishes the strategies.
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Plain lowering down the alpha mix could not work always. The
nmix_phis already an improvement, leading to the usage of more iterations into the mixing. The rate of the alpha mix change is also increased, and below a certain threshold a multi mix approach is tried. Afterwards, the handler finishes the strategies.