aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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`PhBaseWorkChain`: better handler for convergence #986

Open bastonero opened 7 months ago

bastonero commented 7 months ago

Plain lowering down the alpha mix could not work always. The nmix_ph is 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.