Defaults for ecutwfc and ecutrho - #200
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Note to self: guard is keyed on ecutwfc absence only, so a user-provided ecutrho gets silently overwritten. Feature is also inactive for the default sg15 library (cutoffs.json only shipped for PseudoDojo). Both need fixing if the idea is ported. |
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This PR adds default values for
ecutwfcandecutrho.Recommended cutoffs for individual species come from
aiida-pseudo; the final recommendation is calculated as the maximum of the recommended cutoffs for all of the species in the system at hand.This comes with a strong warning that relying in these defaults is not recommended and it is better to perform a proper convergence test.