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Especially for GGA calculations convergence might get stuck above the chosen convergence criterion. Then the kkr_scf workflow fails to recognize that a calculation has reached 'soft'-convergence already and resets to the last 'properly successful' calculation before submitting the next calculations (possibly indefinitely). This has, for example happenend here:
It would be better if KKR recognized such soft convergence and this could then be passed on to the kkr_scf workflow which should then stop (possibly with 'soft' convergence marked).
The text was updated successfully, but these errors were encountered:
Especially for GGA calculations convergence might get stuck above the chosen convergence criterion. Then the kkr_scf workflow fails to recognize that a calculation has reached 'soft'-convergence already and resets to the last 'properly successful' calculation before submitting the next calculations (possibly indefinitely). This has, for example happenend here:
It would be better if KKR recognized such soft convergence and this could then be passed on to the kkr_scf workflow which should then stop (possibly with 'soft' convergence marked).
The text was updated successfully, but these errors were encountered: