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kkr_scf workflow does not recognize stagnating convergence #22

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PhilippRue opened this issue Aug 30, 2019 · 0 comments
Open

kkr_scf workflow does not recognize stagnating convergence #22

PhilippRue opened this issue Aug 30, 2019 · 0 comments
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@PhilippRue
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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:
grafik

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).

@PhilippRue PhilippRue added the bug label Aug 30, 2019
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