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Problematic nitrogen basis in examples #92

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vanderhe opened this issue Jul 29, 2024 · 0 comments · May be fixed by #93
Open

Problematic nitrogen basis in examples #92

vanderhe opened this issue Jul 29, 2024 · 0 comments · May be fixed by #93
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documentation Improvements or additions to documentation

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@vanderhe
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The one-center calculation of nitrogen, as defined in examples/mio/skdef.hsd, does currently not converge, seemingly due to numerical instabilities owing to an extremely large basis (MaxPowers=3).

According to my tests, this is the case since (at least) v0.2, i.e. before the mixer overhaul.
@vanderhe vanderhe linked a pull request Aug 8, 2024 that will close this issue
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@vanderhe vanderhe added the documentation Improvements or additions to documentation label Aug 23, 2024
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Work around numerical instability of the mio N example vanderhe/skprogs
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