CETable outputs 0ABS(ETA) EXCEEDS 1000 on large configurations

[hbekker]

Dear Ming Feng,

The following configuration

fac.SetAtom('Th')
fac.Closed('1s', '2s', '2p', '3s', '3p', '3d', '4s', '4p', '4d') 

fac.Config('n1', '4f9')
fac.Config('n2', '4f8 5s1')

gives " 0ABS(ETA) EXCEEDS 1000" when running CETable (on 'n1' to 'n2' if I remember correctly). Is there anything that can be done about this issue?

Thanks,
Hendrik

[mfgu]

Hi hendrik, this message is largely harmless. its due to some transitions having very small excitation energy. the coulomb bethe approximation for high partial waves has problems numerically. the calculations then switch to plane wave born approximation in such cases.

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On Wed, Jul 7, 2021 at 4:06 PM hbekker ***@***.***> wrote: Dear Ming Feng, The following configuration fac.SetAtom('Th') fac.Closed('1s', '2s', '2p', '3s', '3p', '3d', '4s', '4p', '4d') fac.Config('n1', '4f9') fac.Config('n2', '4f8 5s1') gives " 0ABS(ETA) EXCEEDS 1000" when running CETable (on 'n1' to 'n2' if I remember correctly). Is there anything that can be done about this issue? Thanks, Hendrik — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#509>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ADE6X4MI2F24QL2RZVHAH4DTWSXUNANCNFSM477KVLKQ> .

[hbekker]

Thank you. I have left the script running this time and indeed it seems to have completed without issues.