I try to calculate CaB6 with high lmax and rgkamx values. With the latestet version (1.3.15), there the following error occurs:
Error(sbessel): lmax out of range: 52.
This problem never occurs with older versions, e.g. 1.1.4. Reducing Rgkmax from 10 to 9 and lmax from 12 to 10 seems to help. Anyhow, I don't want to reduce these parameters since it is needed for the topology analysis.
(It seems, that "52" is associated with the lnpsd variable.)
Thanks for your help!
There should be no need to have such a large lmaxvr for any calculation. However, you can change the hard limit of 50 in the subroutine in 'sbessel.f90' to something higher (it's a very conservative cut-off).
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