elk1.3.15: Error(sbessel): lmax out of range

Elk Users
2011-07-04
2013-06-11
  • Carina Börrnert

    Dear collegues,
    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!
    Carina 

     
  • John Kay Dewhurst

    Hi Carina,

    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).

    Best wishes,
    Kay.

     

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