[DFTB-Plus-User] Waveplot Basis from skgen

[Christian Søndergaard Pedersen]

While playing around with this, I have encountered two more issues which I am not sure how to deal with:


First, skgen produces a basis for both the (occupied) 5p orbital and the (unoccupied) 6p orbital. My ValenceShell includes the 6p orbital. Which of these is correct to use?


Second, I have an occupied 4f orbital (which is not included in the ValenceShell). However, the coeffs_* files generated by skgen does not include a basis for the 4f orbital, rather, there are bases for coeffs_5f.tag and coeffs_6f.tag. Both of these figure with


@occupation:real:0:

  0.000000E+000


Again, which of these bases is the correct to use?


Kind regards
Christian Søndergaard

________________________________
Fra: Christian Søndergaard Pedersen
Sendt: 17. juni 2020 17:47:41
Til: dftb-plus-user at mailman.zfn.uni-bremen.de
Emne: Waveplot Basis from skgen


Hello,


I wish to use the Waveplot program to benchmark some .skf-files generated from skgen. I need to write the Basis { } block, but I cannot figure out which Basis information to use. skgen creates four separate directories (labelled 'comp.xxxx' for some string xxxx) for the relevant element, each of which contains complete information of the Basis needed by Waveplot (i.e. exponents and coefficients for all necessary orbitals). How can I decide which of the subdirectories to extract the basis from?


Best regards,
Christian Søndergaard
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