[DFTB-Plus-User] Waveplot Basis from skgen

Christian Søndergaard Pedersen chrsop at dtu.dk
Wed Jun 17 17:47:41 CEST 2020


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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