[DFTB-Plus-User] C-C Slater-Koster File Suitable for Electronic-Bandstructure Calclations

Lachlan Oberg u5805496 at anu.edu.au
Mon Apr 17 12:08:54 CEST 2017


I am using DFTB+ to produce electronic band structures of diamond. However, I have found that although the pbc parameter set reproduces correct features, it fails to produce the correct energies. Does anyone know of a C-C Slater-Koster file suitable for electronic band-structure calculations?



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