DFTB skf files input
Sushi
lennard... at gmail.com
Mon Nov 20 14:43:01 UTC 2017
Oi,
in the manual
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/DFTB/PARAMETER.html)
it is described, how I should provide skf files for DFTB calculation as an
input (SKF Keyword followed by 3 words), but I am seriously wondering what
three keywords the input is requesting (I could understand 2 (O O for
oxygen oxygen for example), but what is the third keyword?)
Moreover I am wondering, whether I can use the files provided by
https://www.dftb.org/parameters/download/halorg/halorg-0-1-cc/ without
modifications?
Thanks in advance
Cheers
Sushi
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