DFTB skf files input

Sushi lennard... at gmail.com
Mon Nov 20 15:43:01 CET 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171120/a3169d19/attachment.html>


More information about the CP2K-user mailing list