Problem in DFTB with files from DFTB.org

Jan-Niclas Luy luyjan... at gmail.com
Mon May 7 11:09:48 UTC 2018


A small follow up from my own tests.

Systems containing only C, H, Si worked fine. There seems to be something 
wrong with how CP2K uses the CN parameters. What is the use of the second 
line in heteronuclear parameter files in CP2K?
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