DFTB problems with mio-1-1 parameter set

terra... at gmail.com terra... at gmail.com
Thu Aug 16 18:13:33 CEST 2018


Hi
Thanks very much for your help. It does fix the problem! What about the 
X-Y.skf file when X=Y, e.g. in file O-O.skf, the fourth line reads 20*1.0 
also, do we keep it as it is? 
BTW, it will be great if someone can redirect me to some materials that 
explains the format of dftb parameter files.

Best Regards
Jiasen Guo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180816/4b8c4a90/attachment.html>


More information about the CP2K-user mailing list