[CP2K:9933] Problematic DFTB geometry optimization

Maxime Van den Bossche maxime.cp.v... at gmail.com
Thu Feb 1 13:10:40 UTC 2018

Dear Juerg,

Thanks a lot for your input -- I will indeed make a closer
comparison between CP2K and DFTB+ (at least now I 
know that it is a type of calculation that should in principle
work with the CP2K DFTB module). In the mean time, 
I can add that the same problem exists when using the 
SKF files from the 'matsci' set from dftb.org. 

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