[CP2K-user] CP2K DFT Calculations with Basis Set/ECP from EMSL

Martin G martin.g... at freenet.de
Sat Aug 17 11:43:37 UTC 2019


Dear all,

I would like to run geometry optimizations with the cc-pVTZ-PP basis set 
and the corresponding ecp from EMSL Basis set Exchange.
However, I am getting an error message regarding the pseudopotential:
"An invalid potential type <cc-pVTZ-PP_ECP> was specified for the atomic 
kind <Sn  "

Is there something wrong with the format provided by EMSL or is there a 
mistake in my input? 
Thank you in advance!
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