[CP2K-user] [CP2K:20794] All-electron Geometry Optimization of EMIBF4

[Nicholas Laws]

Hi all,

I am trying to do a geometry optimization for energy minimization of EMIBF4 
using the aug-cc-pvtz basis set (attached below) and WB97X-D XC-functional. 
It seems that my optimization requires hundreds of SCF steps before 
convergence (as seen in the attached .out file) and I was wondering if 
there are any recommendations for doing all-electron geometry 
optimizations, especially for the one I discuss in this post (current 
implementation can be viewed in the attached .inp file)? Please let me know 
if there any additional information that I can clarify.

Thank you, and I look forward to hearing from you.

All my best,
Nick

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