[CP2K-user] Unrestricted geometry optimization

Brian Day 22b... at gmail.com
Mon Feb 4 20:51:12 UTC 2019

Hello Ziling,

I know it's been quite some time since you posted this, but I was just 
dealing with the same issue and found the solution. You are mixing BLYP 
basis sets with the PBE functional and D3 for PBE. Try changing to all PBE 
or all BLYP, and this should solve the issue.

For any future users who might come across this error, in my case the issue 
was specific to the D3 portion not matching, as when I did not use D3, I 
never encountered this error. And when the D3 functional matched, I also 
never had this error. 

Frustratingly, for whatever reason, it does not seem to break in the same 
way every time, even for the exact same code. but the issue was in fact 
mixing the two functionals while using D3. 

Best of luck!

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