[CP2K-user] Basics of DFT simulations (Clarifications)

Brian Lancaster brianol... at gmail.com
Fri Jul 2 04:14:00 UTC 2021

I am a beginner to DFT and have been studying to work on a project of mine 
on Si nanostructures. It would be immensely helpful if someone experienced 
can assist me in building the input files required.
I try to optimize the cell of the bulk material using the attached script 
optimize.inp but gets an error "Berry phase moments for non uniform MOs' 
occupation numbers not implemented" 

What exactly does this error refer to and how should it be addressed?

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