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

Marcella Iannuzzi marci... at gmail.com
Fri Jul 2 07:01:19 UTC 2021

Hi ...

to avoid the error message remove


On Friday, July 2, 2021 at 6:14:00 AM UTC+2 bri... at gmail.com wrote:

> 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?
> Thanks
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