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

[Brian Lancaster]

Thank you

On Friday, July 2, 2021 at 12:31:19 PM UTC+5:30 Marcella Iannuzzi wrote:

> Hi ...
>
> to avoid the error message remove
>     &PRINT
>       &MOMENTS
>       &END
>     &END
>
> Best
> Marcella
>
> 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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