How does CP2K perform BZ integration

[Nam Tran]

Dear CP2K's experts

I recently moved to CP2K from Quantum Espresso. 

Most of the exercies and publication I found on the CP2K website does not use k-point sample for their calculations. 

Is it correct that the BZ integration is perfromed only at Gama point only?. 

So in order to increase the accuracy of small unit cell I need to MULTIPLE_UNIT_CELLS (That leeds to smaller BZ volume and higher mesh density ?)

Best regards

Nam

[Patrick Gono]

Dear Nam,

Yes, by default, only the gamma point is sampled and you need to converge with respect to the size of your supercell.

Multiple k-points are implemented, but you might encounter difficulties with certain methods or approaches that are not conmpatible with multiple k-point calculations:

https://www.cp2k.org/faq:kpoints 

For an example, see this tutorial:

https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation  

Yours sincerely,

Patrick Gono 

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