[CP2K-user] How does CP2K perform BZ integration

Nam Tran trann... at gmail.com
Mon Jul 22 04:09:03 CET 2019


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
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