[CP2K-user] [CP2K:20154] about DFT+U calculation under k-points

xuan wang xwgarrett at gmail.com
Tue Apr 30 14:35:19 UTC 2024


Dear CP2K developers,
I learn that currently for DFT+U calculations, CP2K do not support the 
consideration of k points. I am performing the calculation of surface 
Pourbaix diagrams, and the large supercell make it hard for the calculation 
of possible monolayers of different adsorbants, due to the large cell with 
so many situations. 
I am wondering if CP2K will support DFT+U calculations for small unit cell 
with consideration of k points as soon as possible, which is important for 
surface Pourbaix diagram to my belief.

Best regards,
Garrett 

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