[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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