[CP2K-user] [CP2K:20201] How to use linear response method to calculate Hubbard U in CP2K
Jundi Wang
wangjundi1201 at gmail.com
Fri May 10 15:18:07 UTC 2024
Dear CP2K developers,
I am writing to ask how to use linear response method to calculate Hubbard
U in CP2K. I find the way to do both the self-consistent calculation and
the Non-self-consistent calculation, but I don't know how to apply energy (α)
to a specific orbital of a specific atom to obtain the corresponding
electron occupation number. I don't know if there is a function that can be
implemented in cp2k.
Thank you for your help,
wjd
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