[CP2K-user] [CP2K:20216] Re: How to use linear response method to calculate Hubbard U in CP2K

[Matt Watkins]

I don't belive this is currently implemented in cp2k. You might be able to 
script something to the effect.

On Friday 10 May 2024 at 16:23:08 UTC+1 Jundi Wang wrote:

> 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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