How to use linear response method to calculate Hubbard U in CP2K

[Jundi Wang]

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

[Matt Watkins]

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