[CP2K-user] [CP2K:20934] Non-SCF Occupation Calculation for Linear Response DFT+U in cp2k

[Romi_LUO]

Dear CP2K Developers,

I am currently trying to calculate the Hubbard U parameter using the linear 
response approach in cp2k for a DFT+U setup. I have successfully obtained 
the occupations from the self-consistent response. However, I am struggling 
with how to obtain the non-self-consistent response occupations.

Specifically, I am trying to perform a calculation where only the electron 
density and occupations are updated without performing a full SCF 
iteration, in order to obtain the non-self-consistent occupations. I 
couldn't find a way to achieve this in cp2k. Could you please advise on how 
I can configure cp2k to only update the electronic density without running 
a complete SCF?

Any guidance or examples of input parameters to perform this type of 
non-SCF calculation would be immensely helpful.

Thank you very much for your assistance.

Here is some reference of linear response approach:
https://doi.org/10.1103/PhysRevB.71.035105
https://www.vasp.at/wiki/index.php/Calculate_U_for_LSDA%2BU

Best regards,
Luo Rong Hao  

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/1adb73d9-206b-4809-a455-a0a57fe5408bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241128/27ffdde9/attachment-0001.htm>