[CP2K-user] [CP2K:22058] Re: spin-orbit coupling calculation in CP2K

[Mohammadreza Shirazi]

Dear  Jun-Bo, 

In short, the answer is yes. Please, look at this publication for further 
information "https://pubs.acs.org/doi/10.1021/acs.jpcb.5c05851". 

Best wishes,
Reza
On Friday, January 23, 2026 at 10:03:54 AM UTC+1 Junbo Lu wrote:

> Dear all,
>   Does CP2K support the spin-orbit coupling calculation? I want to obtain 
> the band structure of IrO2 solid with SOC.
>   With my best regards,
>   Jun-Bo
>

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