[CP2K-user] [CP2K:19473] CP2K v2023.2 - Spin-Orbit Coupling Calculation

[Jie Huang]

Dear Matthias:

I appreciate your quick response and the clarification regarding the 
limitation. It helps me better understand the situation. 

Kind regards, 

Jie

On Monday, November 6, 2023 at 11:45:46 AM UTC+2 Krack Matthias wrote:

> Dear Jie Huang
>
>  
>
> Note, that SOC is only available for the calculation of some (very few) 
> properties during a post-SCF calculation. The preceding wavefunction 
> optimization is not performed with SOC.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Jie 
> Huang <jackhu... at gmail.com>
> *Date: *Monday, 6 November 2023 at 10:06
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:19468] CP2K v2023.2 - Spin-Orbit Coupling Calculation
>
> Dear developers,
>
> I'd like to express my gratitude for your ongoing efforts in developing 
> and updating CP2K.
>
> I recently tried out the latest version, CP2K v2023.2, and noticed the 
> addition of a new pseudopotential file 'GTH_SOC_POTENTIALS' in the `data` 
> folder.
>
> I'd like to perform PDOS calculations with spin-orbit coupling (SOC). And 
> I modified my input file by using 'POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS' 
> instead of 'POTENTIAL_FILE_NAME GTH_POTENTIALS'. The calculations were 
> executed without errors. However, I am not sure this is the correct 
> procedure to use this feature. Could you please provide some guidance?
>
> Your response would be greatly appreciated.
>
> Best regards, 
>
> Jie Huang
>
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