CP2K v2023.2 - Spin-Orbit Coupling Calculation

[Jie Huang]

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

[Krack Matthias]

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

 

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[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