spin-orbit coupling calculation in CP2K

Junbo Lu

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Jan 23, 2026, 4:03:54 AM (5 days ago) Jan 23

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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

Mohammadreza Shirazi

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Jan 23, 2026, 7:34:54 AM (4 days ago) Jan 23

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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

Junbo Lu

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Jan 25, 2026, 12:31:14 AM (3 days ago) Jan 25

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Hi,

Thank you very much! Are there some relevant example files?

With my best regards,

Jun-Bo

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