[CP2K-user] [CP2K:20883] Error in BAND_STRUCTURE SOC Setup in CP2K v2024.3

[Mridhula Venkatanarayanan]

Hello,


I am attempting to perform a spin-orbit coupling (SOC) calculation in a 
Gamma-only DFT SCF setup for my perovskite system by enabling SOC under 
the BAND_STRUCTURE subsection in the main FORCE_EVAL section. I am 
following the instructions in the CP2K documentation [link to 
documentation: 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE/SOC.html
]. To accommodate the relativistic SOC interactions, I am using the HGH 
potential parameters for my system, as described in the reference paper by 
Hartwigsen, Goedecker, and Hutter, Eq. (18) and (19) [
https://doi.org/10.1103/PhysRevB.58.3641]. The potential file is sourced 
from the CP2K GitHub repository [link: 
https://github.com/cp2k/cp2k/blob/master/data/GTH_SOC_POTENTIALS]. However I 
am encountering the error: "unknown subsection BAND_STRUCTURE of section 
PROPERTIES". I am using the latest version of CP2K [2024.3] [[
https://www.cp2k.org/version_history]].


For your reference, I have attached the input, output, and HGH potential 
files. Any guidance on resolving this issue would be greatly appreciated. 
Thank you.


Best regards,
Mridhula

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