[CP2K-user] [CP2K:20886] Error in BAND_STRUCTURE SOC Setup in CP2K v2024.3

[Krack Matthias]

The section name is &BANDSTRUCTURE and not &BAND_STRUCTURE.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Mridhula Venkatanarayanan <mridhula.v.narayanan at gmail.com>
Date: Friday, 8 November 2024 at 15:11
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20883] Error in BAND_STRUCTURE SOC Setup in CP2K v2024.3

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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