<p style="margin-top: 0px; margin-bottom: 0px; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Hello,<p style="margin-top: 0px; margin-bottom: 0px; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> <p style="margin-top: 0px; margin-bottom: 0px; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">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: <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE/SOC.html" target="_blank" rel="noopener noreferrer" tabindex="-1" disabled="true">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE/SOC.html</a>]. 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) [<a href="https://doi.org/10.1103/PhysRevB.58.3641" target="_blank" rel="noopener noreferrer" tabindex="-1" disabled="true" style="font-size: 12pt;">https://doi.org/10.1103/PhysRevB.58.3641</a>]. The potential file is sourced from the CP2K GitHub repository [link: <a href="https://github.com/cp2k/cp2k/blob/master/data/GTH_SOC_POTENTIALS" target="_blank" rel="noopener noreferrer" tabindex="-1" disabled="true" style="font-size: 12pt;">https://github.com/cp2k/cp2k/blob/master/data/GTH_SOC_POTENTIALS</a>]. However I am encountering the error: "unknown subsection BAND_STRUCTURE of section PROPERTIES". I am using the latest version of CP2K [2024.3] [[<a href="https://www.cp2k.org/version_history" target="_blank" rel="noopener noreferrer" tabindex="-1" disabled="true">https://www.cp2k.org/version_history</a>]].<p style="margin-top: 0px; margin-bottom: 0px; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> <p style="margin-top: 0px; margin-bottom: 0px; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">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.<p style="margin-top: 0px; margin-bottom: 0px; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> <p style="margin-top: 0px; margin-bottom: 0px; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Best regards, Mridhula -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/fea3b075-28ed-416b-a8cd-fbefa084f619n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/fea3b075-28ed-416b-a8cd-fbefa084f619n%40googlegroups.com</a>.