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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The section name is &BANDSTRUCTURE and not &BAND_STRUCTURE.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Mridhula Venkatanarayanan <mridhula.v.narayanan@gmail.com><br>
<b>Date: </b>Friday, 8 November 2024 at 15:11<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20883] Error in BAND_STRUCTURE SOC Setup in CP2K v2024.3<o:p></o:p></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black">Hello,<o:p></o:p></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black">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">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">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">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">https://www.cp2k.org/version_history</a>]].<o:p></o:p></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black">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.<o:p></o:p></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<span style="font-family:"Calibri",sans-serif;color:black">Best regards,<br>
Mridhula<o:p></o:p></span></p>
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