<p>For reference, the Supporting Information of <em>Small</em> 2024 (DOI: 10.1002/smll.202408432) states:</p> <blockquote> <p>“The calculation of the C and O K-edge, used to reproduce the binding energies of 1s electrons, was achieved by applying the Gaussian augmented plane wave method (GAPW). For the C and O elements, all electrons were explicitly considered (no pseudopotentials) and 6-311G** all-electron basis sets were employed to expand the molecular orbitals. The calculations of the energies of the core states were based on the Slater transition potential method with half-core hole approximation, where initial and final state effects were accounted for by electronic energy eigenvalue calculations after removing half an electron from the core state.”</p> </blockquote> <p>In my case, I am using CP2K version 2025.1, and I am planning to calculate the C 1s and O 1s binding energies for adsorbates on a metallic surface slab model.</p> <p>Conventionally, core-level binding energies are often computed using a pseudopotential containing an explicit core hole (for example, ΔSCF with a core-hole pseudopotential). However, in this work the authors instead employ an all-electron GAPW treatment with a half-core-hole Slater transition potential and extract the binding energy from the core eigenvalue.</p> <p>I would greatly appreciate any guidance on the recommended way to implement this approach correctly in CP2K.</p><p>Thank you very much in advance..</p><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, February 20, 2026 at 6:08:56 PM UTC+9 Harry Lim wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Professor Iannuzzi, <div><br></div><div>I attach the following outputs from my calculations.</div><div>Is there a special keyword that I can search?</div><div>Currently I just grep "Total energy" from the main output file.</div><div><br></div><div>I'm sorry that I'm a new user of CP2K.</div><div>Please let me know if you need more information .<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, February 20, 2026 at 5:58:41 PM UTC+9 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>Activating the XAS section you should get a first GS SCF and one additional SCF for each excited atom from ATOMS_LIST . </div><div>Is this the case?</div><div>Sharing the output would help to understand what the problem is.</div><div>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, February 20, 2026 at 9:53:11 AM UTC+1 Harry Lim wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Dear CP2K developers and users,</p> <p>I am trying to reproduce C 1s and O 1s binding energies (from XPS simulation) using CP2K, following the methodology described in the Supporting Information of the following paper:</p> <p>“Reaction Intermediates Involved in the Epoxidation of Ethylene Over Silver Revealed by In Situ Photoelectron Spectroscopy”<br> Man Guo, Nanchen Dongfang, Qiang Liu, Marcella Iannuzzi, Jeroen Anton van Bokhoven, Luca Artiglia,<br> <em>Small</em> 2024, DOI: 10.1002/smll.202408432. <a href="https://onlinelibrary.wiley.com/doi/10.1002/smll.202408432?af=R" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://onlinelibrary.wiley.com/doi/10.1002/smll.202408432?af%3DR&source=gmail&ust=1771675299831000&usg=AOvVaw0T6R7-WlwQ_QBTWa2FqbrT">https://onlinelibrary.wiley.com/doi/10.1002/smll.202408432?af=R</a></p> <p>“Slater transition potential method with half-core hole approximation using GAPW and all-electron basis sets.”</p> <p>According to the SI, they:</p> <p>Performed geometry optimization with GPW + GTH pseudopotentials<br> Switched to GAPW<br> Treated C and O as all-electron (no pseudopotentials)<br> Used 6-311G all-electron basis sets<br> Applied the Slater transition potential method (half-core-hole)<br> Extracted binding energies from core-level eigenvalues after removing half an electron</p> <p>I have added the following in the input file of my final states (with core-hole).</p> <div><div><div><div></div></div></div><div dir="ltr">&XAS <br> RESTART .FALSE.<br> METHOD TP_HH <br> STATE_TYPE 1S <br> ATOMS_LIST 37 ! target atom index<br> ADDED_MOS 200<br><br> &SCF<br> MAX_SCF 300<br> EPS_SCF 1.0E-6<br><br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.2<br> NBROYDEN 10<br> &END MIXING<br><br> &SMEAR<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 500<br> &END SMEAR<br> &END SCF<br><br> &LOCALIZE<br> &END LOCALIZE<br>&END XAS<br></div></div> <p>But the calculation keeps give me the same total energy as the initial state (without core-hole). I'd appreciate if someone can point out the mistake? </p><p>Thank you in advance for any advice or examples you can share.</p> <p>With best regards,<br></p></blockquote></div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> 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>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/7aba986a-8228-479d-9052-167c6b55b995n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/7aba986a-8228-479d-9052-167c6b55b995n%40googlegroups.com</a>.<br />