<br />Hi Eason,<div><br /></div><div>the GRID of Fe seems still small, you could check this <a href="https://doi.org/10.1021/acs.jpclett.5c02836" title="DOI URL" style="caret-color: rgb(0, 0, 0); box-sizing: border-box; outline: currentcolor; color: rgba(0, 0, 0, 0.87); transition: color 0.3s; overflow-wrap: break-word; display: inline-block; margin-block-end: 0.125rem; font-family: Roboto, arial, sans-serif; font-size: 12.000001px;">https://doi.org/10.1021/acs.jpclett.5c02836</a> </div><div>It simulated Fe L-edge, and tested functionals (HF portions), basis-sets, RI REGION, and also GRID (LEBEDEV, RADICAL) in SI. </div><div>Some factors influenced the shape of spectrum a lot. </div><div><br /></div><div>Best,</div><div>Nanchen </div><div><br /></div><div><br /><div><div dir="auto">在2026年6月9日星期二 UTC+2 08:28:37<Eason Jane> 写道：<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div>Dear <span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; white-space: nowrap;">Marcella</span></div> I have already tried (1) changing the GRID to CUTOFF 500 and REL_CUTOFF 60; (2) changing the GRID Fex parameters to 200, 300; (3) increasing the RI_REGION to 5.0. However, none of these adjustments resulted in any significant changes in the values. <br /> Thank you in advance for your time and help.<div>Eason</div><div><br /><div><div dir="auto">在2026年6月8日星期一 UTC+8 15:05:12<Marcella Iannuzzi> 写道：<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><br />Hi<div><br /></div><div>Have you tried to modify some settings in XAS_TDP like the GRID, the RI_REGION, the RI basis set?</div><div><br /></div><div>Regards</div><div>Marcella</div><div><br /></div><div><div dir="auto">On Monday, June 8, 2026 at 7:51:44 AM UTC+2 <a rel="nofollow">easo...@gmail.com</a> wrote:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div>Dear Marcella<br /><br /> After performing the calculation using FDMNES, I observed a small peak before the main peak (the black line). However, the spectrum obtained from the CP2K calculation (the blue line) shows a huge peak in the same region. This makes me suspect that the data for this peak might be incorrect, and I am also concerned that my parameter settings may be improperly configured. Therefore, I am seeking some assistance. <br /></div><div><div> Thank you in advance for your time and help.</div><div>Eason</div></div><div><div dir="auto">在2026年6月6日星期六 UTC+8 22:29:13<Marcella Iannuzzi> 写道：<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">Hi Eason<div><br /></div><div>What is exactly the problem. </div><div>The output seems OK</div><div>Regards</div><div>Marcella<br /><br /></div><div><div dir="auto">On Thursday, June 4, 2026 at 10:34:02 AM UTC+2 <a rel="nofollow">easo...@gmail.com</a> wrote:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">Dear Community，<div> I would like to ask a question regarding a recent calculation. After adding an O<span style="font-family: "Google Sans Text", sans-serif; line-height: 1.15; margin-top: 0px;">2</span> molecule as an axial ligand to an <span style="font-family: "Google Sans Text", sans-serif; line-height: 1.15; margin-top: 0px;">Fe-N4</span> structure, the calculated XAFS spectrum using CP2K shows an intense peak at ~6999 eV. Could anyone kindly provide some insights into why this happens? I have found that this specific feature appears whenever the Fe center is bonded to O or S atoms. </div><div> （ GLOBAL ：
RUN_TYPE ENERGY theoretical method：PBEh_ADMM with HFX of 45.000 % without RI-HFX basis set and pseudopotential：DZVP-MOLOPT-SR-GTH OT
GAPW
TD-DFT
</div><div> Fex ：
POTENTIAL ALL BASIS_SET：def2-TZVP）</div><div> Thank you in advance for your time and help.</div><div>Eason</div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></div></blockquote></div></div>
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