Dear
Nanchen<div>
After reading this
literature,
I have conducted the following tests: (1) increasing the GRID Fex to 500 and 1000; (2) modifying the RI_REGION to 6.0; and (3) performing both modifications simultaneously. However, the resulting spectra do not show significant differences from previous ones. Subsequently, I attempted to change the functional (as shown in the figure), but the issue of a significant peak appearing before the main peak remains unresolved. Could you please advise on what steps I should take next?</div><div> Thank you in advance for your time and help.</div><div>Eason<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2026年6月9日星期二 UTC+8 14:48:41<Nan Dong> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><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="box-sizing:border-box;outline:currentcolor;color:rgba(0,0,0,0.87);display:inline-block;font-family:Roboto,arial,sans-serif;font-size:12.000001px" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://doi.org/10.1021/acs.jpclett.5c02836&source=gmail&ust=1781246026072000&usg=AOvVaw3LEurWhOJX9mEEr5bK1q6r">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></blockquote></div>
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