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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Dear QE users and developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I am currently performing XAS calculations of C-K edge and attempting to reproduce the results shown in Figure 4 of the paper
<a href="file:///C:/Users/Y056502/AppData/Local/Temp/MicrosoftEdgeDownloads/6f0f4fe2-a6f3-4cc9-bfc6-d3172563b686/s41467-024-46138-6.pdf">
Nature Communications(2024)15:1898</a>.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">However, I am encountering difficulties in reproducing the results for DGEBA cured with PACM.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The results I obtained are included below, and I have also attached the input and potential files for reference.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The potential files not included due to their large size.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><img border="0" width="318" height="182" style="width:3.3083in;height:1.9in" id="図_x0020_1" src="cid:image001.png@01DB3511.50E06140"></span><span lang="EN-US" style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I noticed a discrepancy between the bulk(black line) in fig. 4 and DGEBA+PACM(yellow line) on the right.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">In the paper, the 2nd peak in the bulk spectrum overlaps with PACM(blue line) and 1st peak is sharper,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">but in my results, this overlap does not occur, and the yellow line(bulk) is shifted negatively.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I would greatly appreciate any advice or guidance on this matter.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Thank you very much for your time and assistance.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Takahisa Ishiyama<o:p></o:p></span></p>
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