<div dir="ltr"><div dir="ltr"><div>Dear Prof. Paolo and Dr. Chang, <br></div><div>Thank you, I appreciate your reply.<br></div><div><br></div><div>We recently reached out to the YAMBO
developers and learned that the density of states (DOS) is calculated in
units of (states/Ha). Accordingly, we have replotted the DOS using Quantum ESPRESSO
(QE) and YAMBO without applying any quasiparticle (QP) corrections,
converting the units to states per electron volt (states/eV). </div><div><br></div><div>The
DOS plot generated without QP corrections is expected to be consistent
with the results obtained from density functional theory (DFT) in QE.
However, I have observed a notable discrepancy in the DOS intensity, as illustrated in the attached plot.</div><div></div><div><div>I would appreciate your insights into the possible causes of
this difference and any suggestions you might have to address or
mitigate this issue.</div></div><div><br></div><div><div style="text-align:center"><img src="cid:ii_m63opy9u2" alt="Screenshot 2025-01-19 190142.jpg" width="488" height="291"><br></div><br></div><br><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 8, 2025 at 1:25 PM Chang, Xin <<a href="mailto:xin.chang@austin.utexas.edu" target="_blank">xin.chang@austin.utexas.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>
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Hello Zimmi,</div>
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Nice to meet you. The trend of your two calculations seems to be reasonable. Because the G0W0 corrects the band gap with the quasi-particle approach. If the parameters in your G0W0 calculation are reasonable (after convergence test), the conduction band is
elevated to a higher energy level by quasi-particle correction. Please feel free to let me know if you still have any questions. Best regards,</div>
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Xin</div>
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<div id="m_7364242156494814193m_2817219727261621826divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>发件人:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> 代表 Zimmi Singh <<a href="mailto:singh.60@kgpian.iitkgp.ac.in" target="_blank">singh.60@kgpian.iitkgp.ac.in</a>><br>
<b>发送时间:</b> 2025年1月7日 1:27<br>
<b>收件人:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>主题:</b> [QE-users] Difference in DOS intensity in QE and Yambo</font>
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<div>Dear Developers and Community, </div>
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<div>I am plotting the density of states (DOS) using Density Functional Theory (DFT) and the G0W0 method with the YAMBO code. However, I am observing significant differences in the DOS intensity values. It appears to me that both Quantum ESPRESSO (QE) and YAMBO
do not normalize the DOS values over the volume (unit: states/eV), so I would expect them to be similar, with only minor shifts due to the increased band gap in the G0W0 results. However, as shown in the attached picture, the DOS values differ considerably
by two orders of magnitude.</div>
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<div>I would greatly appreciate any suggestions or insights regarding other factors that might cause this significant mismatch in DOS intensity.</div>
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<div><img alt="dos.jpg" width="427" height="503" src="cid:ii_1947ed84e0c6dc4263b1"><br>
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<div><b><font><font>Best Regards</font></font></b></div>
<div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><font><font>Zimmi Singh</font></font></span></span></div>
<div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><i><font><font>Research_Scholar
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<div><span style="color:rgb(68,68,68)"><i>Department of Metallurgical and Materials Engineering<br>
Indian Institute of Technology, Kharagpur<br>
Kharagpur, India</i></span></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><div><br clear="all"></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><b><font><font>Best Regards</font></font></b></div><div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><font><font>Zimmi Singh</font></font></span></span></div><div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><i><font><font>Research_Scholar <br></font></font></i></span></span></div><div><span style="color:rgb(68,68,68)"><i>Department of Metallurgical and Materials Engineering<br>
Indian Institute of Technology, Kharagpur<br>
Kharagpur, India</i></span></div><div><font><font><br></font></font></div></div></div>
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