<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body>
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear All,</p>
<p><br>
</p>
<p><span>> As far as I remember you might want to go up to 150-200 eV (if not more for some cases) to be converged with respect to sum rule.</span><br>
</p>
<p><br>
</p>
<p>Yes, this is the point. Integrations must be done to high energies, and this is not expensive at all using turbo_spectrum.</p>
<p><br>
</p>
<p>Best,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, "EmojiFont", "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Anibal Bezerra <anibal.bezerra@unifal-mg.edu.br><br>
<b>Sent:</b> Saturday, July 4, 2020 4:57:15 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Sum rule violation - turbo_eels</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
Dear QE users and developers,</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
<br>
</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
I'm using turbo_eels + turbo_spectrum to get the dielectric function of gold and aluminum alloys. The calculations finish with no major problems, however, the output file showed a violation of around 17% of the sum rule. I've increased the k points sampling
with no appreciable changes to the sum rule. I've changed the method between TDDFT and IPA, with no significant changes to the rule.</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
<br>
</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
Is it a problem with the pseudopotential (I've tried NC and USPP from SSSP Material Cloud)?</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
<br>
</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
I'm using a small q vector (~0,001) to get the minimum perturbation to the system, could it be the problem?</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
<br>
</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
Thanks in advance</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
<br>
</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
Anibal Bezerra</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
The Federal University of Alfenas</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
Alfenas - MG</div>
<div style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)" class="gmail_default">
Brazil<br>
</div>
<br>
</div>
</div>
</body>
</html>