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<p><font face="Helvetica, Arial, sans-serif">Hi,</font></p>
<p><font face="Helvetica, Arial, sans-serif">In any case, the most
recent version of West seems to be 3.1.1. Maybe the problem does
not appear with it. You might try.</font></p>
<p><font face="Helvetica, Arial, sans-serif">JC Conesa</font></p>
<p><font face="Helvetica, Arial, sans-serif"></font><br>
</p>
<div class="moz-cite-prefix">El 28/02/2019 a las 17:24, Zhou
Jianqiang escribió:<br>
</div>
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<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
I just have a quick look at the WEST manual, the GW on HES06
should be correctly implemented... Sorry for my previous fast
reply.</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
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<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Sky</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="signature">
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color:#000000; font-family:Calibri,Helvetica,sans-serif">
<div><font size="2" face="'Times New Roman'" color="#333333"><span
style="line-height:18px"><i>--------------------------------------------------------------------------------------------------</i></span></font></div>
<div><span style="line-height:21px"><i><font size="2"><span
style="font-size:10pt">Jianqiang (Sky) ZHOU</span></font></i></span></div>
<span style="font-size:10pt"></span>
<div><span style="line-height:21px"><i><font size="2"><span
style="font-size:10pt">European Theoretical
Spectroscopy Facility</span><br>
<span style="font-size:10pt">Institut des NanoSciences
de Paris (INSP)</span><br>
</font></i><i><font size="2">
<h3 class="r"><span style="color:rgb(117,123,128);
font-size:10pt">Sorbonne Université - Case 840 - 4
place Jussieu</span><br>
</h3>
</font></i></span><span style="line-height:21px"><i><font
size="2">
<div><span style="font-size:10pt">Barre 2232, étage 2,
pièce 11</span><br>
<span style="font-size:10pt">75005 PARIS</span></div>
</font></i></span></div>
<div><i style="line-height:21px; font-size:12pt"><font
size="2"><a
href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu"
target="_blank" style="color:rgb(0,104,207)"
moz-do-not-send="true">http://etsf.polytechnique.fr/People/Sky</a></font></i></div>
<div><i style="line-height:21px; font-size:12pt"><font
size="2">tel : +33 (0)1 69 33 44 85</font></i></div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>发件人:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> 代表 Zhou
Jianqiang <a class="moz-txt-link-rfc2396E" href="mailto:jqzhou_hit@hotmail.com"><jqzhou_hit@hotmail.com></a><br>
<b>发送时间:</b> 2019年2月28日 15:54<br>
<b>收件人:</b> Lucas Nicolás Lodeiro Moraga; Quantum Espresso
users Forum<br>
<b>主题:</b> [QE-users] 答复: WEST CODE 3.0</font>
<div> </div>
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<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Hi Lucas,</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Normally GW is done on top of KS-LDA. You want to do GW on top
of hybrid functionals whose validity needs to be carefully
checked, because of double counting in the two
approximations. <span style="color:rgb(0,0,0);
font-family:Calibri,Helvetica,sans-serif; font-size:12pt">I
am not aware of the WEST code maybe their GW implementation
already takes into account the exchange included in
different hybrid functionals like HSE06. If not this might
explain the discrepancies in your benchmark. </span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span style="color:rgb(0,0,0);
font-family:Calibri,Helvetica,sans-serif; font-size:12pt"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span style="color:rgb(0,0,0);
font-family:Calibri,Helvetica,sans-serif; font-size:12pt">Cheers,</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span style="color:rgb(0,0,0);
font-family:Calibri,Helvetica,sans-serif; font-size:12pt"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span style="color:rgb(0,0,0);
font-family:Calibri,Helvetica,sans-serif; font-size:12pt">Sky</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div id="x_signature">
<div id="x_divtagdefaultwrapper" dir="ltr"
style="font-size:12pt; color:#000000;
font-family:Calibri,Helvetica,sans-serif">
<div><font size="2" face="'Times New Roman'" color="#333333"><span
style="line-height:18px"><i>--------------------------------------------------------------------------------------------------</i></span></font></div>
<div><span style="line-height:21px"><i><font size="2"><span
style="font-size:10pt">Jianqiang (Sky) ZHOU</span></font></i></span></div>
<span style="font-size:10pt"></span>
<div><span style="line-height:21px"><i><font size="2"><span
style="font-size:10pt">European Theoretical
Spectroscopy Facility</span><br>
<span style="font-size:10pt">Institut des
NanoSciences de Paris (INSP)</span><br>
</font></i><i><font size="2">
<h3 class="x_r"><span style="color:rgb(117,123,128);
font-size:10pt">Sorbonne Université - Case 840 -
4 place Jussieu</span><br>
</h3>
</font></i></span><span style="line-height:21px"><i><font
size="2">
<div><span style="font-size:10pt">Barre 2232, étage
2, pièce 11</span><br>
<span style="font-size:10pt">75005 PARIS</span></div>
</font></i></span></div>
<div><i style="line-height:21px; font-size:12pt"><font
size="2"><a
href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu"
target="_blank" style="color:rgb(0,104,207)"
moz-do-not-send="true">http://etsf.polytechnique.fr/People/Sky</a></font></i></div>
<div><i style="line-height:21px; font-size:12pt"><font
size="2">tel : +33 (0)1 69 33 44 85</font></i></div>
</div>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>发件人:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> 代表 Lucas
Nicolás Lodeiro Moraga <a class="moz-txt-link-rfc2396E" href="mailto:lucas.lodeiro@ug.uchile.cl"><lucas.lodeiro@ug.uchile.cl></a><br>
<b>发送时间:</b> 2019年2月28日 15:44<br>
<b>收件人:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>主题:</b> [QE-users] WEST CODE 3.0</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div>Hello community.</div>
<div><br>
</div>
<div>I want to do a G0W0 calculation over HSE06 and PBE0
calculation, with WEST code (version 3.0)<span
class="x_x_gmail-tlid-translation x_x_gmail-translation"><span
title="" class="x_x_gmail-">, but I'm facing some
difficulties and discrepancies</span></span>.</div>
<div><br>
</div>
<div>After I have done a G0W0 over PBEsol and PBE
calculation over the same structure (system) and the
required time to complete the calculation it is around 24
hrs, but in hybrid case the time is absurdly greater. Is
this normal?.</div>
<div>On the other hand, I have done a benchmark for an
simple system, and i found discrepances in the
quasi-particle energy (about 0.1 and 1.0 eV) between Gamma
and GammaComplex (Kpoints = Gamma and Kpoints = Automatic
1 1 1 0 0 0 respectively).<br>
</div>
<div><br>
</div>
<div>I read the Govoni's papers, and send to him some
doubts, but he did not answer to me, for that I ask here.
There are somebody with experience in WEST code?</div>
<div><span class="x_x_gmail-tlid-translation
x_x_gmail-translation"><span title="" class="x_x_gmail-">I
need someone with whom I can talk about these issues
and
<span class="x_x_gmail-tlid-translation
x_x_gmail-translation"><span title=""
class="x_x_gmail-">give feedback.</span></span></span></span></div>
<div><span class="x_x_gmail-tlid-translation
x_x_gmail-translation"><span title="" class="x_x_gmail-"><span
class="x_x_gmail-tlid-translation
x_x_gmail-translation"><span title=""
class="x_x_gmail-"><br>
</span></span></span></span></div>
<div><span class="x_x_gmail-tlid-translation
x_x_gmail-translation"><span title="" class="x_x_gmail-"><span
class="x_x_gmail-tlid-translation
x_x_gmail-translation"><span title=""
class="x_x_gmail-">Regards!<br>
</span></span></span></span></div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766</pre>
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