<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<meta name="Generator" content="Microsoft Exchange Server">
<!-- converted from text --><style><!-- .EmailQuote { margin-left: 1pt; padding-left: 4pt; border-left: #800000 2px solid; } --></style>
</head>
<body>
<div>Dear Hogyi Zhao,<br>
> The HP calculation in itself is some sort of post-processing technique also<br>
<br>
No. It is not a post processing technique. It is a linear response calculation. Check the PRB 2018 paper about this approach.<br>
<br>
Greetings,<br>
Iurii<br>
<br>
--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
STI - IMX - THEOS and NCCR - MARVEL<br>
Swiss Federal Institute of Technology Lausanne (EPFL)<br>
CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881<br>
http://people.epfl.ch/265334<br>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Hongyi Zhao <hongyi.zhao@gmail.com><br>
<b>Sent:</b> Wednesday, October 28, 2020 12:38:42 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">On Wed, Oct 28, 2020 at 7:36 AM Hongyi Zhao <hongyi.zhao@gmail.com> wrote:<br>
><br>
> On Mon, Oct 26, 2020 at 5:24 PM Timrov Iurii <iurii.timrov@epfl.ch> wrote:<br>
> ><br>
> > Dear Hongyi Zhao,<br>
> ><br>
> ><br>
> > > So, it would be better if we can further refine the result obtained by<br>
> > > the second solution by some technical post-processing. This is just<br>
> > > what I mean.<br>
> ><br>
> ><br>
> > I would simply redo the vc-relaxation with tighter convergence thresholds for the total energy and force, and then redo the HP calculation.<br>
><br>
> Agree with you and got it. Any post-processing technique must base on<br>
> a strictly good structure from the very beginning.<br>
<br>
The HP calculation in itself is some sort of post-processing technique also.<br>
<br>
><br>
> Regards,<br>
> HY<br>
><br>
> ><br>
> ><br>
> > > In fact, the affiliation is automatically added as the signature. But<br>
> > > the very long quoted messages may make it more difficult to discover it.<br>
> ><br>
> ><br>
> > Ok, thanks, I haven't noticed that.<br>
> ><br>
> ><br>
> > Greetings,<br>
> ><br>
> > Iurii<br>
> ><br>
> ><br>
> > --<br>
> > Dr. Iurii TIMROV<br>
> > Postdoctoral Researcher<br>
> > STI - IMX - THEOS and NCCR - MARVEL<br>
> > Swiss Federal Institute of Technology Lausanne (EPFL)<br>
> > CH-1015 Lausanne, Switzerland<br>
> > +41 21 69 34 881<br>
> > <a href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a><br>
> > ________________________________<br>
> > From: users <users-bounces@lists.quantum-espresso.org> on behalf of Hongyi Zhao <hongyi.zhao@gmail.com><br>
> > Sent: Thursday, October 22, 2020 2:45:18 PM<br>
> > To: Quantum ESPRESSO users Forum<br>
> > Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x<br>
> ><br>
> > On Thu, Oct 22, 2020 at 6:23 PM Timrov Iurii <iurii.timrov@epfl.ch> wrote:<br>
> > ><br>
> > > > Is it possiable for me to iterate on the result of the first solution<br>
> > > > to achieve more precise results?<br>
> > ><br>
> > > I do not understand your question.<br>
> ><br>
> > Sorry for my unclear/erroneous/misleading description.<br>
> ><br>
> > You said the following,<br>
> ><br>
> > > The second solution is faster but maybe less accurate. The first solution is longer but more accurate.<br>
> ><br>
> > So, it would be better if we can further refine the result obtained by<br>
> > the second solution by some technical post-processing. This is just<br>
> > what I mean.<br>
> ><br>
> ><br>
> > > Please do not forget to add your affiliation.<br>
> ><br>
> > In fact, the affiliation is automatically added as the signature. But<br>
> > the very long quoted messages may make it more difficult to discover<br>
> > it.<br>
> ><br>
> > Regards,<br>
> > --<br>
> > Assoc. Prof. Hongyi Zhao <hongyi.zhao@gmail.com><br>
> > Theory and Simulation of Materials, Xingtai Polytechnic College<br>
> > NO. 552 North Gangtie Road, Xingtai, China<br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
> > users mailing list users@lists.quantum-espresso.org<br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> ><br>
> > _______________________________________________<br>
> > Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
> > users mailing list users@lists.quantum-espresso.org<br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
><br>
><br>
> --<br>
> Assoc. Prof. Hongyi Zhao <hongyi.zhao@gmail.com><br>
> Theory and Simulation of Materials, Xingtai Polytechnic College<br>
> NO. 552 North Gangtie Road, Xingtai, China<br>
<br>
<br>
<br>
-- <br>
Assoc. Prof. Hongyi Zhao <hongyi.zhao@gmail.com><br>
Theory and Simulation of Materials, Xingtai Polytechnic College<br>
NO. 552 North Gangtie Road, Xingtai, China<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
</div>
</span></font>
</body>
</html>