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<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Dear </span>
<font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Hongyi Zhao</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">,</span></p>
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<p><font size="2"><span style="font-size:10pt">> 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.</span></font><br>
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<p>I would simply redo the vc-relaxation with tighter convergence thresholds for the total energy and force, and then redo the HP calculation.<br>
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<p><font size="2"><span style="font-size:10pt">> 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.</span></font><br>
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<p>Ok, thanks, I haven't noticed that.</p>
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<p>Greetings,</p>
<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
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<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>
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<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> Thursday, October 22, 2020 2:45:18 PM<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>
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<div class="PlainText">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>
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