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Hi <font size="2"><span style="font-size:11pt" class="ContentPasted0">Kazume,</span></font></div>
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<font size="2"><span style="font-size:11pt" class="ContentPasted0">How large your system was. And with how many processors were you working ?</span></font></div>
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<pre><div style="background-color:white"><div style="background-color:white"><span style="background-color:white"><span class="ContentPasted1">------------------------------------------------<br></span></span></div><div style="background-color:white"><span style="background-color:white"><span class="ContentPasted1">Salma NAIMI</span><span></span></span><br class="ContentPasted1"></div><div style="background-color:white"><span style="background-color:white"><span class="ContentPasted1">PhD student - Mohamed 5 University-Rabat</span></span></div></div></pre>
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<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 Kazume NISHIDATE <nisidate@iwate-u.ac.jp><br>
<b>Sent:</b> Friday, March 3, 2023 12:24 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Are my PBE0 calculations running correctly?</font>
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<div class="PlainText">Just a note:<br>
<br>
> I think you need minutes to perform a new set of GGA and DFT+U<br>
> calculations using NC PPs. Otherwise you might lose years to<br>
> perform PBE0 calculations using PAW.<br>
<br>
It's me. I have lost a few months.<br>
No, actually, it is a year. (v_v ;)<br>
<br>
Now the NC PPs works well for my slab system in the HSE06<br>
calculation. It is very strange for me why the NC PPs are well<br>
suited for the hybrid functionals, though.<br>
<br>
Anyway, we should 'carefully' hear the voice of the masters<br>
first.<br>
<br>
<br>
> 2023/03/02 23:18$B!"(BGiuseppe Mattioli <giuseppe.mattioli@ism.cnr.it>$B$N%a!<%k(B:<br>
> <br>
> <br>
>> I want to do a comparison between GGA, GGA+U and PBE0. In GGA and GGA+U I used PAW pp, I don`t know if it will be right to use another type of pseudopotential, and be able to compare them because in previous publications I noticed that they always use same
pseudopotential.<br>
> <br>
> I think you need minutes to perform a new set of GGA and DFT+U calculations using NC PPs. Otherwise you might lose years to perform PBE0 calculations using PAW.<br>
<br>
<br>
<br>
<br>
$B@>4[?t2j(B<br>
Kazume NISHIDATE Ph.D<br>
<br>
Department of Systems Innovation Engineering,<br>
Graduate School of Science and Engineering, Iwate University<br>
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN<br>
Phone:+81-19-621-6391<br>
kazume.nishidate@gmail.com, nisidate@iwate-u.ac.jp<br>
<a href="https://sites.google.com/site/nisidatelab/">https://sites.google.com/site/nisidatelab/</a><br>
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