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<span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Thank you for your answer, you can try to perform some tests and the results are as expected.</span>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> en nombre de Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Enviado:</b> lunes, 4 de marzo de 2024 2:35 a. m.<br>
<b>Para:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Asunto:</b> Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF</font>
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<div class="x_moz-cite-prefix">On 3/4/24 06:20, Wilber Muriel wrote:<br>
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</style><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">"occupations='from_input' " and "occupations='from_input'
" and "occupations='from_input' ".</span> </blockquote>
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<p>Well, you only need to set it once. However, note that this option is only supposed to be used with a single k-point. I do not think it works with more than one 9apart from being very cumbersome to use)<br>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">OCCUPATIONS</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">1.0 1.0 ..... 0.0 0.0..... spin up</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">1.0 1.0 ..... 0.0 0.0..... spin down</span></div>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">I would like to know: By specifying the two options mentioned above, the order of the orbitals remains unchanged during the whole optimization process?</span></div>
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<p>No, the orbitals do what they want with the aim to minimize the total energy, and the fact that the eigenvalues are sorted in increasing order of energy.<br>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><br>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Is it necessary to use some specific diaginalization algorithm?</span></div>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Is it necessary to specify any other option?</span></div>
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<p>Not that I know, I'm also note sure it will work the way you are trying to do. I recommend you try to reproduce some simple literature case first.</p>
<p>cheers<br>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">If any user can provide me with a tutorial, I would be very grateful.</span></div>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Thank you for your attention</span></div>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><br>
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<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">Wilver M.</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">PhD Student in Physics</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">University Of Chile</span></div>
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<div class="x_moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" class="x_moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/" class="x_moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
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