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<div class="moz-cite-prefix">On 3/4/24 06:20, Wilber Muriel wrote:<br>
</div>
<blockquote type="cite"
cite="mid:PH7PR14MB5320360CDBD62A043B804704D1232@PH7PR14MB5320.namprd14.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</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>
<p><br>
</p>
<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>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:PH7PR14MB5320360CDBD62A043B804704D1232@PH7PR14MB5320.namprd14.prod.outlook.com">
<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>
</blockquote>
<p><br>
</p>
<br>
<blockquote type="cite"
cite="mid:PH7PR14MB5320360CDBD62A043B804704D1232@PH7PR14MB5320.namprd14.prod.outlook.com">
<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>
</blockquote>
<p><br>
</p>
<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>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:PH7PR14MB5320360CDBD62A043B804704D1232@PH7PR14MB5320.namprd14.prod.outlook.com">
<div><span
style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<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>
<div><span
style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<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>
</blockquote>
<p><br>
</p>
<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>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:PH7PR14MB5320360CDBD62A043B804704D1232@PH7PR14MB5320.namprd14.prod.outlook.com">
<div><span
style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<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>
<div><span
style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div><span
style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Thank
you for your attention</span></div>
<div><span
style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div><span
style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<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>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<div class="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="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
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