<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body>
<div>
<div>
<div dir="ltr" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
Dear Thomas </div>
<div dir="ltr" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<br>
</div>
<div dir="ltr" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
Thank you . I have realized that after posting the question here . The pdos should most probably be in that order too.</div>
<div dir="ltr" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<br>
</div>
</div>
<div id="ms-outlook-mobile-signature">
<div><br>
</div>
Get <a href="https://aka.ms/o0ukef">Outlook for iOS</a></div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Thomas Brumme <tbrumme@msx.tu-dresden.de><br>
<b>Sent:</b> Thursday, July 8, 2021 6:10:19 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; Elio Physics <Elio-Physics@live.com><br>
<b>Subject:</b> Re: [QE-users] order of the quantum number mj in the pDOS output</font>
<div> </div>
</div>
<div>
<p>Dear Elie,</p>
<p><br>
</p>
<p>looking at the beginning of one of my outputs of projwfc.x I can see that the states are always ordered</p>
<p>ascending, i.e., beginning the lowest m_j. Thus, I guess that the order is -3/2, -1/2, 1/2, 3/2</p>
<p>Really in the beginning it is written "Atomic states used for projection"...<br>
</p>
<p><br>
</p>
<p>Regards</p>
<p><br>
</p>
<p>Thomas<br>
</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 7/8/21 12:57 AM, Elio Physics wrote:<br>
</div>
<blockquote type="cite"><style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear all,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I am trying to extract the partial density of states of a system in the presence of the spin orbit coupling (SOC). For example in the j=3/2 file, we have four columns as expected:</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
pdos(E)_1 pdos(E)_2 pdos(E)_3 pdos(E)_4
<div> 0.000E+00 0.000E+00 0.000E+00 0.000E+00</div>
<div> 0.000E+00 0.000E+00 0.000E+00 0.000E+00</div>
<span> 0.000E+00 0.000E+00 0.000E+00 0.000E+00</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Which column corresponds to which mj value? What is the underlying order? Is it -3/2, -1/2, 1/2, 3/2 or -3/2 3/2, -1/2, 1/2?</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>I tried to look at the PROJWFC documentation online but could not get a direct answer for the SOC case. Any help would be appreciated.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Thanks in advance</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Elie <br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Federal University of Rondonia</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Brazil.<br>
</span></div>
<br>
<fieldset class="x_mimeAttachmentHeader"></fieldset>
<pre class="x_moz-quote-pre">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="x_moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="x_moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<pre class="x_moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel: +49 (0)351 463 40844
email: <a class="x_moz-txt-link-abbreviated" href="mailto:thomas.brumme@tu-dresden.de">thomas.brumme@tu-dresden.de</a></pre>
</div>
</body>
</html>