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<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="moz-cite-prefix">On 7/8/21 12:57 AM, Elio Physics wrote:<br>
</div>
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Dear all,</div>
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<br>
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<div style="font-family: Calibri, Helvetica, sans-serif;
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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>
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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>
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<span><br>
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<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>
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<span><br>
</span></div>
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<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>
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<span><br>
</span></div>
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<span>Thanks in advance</span></div>
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<span><br>
</span></div>
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<span>Elie <br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
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<span>Federal University of Rondonia</span></div>
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<span>Brazil.<br>
</span></div>
<br>
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<pre class="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="moz-txt-link-abbreviated" href="mailto:thomas.brumme@tu-dresden.de">thomas.brumme@tu-dresden.de</a></pre>
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