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<p>Dear Reinaldo,</p>
<p><br>
</p>
<p>set_hubbard_n is the principal quantum number <br>
</p>
<p>set_hubbard_l is the orbital quantum number</p>
<p>hubbard_occ is the occupation of the shell corresponding to <span>set_hubbard_n and
<span>set_hubbard_l</span><br>
</span></p>
<p><span><br>
</span></p>
<p><span>For example, let's take Fe: [Ar] 3d6 4s2. We want to apply Hubbard U to 3d6 states. Therefore,</span></p>
<p><span><span>set_hubbard_n</span> = 3</span></p>
<p><span><span>set_hubbard_l</span> = 2 -> d</span></p>
<p><span><span>hubbard_occ</span> = 6.0</span></p>
<p><span><br>
</span></p>
<p><span>Another example, Gd: [Xe] 4f7 5d1 6s2. Here we need to choose to which states do we want to apply Hubbard U, 4f7 or 5d1. In Quantum ESPRESSO, 4f7 is chosen, hence:</span></p>
<p><span></p>
<p><span><span>set_hubbard_n</span> = 4<br>
</span></p>
<p><span><span>set_hubbard_l</span> = 3 -> f<br>
</span></p>
<p><span><span>hubbard_occ</span> = 7.0</span></p>
<p><span><br>
</span></p>
<p><span><font size="2"><span style="font-size:10pt">> Element hubbard_n hubbard_l hubbard_occ<br>
> ======= ========== ========= ===========<br>
> As 3 1 3.0<br>
> Arsenic has 3d^{10} 4s^{2} 4p^{3} electronic configuration. Could it <br>
> be a mistake for Arsenic in set_hubbard_n.f90 or am I missing <br>
> something about the nomenclature?</span></font><br>
</span></p>
<br>
</span>
<p></p>
<p><span>Yes, apparently there is a mistake for As. It seems that 4p3 is considered here, hence it must be:</span></p>
<p><span><span></p>
<p><span><span>set_hubbard_n</span> = 4<br>
</span></p>
<p><span><span>set_hubbard_l</span> = 1 -> p<br>
</span></p>
<p><span><span>hubbard_occ</span> = 3.0</span></p>
</span><br>
</span>
<p></p>
<p><span></span><span></p>
<div><sup><span style="font-size:12pt">Thank you for reporting this problem.</span></sup></div>
<div><sup><br>
</sup></div>
<div><sup><span style="font-size:12pt">Greetings,</span></sup></div>
<div><sup><span style="font-size:12pt">Iurii</span><br>
</sup></div>
</span><span></span><span></span><span></span><br>
<p></p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Reinaldo Pis Diez <reinaldo.pisdiez@gmail.com><br>
<b>Sent:</b> Thursday, February 27, 2020 11:12:18 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Adding a new element for LDA+U jobs</font>
<div> </div>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear folks<br>
<br>
According to the user guide, LDA+U works for a few elements, the <br>
list of them can be found in set_hubbard_l.f90 and set_hubbard_n.f90 <br>
(both in Modules) and in tabd.f90 in PW/src. QE 6.5 is being used.<br>
<br>
Looking at set_hubbard_l, I guess that hubbard_l is the l_max <br>
quantum number (l = 0 for H, l = 1 for C, N, O, etc). Looking at <br>
tabd, it is clear that hubbard_occ is the occupation of the above <br>
l_max.<br>
<br>
I'm confused about the meaning of hubbard_n. I first guessed that it <br>
is related to the n quantum number because the following examples:<br>
<br>
Element hubbard_n hubbard_l hubbard_occ<br>
======= ========== ========= ===========<br>
H 1 0 1.0<br>
C,N,O 2 1 2.0,3.0,4.0<br>
Ga, In 3,4 2 10.0<br>
<br>
but the following is not clear to me:<br>
<br>
Element hubbard_n hubbard_l hubbard_occ<br>
======= ========== ========= ===========<br>
As 3 1 3.0<br>
<br>
Arsenic has 3d^{10} 4s^{2} 4p^{3} electronic configuration. Could it <br>
be a mistake for Arsenic in set_hubbard_n.f90 or am I missing <br>
something about the nomenclature?<br>
<br>
Thanks in advance, regards<br>
<br>
Reinaldo<br>
<br>
Center of Inorganic Chemistry<br>
Natl Univ of La Plata<br>
Argentina<br>
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