<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
</head>
<body>
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear Andrew,</p>
<p><br>
</p>
<p><span>> From looking into the code a bit it appears to me that it generates a 3x3x3 supercell with (I am guessing) ħR in each direction of the lattice vectors.</span><br>
</p>
<p><br>
</p>
<p>Right</p>
<p><br>
</p>
<p><span>> I see that for the orginal unit cell the indices go 1-nat</span><br>
</p>
<p><br>
</p>
<p>Right</p>
<p><br>
</p>
<p><span>> ...but I am unsure on how the indices in the adjacent unit cells are chosen.</span><br>
</p>
<p><br>
</p>
<p>See the routine q-e/PW/src/<span>intersite_V.f90</span>, lines 88-113.</p>
<p><br>
</p>
<p>When sc_size=1 you have a supercell 3x3x3, when sc_size=2 you have 5x5x5, etc. In most cases 3x3x3 is enough.</p>
<p><br>
</p>
<p><span>> I would like to specify a hubbard V between atom1 at the edge of the unit cell R=[0,0,0] and a nearest neighbor, atom2, in an adjacent unit cell R=[0,0,1].</span><br>
</p>
<p><br>
</p>
<p>It can be quite painful to do all this "by hand". I suggest to use the HP code, and you will get all possible pairs of neighbors automatically, and then you choose what you want. We will try to prepare some tutorial about DFT+U+V in the near future.<br>
</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, "EmojiFont", "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</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> users <users-bounces@lists.quantum-espresso.org> on behalf of Andrew Supka <supkaand@gmail.com><br>
<b>Sent:</b> Sunday, July 19, 2020 1:27:09 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] lda_plus_u_kind=2</font>
<div> </div>
</div>
<div>
<div dir="auto">Thank you for the response. From looking into the code a bit it appears to me that it generates a 3x3x3 supercell with (I am guessing) ħR in each direction of the lattice vectors. I see that for the orginal unit cell the indices go 1-nat but
I am unsure on how the indices in the adjacent unit cells are chosen.
<div dir="auto"><br>
</div>
<div dir="auto">Is there a part of that code that you'd suggest I check for information on that?</div>
<div dir="auto"><br>
</div>
<div dir="auto">Andrew Supka</div>
<div dir="auto">Postdoc Physics</div>
<div dir="auto">Central Michigan University</div>
<br>
<br>
<div class="gmail_quote" dir="auto">
<div dir="ltr" class="gmail_attr">On Sat, Jul 18, 2020, 16:54 Matteo Cococcioni <<a href="mailto:matteo.cococcioni@unipv.it">matteo.cococcioni@unipv.it</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>This part of the code is still not so user-friendly (in fact still under improvement).</div>
<div>yes the code recognizes all the neighbors at the same distance and puts the same V between them. You just need to find one of them in the unit cell and make sure that that atom (or one of its periodic replicas) belongs to the proper star of neighbors you
are treating with V.</div>
<div>In order to do that it might be a good idea to shift the reference atom to the center of the cell, so you increase the chances to find one of its neighbors in the unit cell.</div>
<div><br>
</div>
<div>HTH</div>
<div><br>
</div>
<div>Matteo<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Il giorno sab 18 lug 2020 alle ore 17:38 Andrew Supka <<a href="mailto:supkaand@gmail.com" target="_blank" rel="noreferrer">supkaand@gmail.com</a>> ha scritto:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="auto">I have been experimenting with the developers version cloned from gitlab. I would like to specify a hubbard V between atom1 at the edge of the unit cell R=[0,0,0] and a nearest neighbor, atom2, in an adjacent unit cell R=[0,0,1]. It appears
that the code automatically finds the equivalent atoms to the site you put a hubbard U and applies the V to those also.
<div dir="auto"><br>
</div>
<div dir="auto">I have attempted to put the V on the equivalent to atom2 in R=[0,0,0] but it assumes I want the V between the two atoms in R=[0,0,0].</div>
<div dir="auto"><br>
</div>
<div dir="auto">I have also tried adding the V using an index corresponding to another unit cell. I'm not sure how the indices for the atoms are chosen when the algorithm finds equivalent sites. </div>
<div dir="auto"><br>
</div>
<div dir="auto">Is there a simple way to do what I detailed above? Also if I'm way off please let me know.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Thank you for any information you can provide.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Andrew Supka</div>
<div dir="auto">Postdoc Physics</div>
<div dir="auto">Central Michigan University</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>Matteo Cococcioni<br>
</div>
<div>Department of Physics<br>
</div>
University of Pavia<br>
Via Bassi 6, I-27100 Pavia, Italy<br>
tel +39-0382-987485<br>
<div>e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank" rel="noreferrer">
matteo.cococcioni@unipv.it</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
</body>
</html>