<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=windows-1250">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<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 Andrii,</p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt;">> SCF run is fine, file hp.x run gives:<br>
> Index of the second rotated atom= 0<br>
> Error in routine symonpair (1):<br>
> Out of bounds</span></font><br>
</p>
<p><br>
</p>
<p>It is strange that the pw.x codes works fine while you have some issues with hp.x. These two codes use the same routine symonpair.
<br>
</p>
<p><br>
</p>
<p>Which version of QE do you use? Can you share please your input and output files (via Google Drive) so that we can investigate your problem in more detail?</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>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></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"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
</div>
<span style="font-family:Cambria,Georgia,serif"></span><font color="808080"></font><span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
<span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></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 Johannes Meusburger - STFC UKRI <Johannes.Meusburger@stfc.ac.uk><br>
<b>Sent:</b> Wednesday, October 13, 2021 10:25:41 PM<br>
<b>To:</b> Andrii Shyichuk; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Hubbard U+V for a large system</font>
<div> </div>
</div>
<div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear Andriii,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As far as I know, the default settings limit DFT + U + V to 50 atoms. However, this should be readily adjusted by changing the natx parameter in the Modules/parameters.f90 (<a href="https://gitlab.com/QEF/q-e/-/blob/develop/Modules/parameters.f90">Modules/parameters.f90
· develop · QEF - Quantum Espresso Foundation / q-e · GitLab</a>) to your system size.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Also, having a look at your input file I do not think that you should <span style="color:rgb(32, 31, 30);font-family:"Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif;font-size:14.6667px;background-color:rgb(255, 255, 255);display:inline !important">
Hubbard_U(3) = 1d-10 AND Hubbard_V(3,3,1), since Hubbard_V(3,3,1) already refers to the on-site Hubbard U for atom 3. To sum up, if you are using DFT + U use Hubbard_U, if you are using DFT + U + V just use the Hubbard_V keyword.</span> </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
The solutions to both of these problems are well described in the pw.x input description (<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm471">pw.x: input description (quantum-espresso.org)</a>, hence I thought you might find it helpful to give
it a read. Also, I highly recommend working your way through the examples on the QE github page (<a href="https://github.com/QEF/q-e/blob/master/HP/examples/example10/reference/LiCoO2.scf.in">q-e/LiCoO2.scf.in at master · QEF/q-e · GitHub</a>).</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
HTH,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Johannes Meusburger</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ISIS Neutron and Muon Source & Diamond Light Source & University of Exeter, UK</div>
<div id="appendonsend"></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 Andrii Shyichuk via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, October 13, 2021 8:52 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Hubbard U+V for a large system</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">Dear Users,<br>
<br>
I'm trying to run a DFT+U+V Hubbard parameters calculation (hp.x) on a <br>
system with 80 atoms.<br>
<br>
SCF run is fine, file hp.x run gives:<br>
<br>
Index of the second rotated atom= 0<br>
Error in routine symonpair (1):<br>
Out of bounds<br>
<br>
How can the second rotated atom be zero?<br>
<br>
My input is based on the YouTube "Tutorial on DFT+U+V using Quantum <br>
ESPRESSO (v6.7)".<br>
The +U+V settings are:<br>
lda_plus_u = .true.<br>
lda_plus_u_kind = 2<br>
Hubbard_U(3) = 1d-10<br>
Hubbard_V(1,1,1) = 1d-10<br>
Hubbard_V(2,2,1) = 1d-10<br>
Hubbard_V(3,3,1) = 1d-10<br>
Hubbard_V(4,4,1) = 1d-10<br>
...<br>
Hubbard_V(80,80,1) = 1d-10<br>
<br>
Is it a bug, or is it just the question of some parameter tweaking?<br>
I've already increased natx to 150.<br>
<br>
Thank you.<br>
Andrii Shyichuk, University of Wroc³aw.<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</span></font></div>
<p><span style="font-size: 6pt;">This email and any attachments are intended solely for the use of the named recipients. If you are not the intended recipient you must not use, disclose, copy or distribute this email or any of its attachments and should notify
the sender immediately and delete this email from your system. UK Research and Innovation (UKRI) has taken every reasonable precaution to minimise risk of this email or any attachments containing viruses or malware but the recipient should carry out its own
virus and malware checks before opening the attachments. UKRI does not accept any liability for any losses or damages which the recipient may sustain due to presence of any viruses. </span></p>
</div>
</body>
</html>