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Dear Andriii,</div>
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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>
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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>
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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>
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HTH,</div>
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Johannes Meusburger</div>
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ISIS Neutron and Muon Source & Diamond Light Source & University of Exeter, UK</div>
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<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>
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<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>
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