<div dir="ltr"><div>Thank you very much ...works perfectly!!!</div><div><br></div><div>Corina.<br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><font color="#888888">IBS Center for Quantum Nanoscience</font></div><font color="#888888">Seoul, South Korea</font></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 9, 2022 at 2:22 PM Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:<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>
<div dir="auto">This last issue has been fixed in the current release candidate:
<div dir="auto"><br>
</div>
<div dir="auto"><a href="https://gitlab.com/QEF/q-e/-/tree/qe-7.1-rc2" target="_blank">https://gitlab.com/QEF/q-e/-/tree/qe-7.1-rc2</a><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">Pietro</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">Il 9 giu 2022 6:54 AM, Corina Urdaniz <urdaniz.corina@qns.science> ha scritto:<br type="attribution">
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<div>Thank you very much for your quick answer and for your time. I read the paper carefully.
<br>
</div>
<div><br>
</div>
<div>Just as a comment, I tried the system: an atom of V on mgo, and I called the oxygen below the V as O1, but it didn't work either with eps=5.d-6.
<br>
</div>
<div><font size="1">ATOMIC_SPECIES<br>
V 50.9415 v_pbe_v1.4.uspp.F.UPF<br>
O1 15.999 O.pbe-nl-kjpaw_psl.1.0.0.UPF<br>
Mg 24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF<br>
O 15.999 O.pbe-nl-kjpaw_psl.1.0.0.UPF<br>
$(cat positions)<br>
K_POINTS automatic<br>
1 1 1 0 0 0<br>
<br>
HUBBARD (ortho-atomic)<br>
V V-3d V-3d 1 1 1.2<br>
V V-3d V-4s 1 1 0.5<br>
V V-3d O1-2p 1 2 2<br>
V V-4s V-4s 1 1 0.5<br>
</font></div>
<div><font size="1"><br>
</font></div>
<div>I applied your suggestion, I changed the eps to "eps=5d-5" and it works perfectly!..but... at the end of scf.out I get:
<br>
</div>
<div><b>.....<br>
</b></div>
<div>convergence has been achieved in 19 iterations<br>
<br>
Writing all to output data dir ./tmp/MgO.save/<br>
Message from routine qexsd_init:hubbard_v:<br>
XML printout for hubbard_v with background channels is not implemented<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine qexsd_init_dft: (1):<br>
Internal error: second Hubbard channel is present but hubb_n2 or hubb_l2 or U2 is not present<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div>thank you very much<b><br>
</b></div>
<div><b><br>
</b></div>
<div>all the best,<b><br>
</b></div>
<div><b><br>
</b></div>
<div><b><br>
</b></div>
<div>Corina.<b><br>
</b></div>
<div>
<div id="gmail-m_-3516784409563469824gmail-tw-target-rmn-container">
<pre id="gmail-m_-3516784409563469824gmail-tw-target-rmn" dir="ltr" style="text-align:left"><span><br></span></pre>
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<div><br>
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<div><br>
</div>
<div><br>
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<div>
<div>
<div dir="ltr">
<div dir="ltr">
<div><font color="#888888">IBS Center for Quantum Nanoscience</font></div>
<font color="#888888">Seoul, South Korea</font></div>
</div>
</div>
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Jun 8, 2022 at 8:54 PM Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> wrote:<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>
<div id="gmail-m_-3516784409563469824gmail-m_-7696204670594237137divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif">
<p>Dear Corina,</p>
<p><br>
</p>
<p>Please do not forget to indicate your affiliation.</p>
<p><br>
</p>
<p>You are trying to model a V-O dimer, right? Note that DFT+U+V was designed for periodic solids. Also note that a
<b>virtual </b>3x3x3 supercell is created in DFT+U+V to find the indices of neighboring atoms to assign the inter-site Hubbard V interaction (please see the discussion on page 11 in this paper:
<span><a href="https://arxiv.org/abs/2203.15684" target="_blank">arXiv:2203.15684</a></span>). </p>
<p><br>
</p>
<p>In order to solve your problem just change the value of the parameter "eps" to e.g.
<span>5.d-5</span> in PW/src/<span>intersite_V.f90</span> and then recompile the code. Note that the default value "<span>eps = 5.d-6</span>" works in the majority of cases (at least for periodic solids).
<br>
</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="gmail-m_-3516784409563469824gmail-m_-7696204670594237137Signature">
<div id="gmail-m_-3516784409563469824gmail-m_-7696204670594237137divtagdefaultwrapper" 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">
<div name="divtagdefaultwrapper"><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"><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>
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<div name="divtagdefaultwrapper"><span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" id="gmail-m_-3516784409563469824gmail-m_-7696204670594237137LPNoLP" target="_blank"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<hr style="display:inline-block;width:98%">
<div id="gmail-m_-3516784409563469824gmail-m_-7696204670594237137divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Corina Urdaniz <urdaniz.corina@qns.science><br>
<b>Sent:</b> Wednesday, June 8, 2022 5:24:24 AM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] problems with DFT+U+V (No atom equivalent to r2 error)</font>
<div> </div>
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<div>
<div dir="ltr">
<div>Dear All, i'm new in QE, i running DFT+U+V in simple system (see input below), and i obtain this error message:
<br>
</div>
<div><br>
</div>
<div>I diff > 0, diff= 1.00000000000000 at1= 1 at2= 1<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine symonpair (1):<br>
No atom equivalent to r2</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> I'm running too in the new development version and I obtain the same error.</div>
<br>
<div>&control<br>
calculation = "scf"<br>
prefix = "xxx"<br>
pseudo_dir = "xxxxxx"<br>
outdir = "./tmp"<br>
restart_mode = "from_scratch"<br>
nstep = 500<br>
/<br>
&system<br>
ibrav=6,<br>
A=12.375<br>
C= 29<br>
nat=2,<br>
ntyp=2,<br>
ecutwfc =70,<br>
ecutrho= 600,<br>
occupations='smearing',<br>
smearing='mv'<br>
degauss=0.005<br>
starting_magnetization(1)=0.7<br>
starting_magnetization(2)=-0.07<br>
vdw_corr = 'grimme-d3'<br>
nspin=2<br>
lda_plus_u = .true.<br>
lda_plus_u_kind = 2<br>
U_projection_type = 'ortho-atomic',<br>
Hubbard_V(1,1,1)=1<br>
Hubbard_V(1,2,2)=2<br>
/<br>
&electrons<br>
electron_maxstep = 500,<br>
conv_thr = 1.0D-8,<br>
mixing_beta = 0.3,<br>
/<br>
&IONS<br>
/<br>
ATOMIC_SPECIES<br>
V 50.9415 v_pbe_v1.4.uspp.F.UPF<br>
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
V 5.1550456485 5.1550098098 14.1845777826<br>
O 5.1549976674 5.1549967180 12.0833856727<br>
K_POINTS automatic<br>
1 1 1 0 0 0<br>
</div>
<div><br>
</div>
<div><b>for the new development i try with this card:</b></div>
<div>HUBBARD (ortho-atomic)<br>
V V-3d V-3d 1 1 1.2<br>
V V-3d V-4s 1 1 0.5<br>
V V-3d O-2p 1 2 2<br>
V V-4s V-4s 1 1 0.5<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><b>the problem was solved when i changed the coordinates to something like:</b>
<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS (angstrom)<br>
</div>
<div>V 0.0 0.0 0.0<br>
</div>
<div>O 0.0 0.0 2.0<br>
</div>
<div><br>
</div>
<div>
<pre id="gmail-m_-3516784409563469824gmail-m_-7696204670594237137gmail-tw-target-text" dir="ltr" style="text-align:left"><span lang="en"><br></span></pre>
</div>
<div>but I get the same error as above if I use the positions from relax.out<br>
</div>
<div><br>
</div>
<div>
<div>
<div>Is it a bug, or is it just the question of some parameter tweaking?</div>
<div><br>
</div>
<div><br>
</div>
<div>TIA!</div>
<div><br>
</div>
<div>all the best,</div>
<div><br>
</div>
<div>Corina.</div>
</div>
</div>
</div>
</div>
</div>
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The Quantum ESPRESSO community stands by the Ukrainian<br>
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