<div dir="ltr"><div style="min-height:100%"><div class="gmail-nH gmail-a4O" style="width:1536px"><div class="gmail-nH" style=""><div class="gmail-nH gmail-bkL"><div class="gmail-no" style="display:flex;width:1536px"><div class="gmail-nH gmail-bkK gmail-nn" style="min-height:1px;overflow:hidden;width:1293px"><div class="gmail-nH"><div class="gmail-nH"><div class="gmail-nH gmail-ar4 gmail-z"><div class="gmail-aeI"><div class="gmail-AO" style=""><div id="gmail-:3" class="gmail-Tm gmail-aeJ" style="background:none;overflow-y:scroll;padding-right:0px;height:602px"><div id="gmail-:1" class="gmail-aeF" style="padding:0px;vertical-align:bottom;min-height:411.6px"><div class="gmail-nH"><div class="gmail-nH" role="main"><div class="gmail-nH gmail-g"><table class="gmail-Bs gmail-nH gmail-iY gmail-bAt" cellpadding="0" role="presentation" style="border-spacing:0px;padding:0px;border-collapse:collapse;width:1208px;display:block"><tbody><tr class="gmail-xHfw3"><td class="gmail-Bu gmail-bAn" 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style="padding-top:0px;background-color:transparent;border-right:0px;border-bottom:0px rgba(100,121,143,0.12);border-left:0px;border-top:none;border-radius:0px;margin-bottom:0px;margin-left:0px;margin-right:0px"><div><div id="gmail-:191"><div><div class="gmail-adn gmail-ads" style="border-left:none;padding:0px;display:flex"><div class="gmail-gs" style="margin:0px;padding:0px 0px 20px;width:1120px"><div class="gmail-"><div id="gmail-:1y5" class="gmail-ii gmail-gt gmail-adO" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-:181" class="gmail-a3s gmail-aiL" style="overflow:hidden;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:small;line-height:1.5;font-family:Arial,Helvetica,sans-serif"><div dir="ltr"><blockquote type="cite"><div><div style="font-family:Helvetica;font-size:14px"><div id="gmail-m_4189559060909673367gmail-m_-3917621006746926144divtagdefaultwrapper" dir="ltr" style="font-size:12pt;font-family:Calibri,Helvetica,sans-serif"><div style="margin-top:0px;margin-bottom:0px"> Dear Iurii, Vahid</div><div style="margin-top:0px;margin-bottom:0px">I'm using QE 6.6 version. here are the files input and for output has been rejected by the list moderator because is big </div><div style="margin-top:0px;margin-bottom:0px">///////</div><div style="margin-top:0px;margin-bottom:0px">in pw.x </div><div style="margin-top:0px;margin-bottom:0px">input scf :</div></div></div></div></blockquote>&CONTROL<br> prefix='CuFe.hp',<br> calculation='scf', pseudo_dir='./', outdir='./', verbosity='high',<br> restart_mode='from_scratch',<br> disk_io = 'low',<br> wf_collect=.true.,<br>/<br>&SYSTEM<br> ibrav= 0, nat= 34, ntyp= 3, <br> nspin=2,<br>occupations = 'smearing'<br>smearing ='marzari-vanderbilt'<br>degauss=0.02<br> nspin = 2,<br> starting_magnetization(1) = 0.2<br> starting_magnetization(2) = 0.2<br> ecutwfc = 70.0<br> ecutrho= 600.0 <br> lda_plus_u = .true.,<br> lda_plus_u_kind = 2,<br> U_projection_type = 'ortho-atomic',<br> Hubbard_V(32,32,1) = 1.d-8 ,Hubbard_V(33,33,1) = 1.d-8 , Hubbard_V(34,34,1) = 1.d-8 ,<br>nosym=.true.<br>noinv=.true.<br> /<br>&ELECTRONS<br> conv_thr = 1.d-10<br> mixing_beta = 0.3<br>diagonalization='david'<br> <br>/<br>ATOMIC_SPECIES<br> Fe1 55.847 Cu.pbe-dn-rrkjus_psl.1.0.0.upf<br> Fe2 55.847 Cu.pbe-dn-rrkjus_psl.1.0.0.upf<br> Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.upf<br> <br>CELL_PARAMETERS (angstrom)<br> 5.1212380000 0.0000000000 0.0000000000<br> 0.0000000000 8.8702440000 0.0000000000<br> 0.0000000000 0.0000000000 12.5444190000<br>ATOMIC_POSITIONS (crystal)<br>Cu 0.2500000000 0.9166670000 0.1666670000 0 0 0<br>Cu 0.2500000000 0.4166670000 0.1666670000 0 0 0<br>Cu 0.7500000000 0.4166670000 0.1666670000 0 0 0<br>Cu 0.0000000000 0.6666670000 0.1666670000 0 0 0<br>Cu 0.5000000000 0.1666670000 0.1666670000 0 0 0<br>Cu 0.5000000000 0.6666670000 0.1666670000 0 0 0<br>Cu 0.0000000000 0.1666670000 0.1666670000 0 0 0<br>Cu 0.7500000000 0.9166670000 0.1666670000 0 0 0<br>Cu 0.0000000000 0.8333330000 0.3333330000 0 0 0<br>Cu 0.0000000000 0.3333330000 0.3333330000 0 0 0<br>Cu 0.2500000000 0.5833330000 0.3333330000 0 0 0<br>Cu 0.5000000000 0.3333330000 0.3333330000 0 0 0<br>Cu 0.2500000000 0.0833330000 0.3333330000 0 0 0<br>Cu 0.7500000000 0.0833330000 0.3333330000 0 0 0<br>Cu 0.7500000000 0.5833330000 0.3333330000 0 0 0<br>Cu 0.5000000000 0.8333330000 0.3333330000 0 0 0<br>Cu 0.0186146459 0.6757187426 0.4894671022<br>Cu 0.4813853541 0.6757187426 0.4894671022<br>Cu 0.2500000000 0.9194104087 0.5156917299<br>Cu 0.2500000000 0.4193714130 0.5156830410<br>Cu 0.7500000000 0.8970992169 0.4906283067<br>Cu 0.7500000000 0.3971156144 0.4906251897<br>Cu 0.4813794328 0.1756993119 0.4894751349<br>Cu 0.0186205672 0.1756993119 0.4894751349<br>Cu 0.2500000000 0.5884147298 0.6894479201<br>Cu 0.5162318097 0.3317516679 0.6916278051<br>Cu 0.5161958094 0.8317367558 0.6916421357<br>Cu -0.0162318097 0.3317516679 0.6916278051<br>Cu -0.0161958094 0.8317367558 0.6916421357<br>Cu 0.2500000000 0.0882875317 0.6894411462<br>Cu 0.7500000000 0.5813414755 0.6230409564<br>Cu 0.7500000000 0.0813011705 0.6230372971<br>Fe1 0.7500000000 0.0830455997 0.7990348510<br>Fe2 0.7500000000 0.5830889860 0.7990387688<br>K_POINTS {automatic}<br>2 2 1 0 0 0<div>//////</div><div>in hp.x</div><div><a href="http://hp.in/" target="_blank">hp.in</a></div><div>&inputhp<br> prefix = 'CuFe.hp'<br> outdir = './'<br>nq1 = 1, nq2 = 1, nq3 = 1<br>iverbosity = 2<br>/</div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></td></tr></tbody></table></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le jeu. 3 févr. 2022 à 15:39, Vahid Askarpour <<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Dear Iurii,
<div><br>
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<div>Thank you for the clarification and the reference. It seems that I have much to learn.</div>
<div><br>
</div>
<div>Cheers,</div>
<div>Vahid<br>
<div><br>
<blockquote type="cite">
<div>On Feb 3, 2022, at 10:13 AM, Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px">CAUTION:</span><span> </span>The Sender of this email is not from within Dalhousie.</div>
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<div style="margin-top:0px;margin-bottom:0px">Dear Vahid,</div>
<div style="margin-top:0px;margin-bottom:0px"><br>
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<div style="margin-top:0px;margin-bottom:0px"><span>> I am getting large U parameters (~60 and 20eV) for the two species and am trying to figure out if these values are realistic or not.</span><br>
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<div style="margin-top:0px;margin-bottom:0px">They are not!</div>
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<div style="margin-top:0px;margin-bottom:0px">For closed-shell systems the U value is unphysically large:<span> </span><span>K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014).</span></div>
<div style="margin-top:0px;margin-bottom:0px">This is a well-known limitation of the current method to determine U.</div>
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<div style="margin-top:0px;margin-bottom:0px">HTH</div>
<div style="margin-top:0px;margin-bottom:0px"><br>
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<div style="margin-top:0px;margin-bottom:0px">Iurii<br>
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<div id="gmail-m_3389609960808721012divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt"><b>From:</b><span> </span>Vahid Askarpour <<a href="mailto:vh261281@dal.ca" target="_blank">vh261281@dal.ca</a>><br>
<b>Sent:</b><span> </span>Thursday, February 3, 2022 2:57:07 PM<br>
<b>To:</b><span> </span>Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b><span> </span>Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)</font>
<div> </div>
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<div>Hi Iurii and Iman,
<div><br>
</div>
<div>I tried your second test (the first test failed) using find_atpert=1 and docc_thr=1.D-15 in my input and the hp.x code perturbed all atoms and the reconstruction error was avoided. I am getting large U parameters (~60 and 20eV) for the two species
and am trying to figure out if these values are realistic or not. The new bandgap is ~ 9eV but I was expecting around 3-4eV. The U=0 gap is ~2eV.</div>
<div><br>
</div>
<div>Cheers,</div>
<div>Vahid<br>
<div><br>
<blockquote type="cite">
<div>On Feb 3, 2022, at 9:13 AM, Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> wrote:</div>
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<div style="margin-top:0px;margin-bottom:0px">Dear Iman Bezzaoui,</div>
<div style="margin-top:0px;margin-bottom:0px"><br>
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<div style="margin-top:0px;margin-bottom:0px">Please remember to sign your posts.</div>
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<div style="margin-top:0px;margin-bottom:0px">We cannot help if you do not provide enough details about your calculations (QE version, input and output files, etc.).</div>
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<div style="margin-top:0px;margin-bottom:0px">Iurii<br>
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<div id="gmail-m_3389609960808721012divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt"><b>From:</b><span> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Bezzaoui Iman <<a href="mailto:imanbezzaoui@gmail.com" target="_blank">imanbezzaoui@gmail.com</a>><br>
<b>Sent:</b><span> </span>Thursday, February 3, 2022 1:38:08 PM<br>
<b>To:</b><span> </span><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b><span> </span>[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)</font>
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<div style="margin-top:0px;margin-bottom:0px">I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter.</div>
<div style="margin-top:0px;margin-bottom:0px">I relaxed the symmetry slab of 34 atoms then I'm running SCF calculation but when I’m running in hp.x I find this :</div>
<div style="margin-top:0px;margin-bottom:0px">Missing chi element for: na= 32 nb= 19 dist= 6.103609<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Missing chi element for: na= 32 nb= 22 dist= 6.154417<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Missing chi element for: na= 32 nb= 34 dist= 9.335406<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Missing chi element for: na= 34 nb= 20 dist= 8.721532<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Missing chi element for: na= 34 nb= 23 dist= 10.355784<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Missing chi element for: na= 34 nb= 24 dist= 10.355784<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Missing chi element for: na= 34 nb= 30 dist= 9.947637<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Missing chi element for: na= 34 nb= 32 dist= 9.335406<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> <u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Error in routine reconstruct_full_chi (1):<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"> Reconstruction problem: some chi were not found<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></div>
<div style="margin-top:0px;margin-bottom:0px"><u></u> <u></u></div>
<div style="margin-top:0px;margin-bottom:0px"><u></u> <u></u></div>
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