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<p>Dear Iman Bezzaoui,</p>
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<p>Could you please share pw.x and hp.x input AND output files using Google Drive?</p>
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<p>Greetings,<br>
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<p>Iurii<br>
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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 Bezzaoui Iman <imanbezzaoui@gmail.com><br>
<b>Sent:</b> Friday, February 4, 2022 11:57:17 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [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"> 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>
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&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>
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<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">
<div style="overflow-wrap: break-word;">Dear Iurii,
<div><br>
</div>
<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>
</div>
<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>
</div>
<div style="margin-top:0px;margin-bottom:0px"><br>
</div>
<div style="margin-top:0px;margin-bottom:0px">They are not!</div>
<div style="margin-top:0px;margin-bottom:0px"><br>
</div>
<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>
<div style="margin-top:0px;margin-bottom:0px"><br>
</div>
<div style="margin-top:0px;margin-bottom:0px">HTH</div>
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<div style="margin-top:0px;margin-bottom:0px">Iurii<br>
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<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>
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<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>
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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>
</div>
<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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<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 Iman Bezzaoui,</div>
<div style="margin-top:0px;margin-bottom:0px"><br>
</div>
<div style="margin-top:0px;margin-bottom:0px">Please remember to sign your posts.</div>
<div style="margin-top:0px;margin-bottom:0px"><br>
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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>
<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>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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