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Dear Iurii,
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<div class="">I asked permission from my supervisor if I could share the input files. He suggested that I share it with only you and not all the users in the Forum. Is it possible to send the files to you only?</div>
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<div class="">Thanks,</div>
<div class="">Vahid<br class="">
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<div class="">On Jan 11, 2022, at 4:47 AM, Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> wrote:</div>
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<span style="font-weight: bold; font-size: 12px;" class="">CAUTION:</span><span class="Apple-converted-space"> </span>The Sender of this email is not from within Dalhousie.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Vahid,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Could you share all your input and output files via Google Drive? I will have a closer look at this problem.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Greetings,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Iurii<br class="">
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<font size="3" face="'Times New Roman', Times, serif" color="808080" class="">--<br class="">
<span style="font-family: Cambria, Georgia, serif;" class="">Dr. Iurii TIMROV</span><br class="">
<span style="font-family: Cambria, Georgia, serif;" class="">Senior Research Scientist</span></font></div>
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<div id="x_divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Tuesday, January 11, 2022 3:17:19 AM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>[QE-users] Reconstruction problem in hp.x</font>
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<div class="PlainText">Dear QE Community,<br class="">
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I am running Hubbard U on a relaxed slab of 96 atoms with a 25Angstrom vacuum. I generated all the response function matrices (using sum_pertq) but when using compute_hp to collect all the chi0 and chi matrices, I get the following error:<br class="">
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Many lines similar to the ones below<br class="">
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Missing chi element for: na= 288 nb= 89 dist= 21.669460<br class="">
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Missing chi element for: na= 288 nb= 91 dist= 19.080347<br class="">
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Missing chi element for: na= 288 nb= 161 dist= 7.914550<br class="">
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Missing chi element for: na= 288 nb= 163 dist= 18.450123<br class="">
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Missing chi element for: na= 288 nb= 233 dist= 12.788988<br class="">
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Missing chi element for: na= 288 nb= 235 dist= 7.619240<br class="">
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Possible solutions:<br class="">
1. Relax better the structure (in order to have more accurate inter-atomic distances)<br class="">
2. Increase the value of the parameter eps_dist in PW/src/ldaU.f90,<br class="">
then recompile the pw.x and hp.x codes, and re-run the HP postprocessing step<br class="">
by setting compute_hp=.true. in the HP input.<br class="">
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
Error in routine reconstruct_full_chi (1):<br class="">
Reconstruction problem: some chi were not found<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
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The structure is relaxed and the forces are quite small with zero stress on the cell.<br class="">
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I increased eps_dist to 0.1 and still get the above error.<span class="Apple-converted-space"> </span><br class="">
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Any suggestion as to how to avoid this error is deeply appreciated.<br class="">
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Thank you,<br class="">
Vahid<br class="">
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Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
CANADA<br class="">
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