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<p>Dear Vahid,</p>
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<p>You are using QE6.5. This is quite old. I recommend to use the latest version QE7.0 because it has different bug fixes.</p>
<p><br>
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<p>I am surprised that increasing eps_dist does not solve the problem. Are you sure you do it properly? Did you recompile pw.x and hp.x after making this change? Note that in QE7.0 you do not need to do that because there is a new input parameter for hp.x which
is called dist_thr which replaces eps_dist. So in QE7.0 there is no need to recompile the pw.x and hp.x codes, instead just set dist_thr in the hp.x input and change its values from the default 6.d-4 (Bohr) to some larger value.</p>
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<p>HTH</p>
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Iurii</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Vahid Askarpour <vh261281@dal.ca><br>
<b>Sent:</b> Tuesday, January 11, 2022 6:33:03 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Reconstruction problem in hp.x</font>
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<div>Dear Iurii,
<div class=""><br class="">
</div>
<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>
<div class=""><br class="">
</div>
<div class="">Thanks,</div>
<div class="">Vahid<br class="">
<div><br class="">
<blockquote type="cite" class="">
<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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<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>
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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="">
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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>
<div class=""> </div>
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<font size="2" class=""><span style="font-size: 10pt;" class="">
<div class="PlainText">Dear QE Community,<br class="">
<br class="">
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="">
<br class="">
Many lines similar to the ones below<br class="">
<br class="">
Missing chi element for: na= 288 nb= 89 dist= 21.669460<br class="">
<br class="">
<br class="">
Missing chi element for: na= 288 nb= 91 dist= 19.080347<br class="">
<br class="">
<br class="">
Missing chi element for: na= 288 nb= 161 dist= 7.914550<br class="">
<br class="">
<br class="">
Missing chi element for: na= 288 nb= 163 dist= 18.450123<br class="">
<br class="">
<br class="">
Missing chi element for: na= 288 nb= 233 dist= 12.788988<br class="">
<br class="">
<br class="">
Missing chi element for: na= 288 nb= 235 dist= 7.619240<br class="">
<br class="">
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="">
<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
Error in routine reconstruct_full_chi (1):<br class="">
Reconstruction problem: some chi were not found<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<br class="">
The structure is relaxed and the forces are quite small with zero stress on the cell.<br class="">
<br class="">
I increased eps_dist to 0.1 and still get the above error.<span class="Apple-converted-space"> </span><br class="">
<br class="">
Any suggestion as to how to avoid this error is deeply appreciated.<br class="">
<br class="">
Thank you,<br class="">
Vahid<br class="">
<br class="">
<br class="">
Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
CANADA<br class="">
_______________________________________________<br class="">
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