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<p>Dear Vahid,</p>
<p><br>
</p>
<p>Could you share all your input and output files via Google Drive? I will have a closer look at this problem.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>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>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Vahid Askarpour <vh261281@dal.ca><br>
<b>Sent:</b> Tuesday, January 11, 2022 3:17:19 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Reconstruction problem in hp.x</font>
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<div class="PlainText">Dear QE Community,<br>
<br>
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>
<br>
Many lines similar to the ones below<br>
<br>
Missing chi element for: na= 288 nb= 89 dist= 21.669460<br>
<br>
<br>
Missing chi element for: na= 288 nb= 91 dist= 19.080347<br>
<br>
<br>
Missing chi element for: na= 288 nb= 161 dist= 7.914550<br>
<br>
<br>
Missing chi element for: na= 288 nb= 163 dist= 18.450123<br>
<br>
<br>
Missing chi element for: na= 288 nb= 233 dist= 12.788988<br>
<br>
<br>
Missing chi element for: na= 288 nb= 235 dist= 7.619240<br>
<br>
Possible solutions:<br>
1. Relax better the structure (in order to have more accurate inter-atomic distances)<br>
2. Increase the value of the parameter eps_dist in PW/src/ldaU.f90,<br>
then recompile the pw.x and hp.x codes, and re-run the HP postprocessing step<br>
by setting compute_hp=.true. in the HP input.<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine reconstruct_full_chi (1):<br>
Reconstruction problem: some chi were not found<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
The structure is relaxed and the forces are quite small with zero stress on the cell.<br>
<br>
I increased eps_dist to 0.1 and still get the above error. <br>
<br>
Any suggestion as to how to avoid this error is deeply appreciated.<br>
<br>
Thank you,<br>
Vahid<br>
<br>
<br>
Vahid Askarpour<br>
Department of physics and atmospheric science<br>
Dalhousie University<br>
Halifax, NS<br>
CANADA<br>
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