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<p>Dear Vahid,</p>
<p><br>
</p>
<p><span>> ...dist_thr=7.0</span><br>
</p>
<p><br>
</p>
<p>This is extremely large. Note that the default is 0.0006 Bohr.</p>
<p><br>
</p>
<p><span>> Also some of the U parameters come out negative and some are "**********” which I guess they are too large for the format.</span><br>
</p>
<p><br>
</p>
<p>The results are wrong. <br>
</p>
<p><br>
</p>
<p>You can try two things:</p>
<p>Test 1: Set nosym=.true. and noinv=.true. in the input file for pw.x. In this case, all symmetries will be disabled and hence the hp.x code will perturb all atoms, and full response matrices will be computed.
<br>
</p>
<p>Test 2: In the hp.x input set <span>find_atpert</span>=1 and <span>docc_thr</span>=1.D-15. In this case the hp.x code will perturb all atoms as in Test 1 (but in contrast to Test 1 the number of k and q points will be reduced if there are symmetries).</p>
<p><br>
</p>
<p>Let's see if you obtain more meaningful values of U in this case.<br>
</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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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 Vahid Askarpour <vh261281@dal.ca><br>
<b>Sent:</b> Saturday, January 15, 2022 4:34:53 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Reconstruction problem in hp.x</font>
<div> </div>
</div>
<div>Dear Iurii,
<div class=""><br class="">
</div>
<div class="">I rerun the hp.x using q-e-qe-7.0. I could avoid the same crash if I use a dist_thr=7.0 in the hp.in which seems to me quite large. Also some of the U parameters come out negative and some are "**********” which I guess they are too large for
the format.</div>
<div class=""><br class="">
</div>
<div class="">I will keep digging into the code to see if I can find the source of this crash.</div>
<div class=""><br class="">
</div>
<div class="">Cheers,</div>
<div class="">Vahid</div>
<div class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Jan 12, 2022, at 8:31 AM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
Dear Iurii,
<div class=""><br class="">
</div>
<div class="">Thank you for taking the time to look at my files. Yes, I did recompile hp.x first and then pw.x for QE-6.5. I did not realize that the dist_thr existed. The documentation online for QE is version 7.0 for QE and 6.6 for hp.x.</div>
<div class=""><br class="">
</div>
<div class="">I will try the latest version of the code with dist_thr and that will hopefully resolve the issue.</div>
<div class=""><br class="">
</div>
<div class="">I very much appreciate your suggestion.</div>
<div class=""><br class="">
</div>
<div class="">Cheers,</div>
<div class="">Vahid<br class="">
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On Jan 12, 2022, at 8:20 AM, Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" class="">iurii.timrov@epfl.ch</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Vahid,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">You are using QE6.5. This is quite old. I recommend to use the latest version QE7.0 because it has different bug fixes.</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">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<span class="Apple-converted-space"> </span> 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.</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">HTH</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
Iurii</div>
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<div id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>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 6:33:03 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Iurii TIMROV; Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] Reconstruction problem in hp.x</font>
<div class=""> </div>
</div>
<div class="">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 class=""><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 class="" style="margin-top: 0px; margin-bottom: 0px;">Dear Vahid,</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">Could you share all your input and output files via Google Drive? I will have a closer look at this problem.</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">Greetings,</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">Iurii<br class="">
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<div id="x_divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" class="" style="font-size: 11pt;"><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>
</div>
</div>
<font size="2" class=""><span class="" style="font-size: 10pt;">
<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="">
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<span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Quantum
ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">www.max-centre.eu</a><span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">)</span><br class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">users@lists.quantum-espresso.org</a><br class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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