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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Dear
</span><font style="font-family: arial, helvetica, sans-serif, serif, "EmojiFont";" face="arial, helvetica, sans-serif"><font style="font-size:12.8px" color="#000000"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">N.Rajeev </span></font><font style="font-size:12.8px" color="#000000"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Kumar</span></font><font style="font-size:12.8px" color="#000000"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> </span></font><span style="font-size:12.8px"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">M.Phil</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">,</span></span></font></p>
<p><br>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">The HP code currently does not allow to restart from the interrupted run. However, mind you that what you already computed is not meaningless. You can use the keywords
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">perturb_only_atom</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">,
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">start_q</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">, and
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">last_q</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> to continue the calculation. Check the examples 6 and 7 in QE/HP/examples and the HP documentation:</span></p>
<p><a href="http://www.quantum-espresso.org/Doc/INPUT_HP.html" class="OWAAutoLink" id="LPlnk881382" previewremoved="true"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">http://www.quantum-espresso.org/Doc/INPUT_HP.html</span></a></p>
<p><br>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">In the beginning of the output file the HP code prints which atoms will be perturbed. Check for "</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Atom
which will be perturbed</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">" in the HP
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">output file</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">. The calculation can be parallelized by using the keyword
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> </span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">perturb_only_atom</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">
and by specifying the index of each atom that must be perturbed</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">.
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Note that
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">for each of these atoms that will be perturbed, you have a grid of q points (these q points can also
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">be parallelized using start_q and last_q</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"> - but if you do not want then do not parallelize over
q points</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">). At the end of the calculation, you need to collect the results in one temporary directory and run the final step by setting
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">compute_hp = .true.</span><br>
</p>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">To understand the meaning of what are these perturbed atoms and what are these q points, I invite you to check these two methodological papers: PRB 98, 085127 (2018) and PRB 103, 045141
(2021).</span><br>
</p>
<p><br>
</p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">HTH</span></p>
<p><br>
</p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Iurii</span><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 Rajeev Kumar <rajeev4303@gmail.com><br>
<b>Sent:</b> Tuesday, May 18, 2021 7:58:50 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] restart tag not available in hp.x (qe-6.6)</font>
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<div>Dear Users and Developers,</div>
<div><br>
</div>
<div><span>I am doing hubbard U parameter <br>
estimation for my system following an example as HP/example09.</span></div>
<div><span><br>
</span></div>
<div><span>The scf has been completed( 2hr wall time), but hp.x has not completed (since convergence has not been achieved for 30hrs) and wall time has completed.</span></div>
<div><span><span><br>
</span></span></div>
<div><span><span>So I would like restart the calculation but restart tag is not available. (max seconds is available).</span></span></div>
<div><span><span><br>
</span></span></div>
<div><span><span><a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html" target="_blank">https://www.quantum-espresso.org/Doc/INPUT_HP.html</a></span></span></div>
<div><span><span><br>
</span></span></div>
<div><span><span>could you suggest me the ways to run(complete) the job within the time.</span></span></div>
<div><span><span><br>
</span></span></div>
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<div id="m_-8392636075700967936gmail-:z6">
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<div>thanks in advance and regards,</div>
<div>Rajeev<br>
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<font style="font-size:12.8px" color="#000000">N.Rajeev </font><font style="font-size:12.8px" color="#000000">Kumar</font><font style="font-size:12.8px" color="#000000"> </font><span style="font-size:12.8px">M.Phil,</span><br style="font-size:12.8px">
<font style="font-size:12.8px" color="#000000">Research scholar</font><br style="font-size:12.8px">
<font style="font-size:12.8px" color="#000000">Department of Theoretical Physics,</font><br style="font-size:12.8px">
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<font style="font-size:12.8px" color="#000000">chennai-600025</font><br style="font-size:12.8px">
<span style="font-size:12.8px">India</span><br style="font-size:12.8px">
<span style="font-size:12.8px">email :</span><a href="mailto:rajeev4303@gmail.com" style="font-size:12.8px" target="_blank"> rajeev4303@gmail.com</a><br style="font-size:12.8px">
<span style="font-size:12.8px">Mobile :+91-9600136160</span><br style="font-size:12.8px">
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