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<p>Dear Bezzaoui Iman,</p>
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<p>Try to use the HP code with the input parameter <span>find_atpert</span>=3 (keep
<span>nosym=.true. and </span><span>noinv=.true.</span> in the pw.x input). This should perturb all atoms. Note that you already have the response from perturbing 13 out of 34 atoms, so keep it (the files are in the temporary directory). Then you can perturb
the remaining atoms using <span>perturb_only_atom</span> (see HP/examples/example06). This way is computationally expensive.</p>
<p><br>
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<p>You can try another option. Enable symmetries (nosym=.false. and noinv=.false.), optimize better the structure, and using
<span>find_atpert</span>=1 try again. Use QE7.0. If the problem is still there, you can adjust the new parameter
<span>dist_thr</span> in the HP input.</p>
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<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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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="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 Bezzaoui Iman <imanbezzaoui@gmail.com><br>
<b>Sent:</b> Friday, February 4, 2022 1:20:19 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum; vh261281@dal.ca<br>
<b>Subject:</b> [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)</font>
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<div style="margin-top:0px;margin-bottom:0px"> Dear Iurii, Vahid</div>
<div style="margin-top:0px;margin-bottom:0px"><span style="font-size:12pt">I'm using QE 6.6 version. here are the files input and output</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small"></span><br>
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<a href="https://drive.google.com/file/d/1y7Jir8cxF5M50FmYVmBOIp4BIZjHei2b/view?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" aria-label="hp.in"><img style="vertical-align: bottom; border: none;" src="https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">hp.in</span></a></div>
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<a href="https://drive.google.com/file/d/1oVFiHP9SbslRqwl9UDsBWPHa4-APx5o5/view?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" aria-label="scf.out"><img style="vertical-align: bottom; border: none;" src="https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">scf.out</span></a></div>
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<a href="https://drive.google.com/file/d/1_R4mMWCUQzBwsWHe81ZlenMYPpekGJuc/view?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" aria-label="scf.in"><img style="vertical-align: bottom; border: none;" src="https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">scf.in</span></a></div>
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<a href="https://drive.google.com/file/d/1qDFUy65bDilULX1Y88Es_zN5ybM4cNU7/view?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" aria-label="hp_pw.out"><img style="vertical-align: bottom; border: none;" src="https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">hp_pw.out</span></a></div>
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