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<p>Dear Iman,</p>
<p><br>
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<p><span lang="fr"><font style="font-family: Calibri, sans-serif, serif, "EmojiFont";" size="2" face="Calibri,sans-serif"><span style="font-size:11pt;">> In my output in hp.x i have just this atoms liste will be perturbed :</span></font></span><br>
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<p><br>
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<p>Ok, I saw this in your files. Set <span lang="fr"><font size="3" color="black"><span style="font-size:12pt;">find_atpert=3
</span></font></span>in the HP input file and try again (and keep symmetries disabled).</p>
<p><br>
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<p>HTH</p>
<p><br>
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<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="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> 81Y3 <imanbezzaoui@gmail.com><br>
<b>Sent:</b> Monday, February 7, 2022 3:26:39 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> RE : [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)</font>
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<p>Dear <span style="font-size:12.0pt;color:black">Iurii<o:p></o:p></span></p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> In my output in hp.x i have just this atoms liste will be perturbed :</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> 1 Cu 63.5460 tau( 1) = ( 0.25000 1.57296 0.37025 )</p>
<p class="MsoNormal"> 3 Cu 63.5460 tau( 3) = ( 0.75000 0.72546 0.36379 )</p>
<p class="MsoNormal"> 4 Cu 63.5460 tau( 4) = ( -0.01596 1.15653 0.36058 )</p>
<p class="MsoNormal"> 8 Cu 63.5460 tau( 8) = ( 0.75000 1.59149 0.36391 )</p>
<p class="MsoNormal"> 9 Cu 63.5460 tau( 9) = ( 0.01245 1.45144 0.81780 )</p>
<p class="MsoNormal"> 11 Cu 63.5460 tau(11) = ( 0.25000 1.01534 0.81132 )</p>
<p class="MsoNormal"> 14 Cu 63.5460 tau(14) = ( 0.75000 0.13515 0.82659 )</p>
<p class="MsoNormal"> 17 Cu 63.5460 tau(17) = ( 0.01843 1.16650 1.20374 )</p>
<p class="MsoNormal"> 19 Cu 63.5460 tau(19) = ( 0.25000 1.60509 1.28231 )</p>
<p class="MsoNormal"> 21 Cu 63.5460 tau(21) = ( 0.75000 1.55084 1.20014 )</p>
<p class="MsoNormal"> 25 Cu 63.5460 tau(25) = ( 0.25000 1.03176 1.69115 )</p>
<p class="MsoNormal"> 26 Cu 63.5460 tau(26) = ( 0.51216 0.56941 1.69925 )</p>
<p class="MsoNormal"> 31 Cu 63.5460 tau(31) = ( 0.75000 0.99663 1.52876 )</p>
<p class="MsoNormal"> 33 Fe1 55.8470 tau(33) = ( 0.75000 0.14394 1.96885 )</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">In my HP file out i find almost atoms are perturbed except atoms : « 34 32 30 29 27 24 23 22 20 15 13 12 10 7 2 >> these atoms which is gives the reconstruction problem and I didn’t find their chi.dat in the HP file out
</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">cordially</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Envoyé à partir de <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Courrier</a> pour Windows</p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="border:none;padding:0cm"><b>De : </b><a href="mailto:users@lists.quantum-espresso.org">Iurii TIMROV via users</a><br>
<b>Envoyé le :</b>vendredi 4 février 2022 15:20<br>
<b>À : </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a>;
<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</a><br>
<b>Objet :</b>Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)</p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p><span style="font-size:12.0pt;color:black">Dear Bezzaoui Iman,<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">Try to use the HP code with the input parameter find_atpert=3 (keep nosym=.true. and noinv=.true. 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 perturb_only_atom (see HP/examples/example06). This way is computationally expensive.<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">You can try another option. Enable symmetries (nosym=.false. and noinv=.false.), optimize better the structure, and using find_atpert=1 try again. Use QE7.0. If the problem is still there, you can adjust the new
parameter dist_thr in the HP input.<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">HTH<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">Iurii<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:gray">--<br>
</span><span style="font-size:12.0pt;font-family:"Cambria",serif;color:gray">Dr. Iurii TIMROV</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:gray"><br>
</span><span style="font-size:12.0pt;font-family:"Cambria",serif;color:gray">Senior Research Scientist</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:gray">Theory and Simulation of Materials (THEOS)</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:gray">Swiss Federal Institute of Technology Lausanne (EPFL</span><span style="font-size:12.0pt;font-family:"Cambria",serif;color:gray">)</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:gray">CH-1015 Lausanne, Switzerland</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:gray"><br>
</span><span style="font-size:12.0pt;font-family:"Cambria",serif;color:gray">+41 21 69 34 881</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> 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)</span>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:12.0pt"> Dear Iurii, Vahid<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt">I'm using QE 6.6 version. here are the files input and output<o:p></o:p></span></p>
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<p class="MsoNormal" style="background:whitesmoke"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#222222"><a href="https://drive.google.com/file/d/1qDFUy65bDilULX1Y88Es_zN5ybM4cNU7/view?usp=drive_web"><span style="border:none windowtext 1.0pt;padding:0cm;text-decoration:none"><img border="0" width="16" height="16" style="width:.1666in;height:.1666in" id="_x0000_i1025" src="https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream"></span><span style="border:none windowtext 1.0pt;padding:0cm;text-decoration:none"> </span><span style="color:#1155CC;border:none windowtext 1.0pt;padding:0cm;text-decoration:none">hp_pw.out</span></a><o:p></o:p></span></b></p>
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