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<p>Dear Iman Bezzaoui,</p>
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<p>Please remember to sign your posts.</p>
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<p>We cannot help if you do not provide enough details about your calculations (QE version, input and output files, etc.).</p>
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<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<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> Thursday, February 3, 2022 1:38:08 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)</font>
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<p class="MsoNormal">I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter.</p>
<p class="MsoNormal">I relaxed the symmetry slab of 34 atoms then I'm running SCF calculation but when I’m running in hp.x I find this :</p>
<p class="MsoNormal">Missing chi element for: na= 32 nb= 19 dist= 6.103609<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> Missing chi element for: na= 32 nb= 22 dist= 6.154417<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> Missing chi element for: na= 32 nb= 34 dist= 9.335406<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> Missing chi element for: na= 34 nb= 20 dist= 8.721532<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> Missing chi element for: na= 34 nb= 23 dist= 10.355784<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> Missing chi element for: na= 34 nb= 24 dist= 10.355784<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> Missing chi element for: na= 34 nb= 30 dist= 9.947637<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> Missing chi element for: na= 34 nb= 32 dist= 9.335406<u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></p>
<p class="MsoNormal"> Error in routine reconstruct_full_chi (1):<u></u><u></u></p>
<p class="MsoNormal"> Reconstruction problem: some chi were not found<u></u><u></u></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
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