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Hi Iurii and Iman,
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<div class="">I tried your second test (the first test failed) using find_atpert=1 and docc_thr=1.D-15 in my input and the hp.x code perturbed all atoms and the reconstruction error was avoided. I am getting large U parameters (~60 and 20eV) for the two species
and am trying to figure out if these values are realistic or not. The new bandgap is ~ 9eV but I was expecting around 3-4eV. The U=0 gap is ~2eV.</div>
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<div class="">Cheers,</div>
<div class="">Vahid<br class="">
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<div class="">On Feb 3, 2022, at 9:13 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 style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Iman Bezzaoui,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Please remember to sign your posts.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">We cannot help if you do not provide enough details about your calculations (QE version, input and output files, etc.).</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Iurii<br class="">
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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>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Bezzaoui Iman <<a href="mailto:imanbezzaoui@gmail.com" class="">imanbezzaoui@gmail.com</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Thursday, February 3, 2022 1:38:08 PM<br class="">
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<b class="">Subject:</b><span class="Apple-converted-space"> </span>[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;" class="">I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter.</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">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 :</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Missing chi element for: na= 32 nb= 19 dist= 6.103609<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Missing chi element for: na= 32 nb= 22 dist= 6.154417<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Missing chi element for: na= 32 nb= 34 dist= 9.335406<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Missing chi element for: na= 34 nb= 20 dist= 8.721532<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Missing chi element for: na= 34 nb= 23 dist= 10.355784<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Missing chi element for: na= 34 nb= 24 dist= 10.355784<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Missing chi element for: na= 34 nb= 30 dist= 9.947637<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> <u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Missing chi element for: na= 34 nb= 32 dist= 9.335406<u class=""></u><u class=""></u></div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Error in routine reconstruct_full_chi (1):<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Reconstruction problem: some chi were not found<u class=""></u><u class=""></u></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u class=""></u><u class=""></u></div>
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