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Dear Iurii,
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<div class="">Thank you for the clarification and the reference. It seems that I have much to learn.</div>
<div class=""><br class="">
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<div class="">Cheers,</div>
<div class="">Vahid<br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Feb 3, 2022, at 10:13 AM, Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" class="">iurii.timrov@epfl.ch</a>> wrote:</div>
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<span style="font-weight: bold; font-size: 12px;" class="">CAUTION:</span><span class="Apple-converted-space"> </span>The Sender of this email is not from within Dalhousie.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Vahid,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class="">> 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.</span><br class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">They are not!</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">For closed-shell systems the U value is unphysically large:<span class="Apple-converted-space"> </span><span class="">K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014).</span></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">This is a well-known limitation of the current method to determine U.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">HTH</div>
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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>Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Thursday, February 3, 2022 2:57:07 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Iurii TIMROV; Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)</font>
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<div class="">Hi Iurii and Iman,
<div class=""><br class="">
</div>
<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 class="" style="margin-top: 0px; margin-bottom: 0px;">Dear Iman Bezzaoui,</div>
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<div class="" style="margin-top: 0px; margin-bottom: 0px;">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 id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" class="" style="font-size: 11pt;"><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 class="" style="margin-top: 0px; margin-bottom: 0px;">I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter.</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">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 class="" style="margin-top: 0px; margin-bottom: 0px;">Missing chi element for: na= 32 nb= 19 dist= 6.103609<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Missing chi element for: na= 32 nb= 22 dist= 6.154417<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Missing chi element for: na= 32 nb= 34 dist= 9.335406<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Missing chi element for: na= 34 nb= 20 dist= 8.721532<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Missing chi element for: na= 34 nb= 23 dist= 10.355784<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Missing chi element for: na= 34 nb= 24 dist= 10.355784<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Missing chi element for: na= 34 nb= 30 dist= 9.947637<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Missing chi element for: na= 34 nb= 32 dist= 9.335406<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> <u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Error in routine reconstruct_full_chi (1):<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"> Reconstruction problem: some chi were not found<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u class=""></u><u class=""></u></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><u class=""></u> <u class=""></u></div>
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<span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Quantum
ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">www.max-centre.eu</a><span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">)</span><br class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">users@lists.quantum-espresso.org</a><br class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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