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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Dear </span><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Mohaddeseh,</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
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<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">I think there is no error in your calculations, this is an expected result for closed shell systems. The point is that the HP
code can be used only for open-shell systems, more precisely: when d (or f) states are partially occupied (i.e. they are around the Fermi level for metals) or when they are very close to the Fermi level (say within a few eV just below the valence band maximum,
roughly speaking). There is a note about this in HP/Doc/README. Check this paper for more details:</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014).</span></p>
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<span style="font-variant-ligatures: no-common-ligatures"><br>
</span></p>
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<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Moreover, please be aware about two bug fixes in HP in QE 6.4 (I remind that this is the experimental stage of the HP code, as indicated in
Dos/release-notes):</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><a href="https://gitlab.com/QEF/q-e/merge_requests/379/diffs?commit_id=a0d5ac0284fbf942946f455d10fd8c652e27457c" class="OWAAutoLink" id="LPlnk66162" previewremoved="true">https://gitlab.com/QEF/q-e/merge_requests/379/diffs?commit_id=a0d5ac0284fbf942946f455d10fd8c652e27457c</a><br>
</span></p>
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<br>
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<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Regards,</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; line-height: normal; font-family: Menlo;">
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Iurii</span></p>
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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 mohaddeseh abbasnejad <m.abbasnejad@gmail.com><br>
<b>Sent:</b> Saturday, March 23, 2019 7:00:54 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Regarding hp.x code</font>
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<div>
<div dir="ltr">Dear users,
<div><br>
</div>
<div>Hello,</div>
<div>Trying to calculate Hubbard parameter using hp code for wurtzite ZnO structure, I obtained the value of about 40 eV for Zn atom and 10 eV for O atoms.</div>
<div>I was wondering if the calculations are OK?</div>
<div>Any help would be appreciated.</div>
<div><br>
</div>
<div>Regards,</div>
<div>Mohaddeseh<br clear="all">
<div><br>
</div>
-- <br>
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<br>
Mohaddeseh Abbasnejad, <br>
Assistant Professor of Physics,<br>
Faculty of Physics,<br>
Shahid Bahonar University of Kerman,<br>
Kerman, Iran<br>
P.O. Box 76169-133<br>
Tel: +98 34 31322199<br>
Fax: +98 34 33257434<br>
Cellphone: +98 917 731 7514<br>
E-Mail: <a href="mailto:m.abbasnejad@gmail.com" target="_blank">m.abbasnejad@gmail.com</a><br>
Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a>
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