<div dir="ltr"><div dir="ltr">Dear lurii </div><div dir="ltr"><br></div><div>Thank you for your reply.</div><div><br></div><div>Regrads,</div><div>Mohaddeseh</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Mar 24, 2019 at 2:40 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div>
<div id="gmail-m_-8739785728303187430divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p><span style="font-size:12pt;font-family:Arial,Helvetica,sans-serif">Dear </span><span style="color:rgb(33,33,33);font-family:Arial,Helvetica,sans-serif;font-size:12pt">Mohaddeseh,</span></p>
<p><span style="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>
</span></p>
<p><span style="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>
<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"><br>
</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">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="gmail-m_-8739785728303187430OWAAutoLink" id="gmail-m_-8739785728303187430LPlnk66162" target="_blank">https://gitlab.com/QEF/q-e/merge_requests/379/diffs?commit_id=a0d5ac0284fbf942946f455d10fd8c652e27457c</a><br>
</span></p>
<p style="margin-right:0px;margin-left:0px;font-stretch:normal;line-height:normal;font-family:Menlo">
<br>
</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">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>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
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<a href="http://people.epfl.ch/265334" id="gmail-m_-8739785728303187430LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
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<hr style="display:inline-block;width:98%">
<div id="gmail-m_-8739785728303187430divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of mohaddeseh abbasnejad <<a href="mailto:m.abbasnejad@gmail.com" target="_blank">m.abbasnejad@gmail.com</a>><br>
<b>Sent:</b> Saturday, March 23, 2019 7:00:54 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] Regarding hp.x code</font>
<div> </div>
</div>
<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>
<div dir="ltr" class="gmail-m_-8739785728303187430gmail_signature">---------------------------------------------------------<br>
<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>
<br>
<br>
---------------------------------------------------------<br>
<br>
<br>
</div>
</div>
</div>
</div>
</div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature">---------------------------------------------------------<br><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> <br><br>---------------------------------------------------------<br><br><br></div>