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<p>Dear <span>Mohaddeseh</span>,</p>
<p><br>
</p>
<p>To perform linear response calculations (phonons, calculation of Hubbard parameters, etc.) for magnetic insulators, I use the procedure described in
<span>q-e/HP/examples/example02</span>/README.</p>
<p><br>
</p>
<p>If you have a gapped system, you should not use smearing, because there can be numerical issues (due to the division by zero, because the DOS at the Fermi level can be very small using small smearing for insulators, see Eq. (79) in Rev. Mod. Phys. 73, 515
(2001)).</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</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>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><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 Mohad Abbasnejad <mohaddeseh.abbasnejad@gmail.com><br>
<b>Sent:</b> Thursday, August 13, 2020 7:58:21 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Regarding "occupations" keyword in input file</font>
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<div>
<div dir="ltr">Dear QE users,
<div><br>
<div>Hello <br>
</div>
<div><br>
</div>
<div>I have a general question.<br>
My structure is Mott hubbard and has a band gap of about 2 eV. It is also antiferromagnetic in its ground state.<br>
I can obtain antiferromagnetic state and the desired band gap with hubbard parameters by both ways:<br>
occupations: smearing<br>
occupations: fixed<br>
A) I am wondering whether these occupations can have effect on the phonon frequencies?<br>
B) When is it preferable to use occupation fixed in our calculations?</div>
<div><br>
</div>
<div>Any help would be appreciated.</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>Regards,</div>
<div>Mohaddeseh</div>
</div>
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">---------------------------------------------------------<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:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.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>
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