<div dir="ltr"><br><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:#f5f5f5;padding:5px;color:#222;font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px solid #ddd;line-height:1"><a href="https://drive.google.com/drive/folders/1qqa1dXQaPi20Osve8sXGFjo7RNcn_3HS" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%"><img style="vertical-align: bottom; border: none;" src="https://drive-thirdparty.googleusercontent.com/16/type/application/vnd.google-apps.folder"> <span dir="ltr" style="color:#15c;text-decoration:none;vertical-align:bottom">quantum_espresso</span></a></div>Thanks for prompt reply.<br><div>Please find my input and output file in google drive attachment.</div></div><br><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 2 Dec 2020 at 16:43, Iurii TIMROV <<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:1px solid rgb(204,204,204);padding-left:1ex">
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<p><span style="font-size:12pt;font-family:Cambria,Georgia,serif">Dear </span><font size="2"><span style="font-size:12pt;font-family:Cambria,Georgia,serif">Diship Srivastava</span></font><span style="font-size:12pt;font-family:Cambria,Georgia,serif">,</span></p>
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<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt;font-family:Cambria,Georgia,serif">>
</span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">My questions is this : Can I use first two steps of above mentioned</span><br>
<span style="font-size:12pt;font-family:Cambria,Georgia,serif">> </span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">example with previously calculated hubbard parameter values inserted</span><br>
<span style="font-size:12pt;font-family:Cambria,Georgia,serif">> </span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">to calculate scf energy ie first calculate scf energy with occupation</span><br>
<span style="font-size:12pt;font-family:Cambria,Georgia,serif">> </span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">= smearing (ie fake magnetic metal) and .then use occupations = fixed</span><br>
<span style="font-size:12pt;font-family:Cambria,Georgia,serif">> </span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">and total magnetization = 0 along with the wavefunctions and the</span><br>
<span style="font-size:12pt;font-family:Cambria,Georgia,serif">> </span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">potential obtained in the previous step to get the scf energy.</span><br>
<span style="font-size:12pt;font-family:Cambria,Georgia,serif">> Any other suggestions will also be most helpful.</span></span></font><br>
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<p><span style="font-size:12pt;font-family:Cambria,Georgia,serif">Yes, you can. If you continue doing this loop (two PWscf calculations + recompute Hubbard parameters using DFPT) you will obtain self-consistent Hubbard parameters:
</span><a href="https://arxiv.org/abs/2011.03271" id="gmail-m_-6939519015065097602LPlnk158633" title="Ctrl+Click or tap to follow the link" target="_blank"><span style="font-size:12pt;font-family:Cambria,Georgia,serif">https://arxiv.org/abs/2011.03271</span></a></p>
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<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt;font-family:Cambria,Georgia,serif">> ...</span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">my system
</span><span style="font-size:12pt;font-family:Cambria,Georgia,serif">failed to converge</span></span></font><br>
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<p><span style="font-size:12pt;font-family:Cambria,Georgia,serif">If you share your input and output files via the Google Drive, we can have a look what is wrong and try to fix this.</span><br>
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<p><span style="font-size:12pt;font-family:Cambria,Georgia,serif">Greetings,</span></p>
<p><span style="font-size:12pt;font-family:Cambria,Georgia,serif">Iurii</span><br>
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<div id="gmail-m_-6939519015065097602x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><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 Diship Srivastava <<a href="mailto:dishipsrivastava@gmail.com" target="_blank">dishipsrivastava@gmail.com</a>><br>
<b>Sent:</b> Wednesday, December 2, 2020 11:56:27 AM<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] SCf convergence for antiferromagnetic insulator</font>
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<div>Hi,<br>
I had previously used procedure used in<br>
<a href="https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02" target="_blank">https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02</a><br>
to calculate hubbard parameter for my antiferromagnetic insulator<br>
system which matches with previously reported values. The scf<br>
calculation with occupations = fixed and total magnetization = 0 (as<br>
suggested in<br>
<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1129" target="_blank">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1129</a>) my system<br>
failed to converge. I tried usual methods like changing mixing beta<br>
values etc but it also failed.<br>
<br>
My questions is this : Can I use first two steps of above mentioned<br>
example with previously calculated hubbard parameter values inserted<br>
to calculate scf energy ie first calculate scf energy with occupation<br>
= smearing (ie fake magnetic metal) and .then use occupations = fixed<br>
and total magnetization = 0 along with the wavefunctions and the<br>
potential obtained in the previous step to get the scf energy.<br>
Any other suggestions will also be most helpful.<br>
<br>
-- <br>
Diship Srivastava<br>
JRF<br>
Department of Chemistry<br>
IIT(ISM) - Dhanbad<br>
India<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<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"><div dir="ltr">Diship Srivastava <div>JRF </div><div>Department of Chemistry</div><div>IIT(ISM) - Dhanbad</div><div>India</div></div></div>