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<p><span style="font-family: Cambria, Georgia, serif;">Try to use the Quantum ESPRESSO input generator:</span>
<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="OWAAutoLink" id="LPlnk215041" previewremoved="true">
https://www.materialscloud.org/work/tools/qeinputgenerator</a></p>
<p><br>
</p>
<p><span style="font-family: Cambria, Georgia, serif;">In your input you have:</span></p>
<p></p>
<div><span style="font-family: Cambria, Georgia, serif;"> </span><span style="font-family: Cambria, Georgia, serif;">occupations = "fixed"</span><br>
<span style="font-family: Cambria, Georgia, serif;"> smearing = "gaussian"</span></div>
<span style="font-family: Cambria, Georgia, serif;">You need to decide what do you want: either use smearing (occupations="smearing" and specify the smearing type ("smearing" keyword) and the value of the broadening ("degauss" keyword)) or use fixed occupations
(</span><span style="font-family: Cambria, Georgia, serif;">occupations = "fixed"</span><span style="font-family: Cambria, Georgia, serif;">).</span><br>
<p></p>
<p><br>
</p>
<p><span style="font-family: Cambria, Georgia, serif;">You can try to use </span>
<span style="font-family: Cambria, Georgia, serif;">mixing_mode</span><span style="font-family: Cambria, Georgia, serif;">='local-TF'.</span></p>
<p><br>
</p>
<p><span style="font-family: Cambria, Georgia, serif;">You have:</span><span><span style="font-family: Cambria, Georgia, serif;">
</span><span style="font-family: Cambria, Georgia, serif;">estimated scf accuracy < 0.05813498 Ry after 100 iterations. This is very far from the "good" convergence (say
</span><span style="font-family: Cambria, Georgia, serif;">~10^{-10} Ry</span><span style="font-family: Cambria, Georgia, serif;">), so likely there is something wrong with your structure and/or the magnetization that you impose.
</span><span style="font-family: Cambria, Georgia, serif;">Check carefully these things. Also you can try to converge the structure without the Hubbard U correction.</span></span></p>
<p><span><br>
</span></p>
<p><span style="font-family: Cambria, Georgia, serif;">Greetings,</span></p>
<p><span style="font-family: Cambria, Georgia, serif;">Iurii</span><br>
</p>
<p><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 Diship Srivastava <dishipsrivastava@gmail.com><br>
<b>Sent:</b> Wednesday, December 2, 2020 12:29:38 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] SCf convergence for antiferromagnetic insulator</font>
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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>
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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>
<p><br>
</p>
<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>
</p>
<p><br>
</p>
<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>
<p><br>
</p>
<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>
</p>
<p><br>
</p>
<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>
</p>
<p><br>
</p>
<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>
</p>
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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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<font size="2"><span style="font-size:10pt">
<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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-- <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>
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