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<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;">> The output structure does not hold the monoclinic symmetry; Hubbard U should help it achieve that. However, </span><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 12pt;">I
do not get it despite using any Hubbard U. </span><br>
</p>
<p><br>
</p>
<p>Maybe you can try to impose the monoclinic symmetry (ibrav = 12 or -12), apply +U, and use cell_dofree = "ibrav" during the vc-relax calculation.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Vivekanand Shukla <vivekanand.shukla@chalmers.se><br>
<b>Sent:</b> Friday, November 25, 2022 5:30:59 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system</font>
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<p>Dear Iurii, </p>
<p><br>
</p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">Thank you for the reference links. I followed them and ran some tests. It works with U prediction. However, with CoPS3, I wonder whether even Hubbard's inclusion
is working. </span><br>
</p>
<p><br>
</p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;"><b>So there is some change. Is it not what you expect?</b></span><br>
</p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;"><br>
</span></p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;"><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;"><b>Problem:
</b>Without Hubbard U inclusion lattice parameter comes </span><b style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">{a ≠ sqrt(3)*b}, </b><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">but
with the inclusion of U, it should be corrected to more like <b>{a = sqrt(3)*b}.
</b>According to the literature. </span><br>
</span></p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;"><br>
</span></p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;">The output structure does not hold the monoclinic symmetry; Hubbard U should help it achieve that. However, </span><span style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont;">I
do not get it despite using any Hubbard U. </span><br>
</p>
<p><br>
</p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">I also ran calculations with higher convergence criteria but ended up with similar lattice parameters. I am now running a calculation with ibrav= -12, but I am
wondering if it is the right approach in this system. </span></p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;"><br>
</span></p>
<p><span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">Regards<span style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;"><b style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;"></b></span></span></p>
<p><font face="Calibri, Helvetica, sans-serif, serif, EmojiFont">Vivek</font></p>
<p><font face="Calibri, Helvetica, sans-serif, serif, EmojiFont">TU Dresden</font></p>
<p><font face="Calibri, Helvetica, sans-serif, serif, EmojiFont"><br>
</font></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 Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, November 25, 2022 5:11:30 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system</font>
<div> </div>
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<p>Dear Vivek,</p>
<p><br>
</p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px">> I want to predict the self-consistent Hubbard parameter using HP code.</span></font><br>
</p>
<p><br>
</p>
<p>Please have a look here:</p>
<p><a href="https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022" class="OWAAutoLink" id="LPlnk199888" previewremoved="true">https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022</a></p>
<p><br>
</p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px">> ...but the structure remains the same.
<br>
</span></font></p>
<p><br>
</p>
<p>From your input and output files I see this:</p>
<p><br>
</p>
<p>OLD</p>
<p></p>
<div>CELL_PARAMETERS (angstrom)<br>
5.8969998360 0.0000000000 0.0000000000<br>
0.0000000000 10.2159996033 0.0000000000<br>
-1.9672647655 0.0000000000 6.3670060311</div>
<p></p>
<p><br>
</p>
<p>NEW</p>
<p></p>
<div>CELL_PARAMETERS (angstrom)<br>
5.771620672 0.000000000 0.036554788<br>
0.000000000 10.142807293 0.000000000<br>
-1.885622677 0.000000000 6.187226171</div>
<p></p>
<p><br>
</p>
<p>So there is some change. It is not what you expect?</p>
<p><br>
</p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px">>
<span>conv_thr = 1.d-6</span></span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px"><br>
</span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px">Try 1.d-10 or even smaller<br>
</span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px"><br>
</span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px">>
<span>forc_conv_thr = 1.d-3</span><br>
</span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px"><br>
</span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px">Try
<span>forc_conv_thr = 1.d-4 or 1.d-5</span></span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px"><span>and</span></span></font></p>
<p><font size="2" face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols"><span style="font-size:16px"><span><span>etot_conv_thr</span> = 1.d-5 or 1.d-6<br>
</span></span></font></p>
<p><br>
</p>
<p>Have a look also here:</p>
<p><a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="OWAAutoLink" id="LPlnk903279" previewremoved="true">https://www.materialscloud.org/work/tools/qeinputgenerator</a></p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p><span style="font-family: Constantia, "Hoefler Text", serif;">Iurii</span><br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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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 Vivekanand Shukla <vivekanand.shukla@chalmers.se><br>
<b>Sent:</b> Friday, November 25, 2022 4:34:20 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system</font>
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<p></p>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom: 0px;">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size: 16px;">Dear all, </span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom: 0px;">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size: 16px;"><br>
</span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom: 0px;">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size: 16px;">I am trying to run a <b>vc-relax</b> calculation for CoPS3 in bulk with the
Hubbard U parameter. CoPS3 results in off-lattice parameters without Hubbard U. I checked it with VASP, and it seems realistic. However, in QE, the Hubbard U parameter has no effect on the lattice parameter. It remains off with or without U. I can see the
Hubbard effect in forces in the output file, but it does not reflect on the lattice parameter in QE output.</span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom: 0px;">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size: 16px;"><br>
</span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom: 0px;">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size: 16px;">I want to predict the self-consistent Hubbard parameter using HP code. It
does not make sense if I do not get the inclusion of the U parameter right in the first place. I used <b>QE versions 6.4.1, 6.7, and 7.0</b> and various convergence strategies, but the structure remains the same. </span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom: 0px;">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size: 16px;"><br>
</span></font></div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin-top: 0px; margin-bottom: 0px;">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size: 16px;">Could anyone please suggest anything wrong with the calculation? Please find
one of the input and output files in the attached link. </span></font></div>
<p></p>
<p><br>
</p>
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