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<p>Hi Iurii,</p>
<p><br>
</p>
<p>I'm working with Vivek on the structure - one question I would have is why is QE different from VASP? (and which solution is correct?)</p>
<p>In VASP the relaxation is not restricted and since both codes use more or less the same theory, the difference might come from some<br>
details in the implementation of +U or from some things related to the pseudo. Do you have any feeling/idea if changing to a different<br>
pseudo or something different concerning +U might influence the relaxation?</p>
<p><br>
</p>
<p>Kind regards</p>
<p><br>
</p>
<p>Thomas</p>
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<pre class="moz-signature" cols="72"><font size="3">--<br>Dr. rer. nat. Thomas Brumme<br>Theoretical chemistry<br>TU Dresden - KOE / 103<br><span id="ms-rterangepaste-start"></span><span>Bergstr. 66c</span><span id="ms-rterangepaste-end"></span><br>01069 Dresden<br><br>Tel: +49 (0)351 463 40844<br><br><font color="000000">email: thomas.brumme@tu-dresden.de</font></font><br></pre>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Von:</b> users <users-bounces@lists.quantum-espresso.org> im Auftrag von Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Gesendet:</b> Sonntag, 27. November 2022 12:17<br>
<b>An:</b> Vivekanand Shukla; Quantum ESPRESSO users Forum<br>
<b>Betreff:</b> Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system</font>
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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>
<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 style="font-size:11pt" face="Calibri, sans-serif" 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 style="font-size:11pt" face="Calibri, sans-serif" 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>
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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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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="0"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" 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 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">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 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></div>
<div style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; font-size:16px; margin-top:0px; margin-bottom:0px">
<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 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 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></div>
<div style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; font-size:16px; margin-top:0px; margin-bottom:0px">
<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. 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 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></div>
<div style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; font-size:16px; margin-top:0px; margin-bottom:0px">
<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">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>
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<p><a href="https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d" class="OWAAutoLink" id="LPlnk326444" previewremoved="true">https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d</a></p>
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<a id="LPImageAnchor_16693904047830.4778745008730201" href="https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d" target="_blank" style="display:table-cell; text-align:center"><img id="LPThumbnailImageID_16693904047830.3217748667410407" style="display:inline-block; max-width:250px; max-height:250px; height:200px; width:200px; border-width:0px; vertical-align:bottom" width="200" height="200" src="https://cloudstore.zih.tu-dresden.de/core/img/favicon-fb.png"></a></div>
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<a id="LPUrlAnchor_16693904047840.7668073479167283" href="https://cloudstore.zih.tu-dresden.de/index.php/s/8cCf3N8qd3swW5d" target="_blank" style="text-decoration:none">Cloudstore</a></div>
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cloudstore.zih.tu-dresden.de</div>
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Cloudstore - based on <a href="https://nextcloud.com/\">Nextcloud</a></div>
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