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<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont;">>Can I use this method to insert the U parameter of Tin (Sn) atom? </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont;">video link: <a href="https://www.youtube.com/watch?v=o9gKn9C35Bo" target="_blank" rel="noopener noreferrer" id="LPlnk539273" previewremoved="true">https://www.youtube.com/watch?v=o9gKn9C35Bo</a></span><br>
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<p>Yes. In the future versions of Quantum ESPRESSO we plan to make this more user-friendly so that this information can be specified in the input file. </p>
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<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont;">> p.s according to this </span><a href="https://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra00682a" target="_blank" rel="noopener noreferrer" title="https://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra00682a" style="font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont;">paper</a><span style="font-family: Calibri, Arial, Helvetica, sans-serif, serif, EmojiFont;">,
Tin atom's band structure</span><span style="font-family: Arial, Helvetica, sans-serif, serif, EmojiFont; font-size: 10pt;"> </span><span style="font-family: Arial, Helvetica, sans-serif, serif, EmojiFont; text-indent: 20px; font-size: 10pt;">is in good agreement
with the experimental values when the</span><span style="font-family: "Source Sans Pro", source-sans-pro, museo_sans300, museo-sans, Arial, sans-serif, serif, EmojiFont; text-indent: 20px;"><span style="font-family: Arial, Helvetica, sans-serif, serif, EmojiFont; font-size: 10pt;"> </span></span><span class="x_italic" style="font-style: italic; line-height: normal; font-family: Arial, Helvetica, sans-serif, serif, EmojiFont; text-indent: 20px; font-size: 10pt;">U</span><span style="font-family: "Source Sans Pro", source-sans-pro, museo_sans300, museo-sans, Arial, sans-serif, serif, EmojiFont; text-indent: 20px;"><span style="font-family: Arial, Helvetica, sans-serif, serif, EmojiFont; font-size: 10pt;"> </span></span><span style="font-family: Arial, Helvetica, sans-serif, serif, EmojiFont; text-indent: 20px; font-size: 10pt;">parameter
is equal to 4 eV for Sn. </span><br>
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<p>Have a look here:</p>
<p><a href="http://theossrv1.epfl.ch/Main/DFTHubbard" class="OWAAutoLink" id="LPlnk262064" previewremoved="true">http://theossrv1.epfl.ch/Main/DFTHubbard</a><br>
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<p>Hubbard parameters can be computed using Quantum ESPRESSO (check the HP code).</p>
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<p>HTH</p>
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<p>Iurii</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 Уранбайгал Энхтөр <uranbaigal_e@mas.ac.mn><br>
<b>Sent:</b> Wednesday, March 10, 2021 7:39:41 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Hubbard U correction for Sn atom error</font>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Hello!</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I am trying to calculate Li3.9Sn0.1Ti4O12 structure with Hubbard U correction for Ti and Sn atoms inserted in the input file. But as soon as the calculation starts, it stops and turns out error message and the CRASH file says " from set_hubbard_l : error #1
pseudopotential not yet inserted" . On this one youtube video, the person resolves this issue by adding the atom's symbol in the corresponding CASE next to the atoms with the same Hubbard U parameter in the <span style="background-color:rgb(255, 255, 255);display:inline !important">set_hubbard_n.f90
file<span> </span></span>. Can I use this method to insert the U parameter of Tin (Sn) atom? <span style="background-color:rgb(255,255,255); display:inline!important">video link: <a href="https://www.youtube.com/watch?v=o9gKn9C35Bo" id="LPlnk539273">https://www.youtube.com/watch?v=o9gKn9C35Bo</a></span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
p.s according to this <a href="https://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra00682a" title="https://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra00682a">
paper</a>, Tin atom's band structure<span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"> </span><span style="color: rgba(0, 0, 0, 0.79); font-family: Arial, Helvetica, sans-serif; font-weight: 300; text-align: left; text-indent: 20px; background-color: rgb(255, 255, 255); display: inline !important; font-size: 10pt;">is
in good agreement with the experimental values when the</span><span style="color:rgba(0, 0, 0, 0.79);font-family:"Source Sans Pro", source-sans-pro, museo_sans300, museo-sans, Arial, sans-serif;font-weight:300;text-align:left;text-indent:20px;background-color:rgb(255, 255, 255);display:inline !important"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"> </span></span><span class="italic" style="font-style: italic; line-height: normal; color: rgba(0, 0, 0, 0.79); font-family: Arial, Helvetica, sans-serif; font-weight: 300; text-align: left; text-indent: 20px; background-color: rgb(255, 255, 255); font-size: 10pt;">U</span><span style="color:rgba(0, 0, 0, 0.79);font-family:"Source Sans Pro", source-sans-pro, museo_sans300, museo-sans, Arial, sans-serif;font-weight:300;text-align:left;text-indent:20px;background-color:rgb(255, 255, 255);display:inline !important"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"> </span></span><span style="color: rgba(0, 0, 0, 0.79); font-family: Arial, Helvetica, sans-serif; font-weight: 300; text-align: left; text-indent: 20px; background-color: rgb(255, 255, 255); display: inline !important; font-size: 10pt;">parameter
is equal to 4 eV for Sn. </span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span style="color: rgba(0, 0, 0, 0.79); font-family: Arial, Helvetica, sans-serif; font-weight: 300; text-align: left; text-indent: 20px; background-color: rgb(255, 255, 255); display: inline !important; font-size: 10pt;">Sincerely,</span></div>
<div style="text-indent: 20px;"><font color="rgba(0, 0, 0, 0.788235294117647)" face="Arial, Helvetica, sans-serif"><span style="font-size: 13.3333px;">Baigal</span></font></div>
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