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<p>Dear Kefan Chen,</p>
<p><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> So I'm wondering if there's any list showing current supported functions
of DFT+U so that I do not need to try everything one by one.</span><br>
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<p>There is no list. It works with local and semi-local functionals (LDA and GGA). MetaGGA is no supported. </p>
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</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> Or is there any future plan about implementing these functions?</span><br>
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<p>Which ones are you referring to? I am not aware if anyone is working or planning to work on the extension of <span style="font-size: 12pt;">DFT+U to </span><span style="font-size: 12pt;">metaGGA functionals
</span><span style="font-size: 12pt;">in Quantum ESPRESSO.</span></p>
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<p>HTH</p>
<p><br>
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<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>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><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 face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Kefan Chen <kefanc@nevada.unr.edu><br>
<b>Sent:</b> Saturday, May 6, 2023 2:43:38 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Is there any list for DFT+U functions availability?</font>
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<div dir="ltr">Hi there,
<div><br>
</div>
<div>I'm now trying different DFT+U schemes for my simulation system, such as DFT+U+V, DFT+U+J, etc. . I'm trying SCF calculation, relaxation with pw.x and optimizing U and V parameters with hp.x. However, I found that for lots of functions, the force calculation
is not implemented yet and hp.x does not support the calculation of certain parameters such as J and B.</div>
<div><br>
</div>
<div>So I'm wondering if there's any list showing current supported functions of DFT+U so that I do not need to try everything one by one. Or is there any future plan about implementing these functions?</div>
<div><br>
</div>
<div>Regards,</div>
<div><br>
</div>
<div>Kefan Chen</div>
<div><br>
</div>
<div>Department of Material Science and Engineering</div>
<div>Sichuan University</div>
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