<html>Dear Iurii,<br />As the resulting U are drastically different (>1eV),<br />what is the criterium that we should use to decide wich is the "good" projector for a given system?<br /><br />Regards,<br /><br />Antoine Jay<br />LAAS-CNRS<br />Toulouse, France<br /><br />Le Mercredi, Août 26, 2020 11:13 CEST, Timrov Iurii <iurii.timrov@epfl.ch> a écrit:<br /> <blockquote type="cite" cite="0fe21ec535cb407cad77aea6ae2033de@epfl.ch"> </blockquote><meta http-equiv="Content-Type" content="text/html; "><meta name="Generator" content="Microsoft Exchange Server"><!-- converted from text --><style type="text/css"><!-- .EmailQuote { margin-left: 1pt; padding-left: 4pt; border-left: #800000 2px solid; } --></style><meta content="text/html; "><style type="text/css" style=""><!--
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--></style><div dir="ltr"><div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif"><p>Dear Sergey,</p><p> </p><p>As Lorenzo said, yes this is expected. Ab initio U depends on the Hubbard manifold, i.e. which projector functions are used (e.g. atomic, orthogonalized atomic, Wannier functions, you name it). So it is absolutely important to report in papers which projector functions were used for the calculation of U. In particular, this is why one should be very careful when comparing U values from different papers. There are also other factors that influence the value of U (pseudopotentials, oxidation state, functional, one-shot or self-consistent calculation). We have some papers in preparation on this topic, which hopefully would clarify a bit more these points. You can also check this web page: <a class="x_OWAAutoLink" id="LPlnk684825" href="http://theossrv1.epfl.ch/Main/DFTHubbard"> http://theossrv1.epfl.ch/Main/DFTHubbard</a></p><p> </p><p>Greetings,</p><p>Iurii</p><p> </p><div id="x_Signature"><div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:rgb(0,0,0); font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br />Dr. Iurii TIMROV<br />Postdoctoral Researcher</font></div><div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080"> <font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL</font></div><div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font></font></div><div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br />+41 21 69 34 881</font></div><div name="x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0"><a tabindex="0" id="LPNoLP" href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a></div></div></div></div></div><hr tabindex="-1" style="display:inline-block; width:98%" /><div id="x_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 Lorenzo Paulatto <paulatz@gmail.com><br /><b>Sent:</b> Wednesday, August 26, 2020 10:59:13 AM<br /><b>To:</b> users@lists.quantum-espresso.org<br /><b>Subject:</b> Re: [QE-users] U calculation, different projection type</font><div> </div></div></div><div class="PlainText"><font size="2"><span style="font-size:10pt;">> Is it expected behavior?<br /><br />Yes,<br />kind regards<br /><br />> Thanks,<br />> Sergey<br /><br />--<br />Lorenzo Paulatto - Paris<br />_______________________________________________<br />Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br />users mailing list users@lists.quantum-espresso.org<br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></font></div><br /><br /><br /> </html>