<div dir="ltr">Dear Prof.<span class="gmail-qu" tabindex="-1"><span name="Laurence Marks" class="gmail-gD"> Laurence Marks</span></span>
<div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="">thank you very much for your reply</span></span></div><div><br><span class="gmail-tlid-translation gmail-translation" lang="en"></span></div><span class="gmail-tlid-translation gmail-translation" lang="en"><span title="">my scientific reasoning is the following;</span><br><span title="">i noticed that mbj and GGA+U give almost the same band topology except that mBJ caused a band shift that showed semiconductor behavior,</span><br><span title="">i think that mBJ is better suited to describe band-gaps than
<span class="gmail-tlid-translation gmail-translation" lang="en"><span title="">GGA+U</span></span>, i think the material is semiconductor</span><br><br>
<span class="gmail-tlid-translation gmail-translation" lang="en"><span title="" class="gmail-">I still have a confirmation or another explanation</span></span>
</span>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mer. 7 août 2019 à 19:30, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div>A good question which nobody can answer for you. These questions are why we do science.<br><br><div>_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Aug 7, 2019, 18:22 Wien2k User <<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Wien2k users;</div><div><br></div><div><br></div><div>
<span class="gmail-m_-5561254464024438529m_-285695496541225117gmail-tlid-translation gmail-m_-5561254464024438529m_-285695496541225117gmail-translation" lang="en"><span title="" class="gmail-m_-5561254464024438529m_-285695496541225117gmail-">after
<span class="gmail-m_-5561254464024438529m_-285695496541225117gmail-tlid-translation gmail-m_-5561254464024438529m_-285695496541225117gmail-translation" lang="en"><span title="" class="gmail-m_-5561254464024438529m_-285695496541225117gmail-">GGA+U</span></span>+SOC
calculation, I found that the studied material is a metal (
<span class="gmail-m_-5561254464024438529m_-285695496541225117gmail-tlid-translation gmail-m_-5561254464024438529m_-285695496541225117gmail-translation" lang="en"><span title="" class="gmail-m_-5561254464024438529m_-285695496541225117gmail-">even for a large value of Ueff</span></span>
) but when I redid another calculation with mBJ based on GGA+U+SOC {mbj(GGA+U+SOC)}, I found a semiconductor</span>.<br></span></div><div><span class="gmail-m_-5561254464024438529m_-285695496541225117gmail-tlid-translation gmail-m_-5561254464024438529m_-285695496541225117gmail-translation" lang="en"><span title="" class="gmail-m_-5561254464024438529m_-285695496541225117gmail-"><br></span></span></div><div><span class="gmail-m_-5561254464024438529m_-285695496541225117gmail-tlid-translation gmail-m_-5561254464024438529m_-285695496541225117gmail-translation" lang="en"><span title="" class="gmail-m_-5561254464024438529m_-285695496541225117gmail-">Which of these two behaviors is the most correct?</span></span>
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