<div dir="auto">From what I have found and my tests, either -eece or +U are better as GGA's overestimate. MBJ does not appear to be better. However, values are often not that well measured experimentally.<br><br><div data-smartmail="gmail_signature">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 5, 2020, 19:09 Wien2k User <<a href="mailto:wien2k.user@gmail.com">wien2k.user@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Wien2k users, <div><br></div><div>Is it more precise to use mBJ for the calculation of born effective charge or gga is sufficient? (in a case where there is no comparison values)</div></div>
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