<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I don't think this is really right. With TEMP(S) the Fermi energy (Chemical Potential) is defined as where the occupation is 0.5, which varies with temperature provided that the gap is small enough. (Due to how it is calculated, it is not really accurate for larger gaps.) However, in TETRA it is defined as the highest occupied energy. If you are referencing to the valence band edge then you should use TETRA and/or shift the TEMP(S) result by hand.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">N.B., I personally do not trust TEMP as it uses a "fudge" to correct the energy to approximately what it would be at T=0. I always use TEMPS at room temperature, which is where we do most experiments.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 11, 2019 at 11:48 AM Igor I Mazin <<a href="mailto:imazin2@gmu.edu">imazin2@gmu.edu</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">I have been able to locate the source of the error. The weight files <br>
generated by lapw2 are supposed to have the actual value of EF in the <br>
first line. With the TETRA or GAUSS choices, they do. With the TEMP <br>
choice, they are displaced by exactly 30*T. Correspondingly, JOINT uses <br>
a wrong Fermi energy.<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>