<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div><span style="font-family: arial,helvetica,sans-serif;">Hello Wien Community,</span><br style="font-family: arial,helvetica,sans-serif;"><br style="font-family: arial,helvetica,sans-serif;"><span style="font-family: arial,helvetica,sans-serif;"> I have generated the .struct file for graphite, and the calculated band structure looks great. The only discrepancy seems to be in the expected value for the Fermi energy. I have searched through mailing list for some clues on how it is calculated. I have found a few posts that give clues, but nothing definitive. The following post talks about how the zero is defined differently for a Fermi energy given in Ry and eV; furthermore it mentions that the Fermi energy in the Graphite case calculated in Wien2k is
~0.45 (which is very close to what I calculated). </span><br style="font-family: arial,helvetica,sans-serif;"><br style="font-family: arial,helvetica,sans-serif;"><a style="font-family: arial,helvetica,sans-serif;" href="https://webmail.csulb.edu/Redirect/zeus.theochem.tuwien.ac.at/pipermail/wien/2004-June/002802.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-June/002802.html</a><br style="font-family: arial,helvetica,sans-serif;"><br style="font-family: arial,helvetica,sans-serif;"><span style="font-family: arial,helvetica,sans-serif;">There is also a FAQ written on the Wien homepage about how the Fermi energy is calculated, but it doesn't talk about converting the calculated Fermi energy in Wien2k, to a meaningful value; nor is it clear to me exactly how the zero is determined:<br style="font-family: arial,helvetica,sans-serif;"><br style="font-family: arial,helvetica,sans-serif;"></span><a style="font-family:
arial,helvetica,sans-serif;" href="https://webmail.csulb.edu/Redirect/www.wien2k.at/reg_user/faq/neg_fermi_energy.html" target="_blank">http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html</a><br style="font-family: arial,helvetica,sans-serif;"><br style="font-family: arial,helvetica,sans-serif;"><span style="font-family: arial,helvetica,sans-serif;">Can anyone shed some light on how to get a meaningful value from the Fermi energy calculated in Wien2k?</span><tt><br><br><br></tt><span style="font-family: arial,helvetica,sans-serif;">Thanks in advance for our help!</span><tt><br><br></tt></div></div><br>
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