[Wien] Determining the Fermi Energy

[NICHOLAS SQUIRES]

Hello Wien Community,

    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).  

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-June/002802.html

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:

http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html

Can anyone shed some light on how to get a meaningful value from the Fermi energy calculated in Wien2k?


Thanks in advance for our help!





       
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