[Wien] Determining the Fermi Energy

[Chandrika]

Hi,
I studied graphite some time back. The Fermi energy was 0.403 Ry. This was an optimised structure. 
In the eV band structure plots the Fermi energy is set to zero.
Hope this will be of some help.
Chandrika
  ----- Original Message ----- 
  From: NICHOLAS SQUIRES 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Tuesday, August 14, 2007 9:45 AM
  Subject: [Wien] Determining the Fermi Energy


  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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