[Wien] Negative Fermi energy

Victor Shaposhnikov victor at fis.ua.pt
Sat Aug 16 13:25:51 CEST 2003


Dear WIEN users,

I'm  trying  to  calculate  silicon  wires. The calculation of Si(100)
converged successfully, but the Fermi energy (:FER) is negative (-0.38
Ry).  However,  when  I  put  it  to  .insp  file  and calculated band
structure,  zero  level  corresponds to valence band maximum and bands
are  correct.  When  I've  ran  Si(110),  the Fermi energy was smaller
(-0.08  Ry).  The  band  structure also looks reasonable, but now zero
level  corresponds  to conduction band minimum. As there are Si and H,
I've  used small RKMax=3. However, this situation is rather stable and
doesn't depend on number of k-points, Lmax or potential choosen. So, I
wonder what can be wrong or everything is OK?

Best regards,
Victor 




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