[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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