[Pw_forum] Fermi Energy

[mohaddeseh abbasnejad]

Dear users,

Regarding some calculations for semiconductors, the calculations are not
converged and we need to consider smearing.
In that case, in the output file, it prints the Fermi energy instead of
highest occupied and lowest unoccupied energy.
How should we interpret the result?
On the other hand, when calculating the electronic density of states, the
integrated DoS doesn't reach to the total number of valance electrons
exactly near the Fermi energy.
In that case, how should we consider the Fermi energy and obtain the band
gap?

Thanks in advance.
M. Abbasnejad
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Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir

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