[Pw_forum] Fermi energy

[DELLACA' Valentina (CRF)]

Hi,
We are computing the formation energies of charged defects in supercells. We are referring to Lany and Zunger, Phys. Rev. B 78, 235104 (2008) Eq. (1).
The Fermi energy used here is defined as  Ev (valence band maximun) + delta E Fermi ; i.e. is defined with respect the valence band maximum.
The system we are working with is an insulator, and we are using occupations='smearing' with degauss =1d-20 in order to have the Fermi Energy written in the log file.( Please, tell me if we are doing something wrong here!)
The question is: the Fermi Energy that I read in the log file, is defined respect to what? Is it already the Fermi Energy defined in the article by Zunger?
Thanks,
Regards
Valentina


Valentina Dellacà
Group Materials Labs
PA&CT - Materials CAE Development & Virtual Analysis


Centro Ricerche Fiat S.C.p.A.
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www.crf.it<http://www.crf.it>

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