Dear Andrey,
I do not know whiuch the energy reference chosen
by Siesta, but actually you shouldn't care.
Whatever this choice might be, it is by definition
arbitrary. As you correctly state, once you refer
your eigenvalues to the calculated
we-don't-know-how Fermi level, you'll obtain
consistent results.
Riccardo
En/na A.S. ha escrit:
Hi Siesta users,
I am wondering if anyone knows why the Fermi energy computed by Siesta comes
out to be negative? Where does Siesta count the energy from? - I am sure, it
does not count it from the ground state. At the same time, the computed bands
are very similar between Siesta and other results when the Ef is shifted by the
difference between Siesta Ef and other method Ef.
Sincerely,
Dr. Andrey Semichaevsky
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Riccardo Rurali
Escola Tècnica Superior d'Enginyeria (ETSE)
Universitat Autònoma de Barcelona (UAB)
Campus de la UAB
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 581 3531
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