[Wien] Fermi level

[delamora]

Certainly, but in the program Ef has a value, and the question was; "relative to what?"
It cannot be the ionization energy of the crystal since that is a result of a calculation so it cannot be taken as initial parameter.

________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher at uni-mainz.de>
Enviado: lunes, 20 de abril de 2015 09:36 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Fermi level

The Fermi energy is by definition the energy of the highest occupied state at 0K
... and it is important !

For other details, please read the various posts in the mailing list.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora at unam.mx]
Gesendet: Montag, 20. April 2015 15:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Fermi level

As far as I know, the zero of the Fermi Energy is not important, but once it is taken then all the energies of the calculation are relative to this value.
The Ecut value is relative to the ionization energy of the individual atoms.

________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Ридный Ярослав Максимович <yaroslav at physics.susu.ac.ru>
Enviado: lunes, 20 de abril de 2015 07:46 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] Fermi level

Hello, I have calculated the Fermi level
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.78830
Fermi level = 0,7883 Ry
Relative to what is taken to zero in the program?


And another question
When we write Ecut=-7.0
We cut the levels below -7.0 Ry relative to some zero.
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