I think this was answered many times before. You should search the
mailing list before asking questions.
In a "infinite bulk" calculation there is no vacuum a meaningful
reference point cannot be set and EF has no other meaning than being the
energy of the highest occupied state. EF is with respect to the average
coulomb potential in the interstitial region, which is set to zero
(therefore positive EF values are possible).
E-tot does not depend on any reference energy and is thus an "absolute"
quantity.
In surface slab calculations you can define an "approximate" reference
point in the middle of the vacuum region. The potential there is given
in the scf file (:VZERO) and can be used as reference and for the
calculation of a work function (provided your vacuum is large enough).
On 03/30/2015 01:51 PM, Mohammed Abujafar wrote:
Dear Wien2k developers and users,
Hi!
I am concerning about the reference point of the Fermi energy in the
calculations.For an example,
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2689240706 Ry
:ENE : ********** TOTAL ENERGY IN Ry = -1634.03683409
The value of the Fermi energy 0.2689240706 Ry is relative to what point? ?Is
the reference point for the Fermi energy and the total energy the same ? Thanks
a lot in advance.
With best regards
Mohammed
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
