[Pw_forum] zero energy reference

Ramiro Cardona ramirocardona at gmail.com
Mon Mar 17 22:08:38 CET 2008

Dear pwscf users:

In order to understand some adsorption examples I'm using the pwscf code to
calculate the adsorption of CO on niquel surface 100 (a very simple case)
In order to see the changes on CO's orbitals due to niquel and viceversa I
use the program prowjfc.x. I have calculated the projections with only the
niquel slab (5 planes of niquel and 15 angstrom of vacuum), the niquel slab
and CO on top, and only CO, but the zero energy is different in each case.
For example the energy of 3sigma orbital of CO in different when you
calculate only CO and CO on niquel.

¿The energy away from the niquel surface should be zero?
¿What's the zero energy reference?

Many thanks of your help.

Ramiro Cardona
Physics Departament
Universidad Nacional de Colombia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080317/1d1e3ded/attachment.html>

More information about the users mailing list