| 6:42:39 AM PDT - Mon, Apr 8th 2013 |
|
This question is with regards to the NWPW module and PSPW/BAND density of states calculations. What is the zero-point energy relative to which the Fermi energy is calculated? Although I might intuitively guess that the Fermi level would be adjusted to be the zero (and have seen that in one or two of my own calculations), the Fermi energy given in some of the examples is positive (for instance, http://nwchemgit.github.io/images/Ni-band.nwout). This impacts the relative comparison of some projected densities of states that I've made, so I will appreciate any explanation that is forthcoming. Thanks in advance.
_______________________________________________________________________
Neal E. Davis, Ph.D.
Dept. of Nuclear, Plasma, and Radiological Engineering
MC 234 Talbot Laboratory
University of Illinois at Urbana--Champaign
Urbana, Illinois
_______________________________________________________________________
|