This is a matter of choice. Usually people choose the Fermi level for the convenience of separating valence from conduction states, but of course you can always set some other value to the zero of energy in your system. It will only depend on the relevant quantities of your problem.
Marcos On Thu, Jun 10, 2010 at 6:02 PM, Ian Shuttleworth < [email protected]> wrote: > Siesterer's, > > What exactly is the zero of the energy scale when you do a DOS/PDOS > calculation? > > The reason is, I have metal slabs, and I've calculated their work > functions (I'm not using MACROAVE, though). I want then to present DOS > (or rather the surface PDOS) of these slabs, and I want to make the > energy scales of the DOS/PDOS curves such that the Fermi level is > zero. > > If I compare the DOS/PDOS curves, the energy zero's of the DOS/PDOS > curves and my work functions there is an understandable offset. > > Is the DOS/PDOS zero set equal to the "system" zero: > > http://www.mail-archive.com/[email protected]/msg02943.html > > or is it something else? In either case, armed with my WF values > (which in the first instance I'm setting equal to Ef), how can I > offset the DOS energy scales? > > With thanks > > Ian Shuttleworth >
