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
