Dear Pwscf users and developers, The postprocessing facilities of espresso allow to extract stm images, that correspond in Tersoff-Hamann approximation to the localized density of states integrated between Efermi and a given (positive or negative) bias. The more convenient way to analyze this quantity is in my opinion by generating a 3d grid and visualizing it with xcrysden, which incidentally can also show planes parallel to the cell sides.
The ILDOS option of pp.x (plot_num=10) somewhat extends this, allowing to compute the LDOS integrated between emin and emax. STS (scanning tunneling spectroscopy) experiments sample the local density of states at a surface: one obtains a profile of dI/dV at a certain point on the surface, and this gives valuable information about the local conductivity and presence of peaks in the DOS etc. The question is: what is the more convenient and fast way to get the LDOS profile from Emin to Emax, on a certain plane (let us say, 2 Angstrom above the surface)? I thought one could make several jobs of pp.x : from Emin to Emin+DeltaE, from Emin + Delta E to Emin + 2*Delta E.... and so on... but maybe there are much better ways to do that. Thank you in advance for any advice, Daniele ************************************************************* Dr. Daniele Passerone Abteilung nanotech at surfaces Theory and atomistic simulation of materials Empa - Materials Science & Technology Ueberlandstrasse 129 CH-8600 D?bendorf Tel +41 44 823 4877 Fax +41 44 823 4031 daniele.passerone at empa.ch www.empa.ch E-mail from non-academic servers: daniele at passerone.net ************************************************************
