This might give rise to a "philosophical" question: What is the space ocupied by the topmost layer ?
To use the DOS of the atoms in the "topmost" layer will neglect the interstitial between the atoms, that is, the DOS will be not the one of the complete "topmost" layer but only the one inside the MT spheres around the atoms that are defined to be in a selected layer. (Note, already for bulk materials, the total DOS is not the sum of the atomic DOSs) However, to what layer does the interstitial belong ? What if the surface is buckled ? And further, is the vacuum part of the "topmost" layer or not ? I wonder whether the Critic 2 code of the Oviedo Group in Spain can help by using a Baader analysis, and to calculate the DOS inside of the space filling basins instead of spheres. This might improve the situation but still leaves some questions open. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pieper [pie...@ifp.tuwien.ac.at] Gesendet: Donnerstag, 4. Mai 2017 10:22 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS of slab Assuming that you meant this to be a question, and that nobody answered up to now: If you want a plot of some partial DOS for a bulk crystal, you select an atom in the unit cell and possibly some orbital. Now you want to calculate the partial DOS of the topmost layer ... did you try (to understand) what happens if you select the atom(s) in your topmost layer? Am 29.04.2017 08:15, schrieb emami seyyed amir abbas: > Dear users. > > I am trying to calculate the electronic and magnetic properties of a > thin film. I created a slab of 5 monolayer and run the scf. I desire > to obtain the DOS of the just top monolayer but there is no option in > DOS program for this task. In DOS program i can plot DOS just for > specific atom not layer. > > best regards. > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
