There is no unique way to get an occupation number of an atom, unless you "define" where an atoms ends/starts in a solid (molecule). The charge in the interstital (between two atoms) cannot be uniquely be identified and every decomposition is more or less arbitrary.
One way to do this is Baders "Atoms in Molecule" theory and using the aim module (or some tools from our unsupported software site), but this will usually not meet your "expectations" either as the ionicities are too small compared to "chemistry". Am 13.04.2015 um 21:30 schrieb Hu, Wenhao:
Dear Peter: Thanks for your clarification. My confusion get resolved by your answer. But I got another question. Actually, the reason why I want to calculated the semi core dos is to get the total occupation number of a specific atom. In my calculation, as you can see in the output I pasted, the valence electron in the sphere is 6.9038. When I checked the .outputtup file, I found the corresponding atom's dos integral is also around this value. As I expected,the electron density in the interstitial space should also be taken into account. This obviously can't solve my problem. Could you please give me any suggestions to figure out the occupation number of a specific atom in the supercell? Wenhao _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
