You cannot plot the "s"-electron density in the unit cell. You can plot the density of the "s-band", i.e. selecting a specific energy region where s-states dominate).
Using a special input, it should also be possible to calculate the s-density INSIDE the spheres only, (See UG, lapw2, EECE option) but I doubt that this is meaningful since only a small fraction of s-charge will be inside the sphere. Am 06.12.2010 05:57, schrieb Amlan Ray: > Dear WIEN2K users, > I want to create a charge density plot for s-valence electrons (charge > density versus distance from the corresponding atomic nucleus) and need help > in this regard. Starting with > case.clmval file, I can create charge density plot for all the valence > electrons together using lapw5. But I am interested to seperate out only the > valence s-electron > contribution. Can someone help me in this regard? I am using WIEN2K9.1 > version. > With best regards > Amlan Ray > Address > Amlan Ray > Variable Energy Cyclotron Center > 1/AF, Bidhannagar > Kolkata - 700064 > India > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
