Rather simple: It calculates the electron density of all states with energies between Emin and Emax. It does not care what your real E-fermi is.
This can calculate the electron density of some conduction bands, which is useful either for "interpretation", but eg. also for STM simulations PS: The switch -emin X calculates the density between X and E-f Oleg Artamonov schrieb: > Dear Wien2k users, > > I try to obtain the spatial electron density distribution for a separate > energy region of valence electrons by "x lapw2 -all Emin Emax". > This command changes the Fermi energy in case.scf2 on the new one equal > to Emax. What does it means from the physical point of view? > > My second question is why the electron density is not zero for the > unoccupied states if Emin > the Fermi energy in "x lapw2 -all Emin Emax"? > > Or, by other words, can anybody explain me how does the flag -all in "x > lapw2" work? > > Thanks in advance, > Oleg Artamonov. > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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/ --------------------------------------------------------------------------