http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf
or in $WIENROOT/example_struct_files/coo.struct pf.guan at imr.tohoku.ac.jp schrieb: > Dear Peter: > > Thank for your help! but where can I find the NiO example? > > By the way, how can I claculate the electron charge distribution in a unit > cell as a functionod z?(how ro integrated over the xy-plane?) Numerically by your own integration of charge densities in planes calculated by lapw5. Beware of large numerical errors ! > > ***************************************************** > Pengfei GUAN > International Frontier Center for Advanced Materials > Institute for Materials Research > Tohoku University > 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan > Tel: +81-22-215-2139 > Fax: +81-22-215-2194 > Email: pf.guan at imr.tohoku.ac.jp > ***************************************************** > > > _______________________________________________ > 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/ --------------------------------------------------------------------------