Increase the value of NE in case.in2(c) and put the corresponding background charge of eg. +1 in case.inm.
Am 09.01.2012 21:31, schrieb Dima Vingurt: > Dear users of WIEN2k, > Can somebody explane how to perform calculations with electron doping i.e. > how to add electrons beyond the Z numbers for atoms in the supercell? > Dima Vingurt > > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------