Dear sir SrFe2O4 Cubic ROTDEF - no symmetry operatio found ROTDEF - for jatom index 12 ROTDEF - atomposition of jatom 0.4972000 0.2018000 0.3477000 ROTDEF - atomposition of index 0.507000 0.2225000 0.8912000 What this mean?? Hamdollah Salehi Dept of Physics Shaid Chamran University Ahwaz IRAN faxs
--- On Tue, 1/10/12, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > From: Peter Blaha <pblaha at theochem.tuwien.ac.at> > Subject: Re: [Wien] Electron doping in WIEN2k > To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> > Date: Tuesday, January 10, 2012, 11:09 AM > 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/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >