Hello ; I am I'm working on a SrFe2O4 Cubic and follows,Error 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 Mon, 1/16/12, hamid salehi <salehihamid at yahoo.com> wrote: > From: hamid salehi <salehihamid at yahoo.com> > Subject: Re: [Wien] Electron doping in WIEN2k > To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> > Date: Monday, January 16, 2012, 11:16 PM > Hello ; I am? I'm working on a > SrFe2O4 Cubic > and? follows,Error > 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?? > > ? So please how to solve this problem and thank you in > advance > cordially salehi > Hamdollah Salehi > Dept of Physics > Shaid Chamran University > Ahwaz IRAN > faxs > > > --- On Tue, 1/10/12, hamid salehi <salehihamid at yahoo.com> > wrote: > > > From: hamid salehi <salehihamid at yahoo.com> > > 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, 11:11 PM > > 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 > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >