Dear Wien users: Hi, I'm trying to calculate the 4f charge density distributions inside MT-spheres. The following Q&A shows a way to do it, but I could not find out how to carry out "use lapw2 in a way as it is done in runeece_lapw". I would be very happy if you would give some more explanation.
Best regards, Hiroki > -----Original Message----- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter > Blaha > Sent: Wednesday, March 12, 2008 10:23 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] partial charge density distribution > > A l-decomposition (not lm !) is in principle possible. You have to use > the "hybrid-functional" methods, > i.e. use lapw2 in a way as it is done in runeece_lapw. There a "d"-density > is calculated. > > hortamani schrieb: > > Dear Wien2k users, > > > > Is it possible to get partial (lm-like) charge density distribution > inside MT-sphere? > > I mean, angular momentum decomposition of the > > charge plots in order to see they belong to which orbital. > > > > > > Best regards, > > Mahbube. > > > > _______________________________________________ > > 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/ > ------------------------------------------------------------------- > ------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
