The LMTO calculations use the ASA approximation (overlapping spheres, but no representation of wavefunctions in the interstital).
It was used a lot when computers were slow, but nowadays ASA-LMTO is not state of the art. (There are also some full-potential LMTO versions around nowadays, which should be ok). Also the Moruzzi paper is NOT an LCAO calculation, but uses the ASW method, which is nearly identical to the ASA-LMTO method. I'm not surprised that you see some differences. Am 14.05.2010 11:04, schrieb Lukasz Plucinski: > Dear WIEN2k Users and Experts, > > Would it be possible to get some comment to my email from April 30 ? See > below. > > Regards, > > Lukasz > > > Lukasz Plucinski wrote: >> Dear Wien2k users, >> (I am sending the same email with smaller attachment, because of the >> 40kB attachment limit) >> >> I have calculated ferromagnetic FeRh according to the parameters from >> Koenig et al. J. Phys. F 12, 1123 (1982). Its CsCl lattice, with >> (0,0,0) and (a/2, a/2, a/2) positions with 2.985 A lattice constant. I >> used all default WIEN2k settings. >> >> I obtained slightly different band positions, see attached figure. My >> DOS is also slightly different than Koenig et al, and another LCAO >> calculation of Moruzzi et al. PRB 46, 2864 (1992). Shape of the DOS >> and even the y-scale [states/eV] values agree, but there are slight >> shifts in energy, maybe up to 0.5 eV for some parts. >> >> Are differences of this order something expected between LMTO and LAPW ? >> >> I also noticed a recent paper on merging LAPW with LMTO subject: by >> Kotani and Schlifgaarde http://prb.aps.org/abstract/PRB/v81/i12/e125117 >> >> Regards, >> >> Lukasz >> >> ------------------------------------------------------------------------ >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> 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 -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria