[Wien] LCAO vs. LAPW

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 s

[Wien] LCAO vs. LAPW

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 fe

[Wien] LCAO vs. LAPW

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