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
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
2 matches
Mail list logo
