[Wien] LCAO vs. LAPW

[Lukasz Plucinski]

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
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