[Wien] LCAO vs. LAPW

[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
>
> ------------------------------------------------------------------------
>
>
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>
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