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
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