[Wien] Cannot reproduce the total energy for Mg

[Yurko Natanzon]

Dear Wien2k users,
Have anynone of you calculated the total energy of magnesium (Mg),
either P63/mmc or bcc structure? If yes, which result did you get and
whiche parameters did you use for the initialization?
I'm asking this question because I cannot reproduce the results found
in the literature using the same lattice constants and the parameters
as the authors. The energy calculated by me is approx. -400.52 Ry/a.u.
for both structures, and the literature gives -400.66, which is more
than 0.1 Ry smaller.

I tried lattice constants optimization and played with different
parameters (like number of k points, RKmax etc) but didn't succeeed
iin lowering the energy. Would be grateful for any advices.


with kind regards,
Yurko



-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com