[Wien] calculation with different RMT for the same atom

[Yurko Natanzon]

Dear Wien2k users and developers,
For some reasons I need to perform a calculation where different RMTs
are set for the atom of the same type. In particular, I want to
perform a calculation for MgH2 compound with H impurity, and set
RMT=0.8 bohr for H impurity atom, and RMT=1.8 bohr for the rest of H
atoms.

Of course, such a calculation does not converge, and scf cycle fails
with QTL.B and Select errors. My question is whether someone has
successfully performed such a calculation and if yes, would be
grateful for the advices about RKmax and other necessary parameters.

Is there a possibility to set a different RKmax for different atoms?
That would probably help.

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