[Wien] calculation with different RMT for the same atom

[Yurko Natanzon]

2009/11/10 Laurence Marks <L-marks at northwestern.edu>:
> If you have different RMT's for the same type of atom, in effect they
> are different atoms. Run with the same RMT for all the H, this should
> work without problem in principle, although other things can go wrong,
> and your QTL-B/Select errors suggest that you might have other
> problems.

The problem is that when I introduce an impurity, I cannot use the
same RMT as for other H atoms, because this causes RMT overlap. I also
cannot reduce RMT of all the H atoms, because I want to compare my
calculations with other ones calculated for large H RMT (especially
with orbital dependent functionals, where RMT matters a lot). so the
only solution I have is to reduce the RMT of the impurity.

2009/11/10 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> You MUST obey the rules and use the same RMT for all hydrogens (eg. 0.8
> bohr).
> Also remember, that small H spheres do NOT require the usual RKMax, but even
> RKMax=3.5
> might be sufficient (test it !).

Yes, thank you, I reduced the RKmax to 4, and it now works. Do you
mean, that if I use different RMTs for the same type of atom, I get
some results which are in some way unphysical?

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