[Wien] calculation with different RMT for the same atom

[Laurence Marks]

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.

On Tue, Nov 10, 2009 at 4:00 AM, Yurko Natanzon
<yurko.natanzon at gmail.com> wrote:
> 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
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.