[Wien] calculation with different RMT for the same atom

[Peter Blaha]

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 !).

Yurko Natanzon schrieb:
> Dear Wien2k users and developers,For some reasons I need to perform a calculation where different RMTsare set for the atom of the same type. In particular, I want toperform a calculation for MgH2 compound with H impurity, and setRMT=0.8 bohr for H impurity atom, and RMT=1.8 bohr for the rest of Hatoms.
> Of course, such a calculation does not converge, and scf cycle failswith QTL.B and Select errors. My question is whether someone hassuccessfully performed such a calculation and if yes, would begrateful 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) NatanzonPhD studentDepartment for Structural Research (NZ31)Henryk Niewodniczański Institute of Nuclear PhysicsPolish Academy of Sciencesul. Radzikowskiego 152,31-342 Krakow, PolandE-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com_______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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