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 Niewodnicza?ski 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