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 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
