To determine the suitable size of the basis set for the case that I'm calculating.
Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: > Hello > > I'm using the last version of WIEN2k. And it is explained in the user > guide that the best value of RKmax can be obtained by starting from the > recommended minimal value and then increasing it in steps of eg. 0.5 > until we get the point at which the energy start to increase again as a > function of the used RKmax values. Also we have to note that the value > of RKmax cannot be set arbitrarily large and can't be lager than 11. So > my question is if I reached this value(Rkmax=11) and still don't have > the expected behavior of the energy(the energy doesn't start to increase > again)? can I use values larger than 11 in that case? > > Best regards > Hannan > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html