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
