Hi, When you choose RKMAX, then K is given by RKMAX/RMT, but since K can take only some particular value (K is not a continuous variable) then the one closest (or maybe the next larger?) to RKMAX/RMT is used. This value is multiplied by RMT to give :RKM. If you are lucky then RKMAX/RMT will be equal (or very closely equal) to an allowed value of K.
F. Tran On Fri, 26 Jul 2013, Francisco Garcia wrote: > Dear users, > > I would like to know why rkmax is sometimes slightly reduced in case.scf > compared to the value in case.in1(c). E.g, grep :RKM in case.scf is 7.97 > but rkmax is 8 in case.in1(c). Sometimes the values match exactly. > > Thank you. > _______________________________________________ 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