Thanks a lot Prof. Blaha.
> You modified by hand a struct file nd replaced Fe by Ir. > > When you do so, you should also change R0 (heavier elements need a > smaller R0; divide R0 by 2 -10 until the warning disappear. > > In addition, don't forget to run setrmt case > when you change an atom. > > Am 10.02.2013 15:45, schrieb Uday: >> Dear Prof. Blaha and WIEN2K users >> >> I have been trying to dope "Ir" in the "Fe" site for a tetragonal >> unitcell >> and RMT for "Ir" is creating problem. >> While performing init calculation it shows the following warning. Can >> any >> one suggest how to deal with it or can we ignore it? >> ---------------------------------------------------------------------------- >> WARNING: R0 for atom 2 Z = 77.00 too big >> Core charge leaks out of MT-sphere >> LSTART ENDS >> 1.460u 0.068s 0:17.29 8.7% 0+0k 0+0io 0pf+0w >> WARNING: R0 for atom 2 Z= 77.00 too big >> check EuIr12.5As2.outputst how much core charge leaks out >> if you continue, file .lcore will be created and the scf-cycle >> will be run with core-density superposition >> alternatively you can rerun lstart with a smaller ECORE >> ---------------------------------------------------------------------------- >> >> NOTE: The automatically created RMT for "Fe" or "Ir" = 2.41. >> >> Best Wishes, >> Uday >> Dept. of Physics >> IIT Kanpur >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > With kind Regards, Uday Bhanu Paramanik Research scholar c/o Dr. Zakir Hossain Dept. of Physics IIT Kanpur