[Wien] RMT too big

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

[Wien] RMT too big

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?

[Wien] RMT too big

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: >

[Wien] RMT too big

FYI, I think you are using an older Wien2k version, since Wien2k 12.1 suggests an R0 to use that is not in your lstart error message. On 2/10/2013 9:45 AM, Peter Blaha wrote: > You modified by hand a struct file nd replaced Fe by Ir. > > When you do so, you should also change R0 (heavier elements