> I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
As this equation shows: >> IS=alpha(rho(Fe) - rho(Fe_reference). >> rho(): stands for the density at the nucleus the isomer shift is a difference. Hence, you cannot find it directly in the output. You need two calculations (two materials). The density at the nucleus is given by :RTOxxx. Stefaan
