I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROTxxxx?
> >> 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >