[Wien] isomer shift

[Stefaan Cottenier]

> 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