Hello, Dear Anders Blom and Nordland,

About this script, I want to report one problem.

Still for the Li-H2-Li example that we always take, when I calculate the PDOS for the atom list [0,1,2,3,4,5,6,7], we really get exactly the same result by this script as by the function calculateDensityOfStates(). However, when I calculate the PDOS for the 3rd and 4th (which are the first and the second H atoms) separately, I get a very strange result. These two atoms are equivalent, thus their PDOS should be the same. However, from the calculations with this script, it is not the same at all. It is totally different. What's more, one is positive, while the other is always negative! Please see the attached figure. I do not think the negative PDOS in the whole energy range is caused by the small imaginary part in the Green's function. Are there any problems with my calculations? Or could you try it, please?

Thank you very much.