Dear Victor,
I think there is nothing fundamentally wrong with calculating DOS from snapshots obtained from finite T MD. I also have seen this once in the literature from the work of Prof. A. Selloni group on TiO2/water interfaces somewhere around 2010. One could argue that even the single particle Kohn Sham DOS obtained for a relaxed structure are meaningless but a lot of the researchers in computational materials pragmatically accept it as an insightful tool. My opinion is one can compute, think, and interpret but keep in mind that DFT is a ground state theory. Mostafa MIT
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
