Just a quick (I think) related question, to the MPR files: What are the units of "bond distance range" (an example below) in these files?
With thanks Ian Shuttleworth > Ti3d-O2s # Coop/Cohp for Ti(3d)-O(2s) > Ti_3d > 2.0 3.0 # Bond distance range in calculating COOP/COHP > O_2s > Ti3d-O2p # Coop/Cohp for Ti(3d)-O(2p) > Ti_3d > 2.0 3.0 # Bond distance range in calculating COOP/COHP > O_2p > The rest of the lines is pretty self-explanatory, I guess. Hope this helps. > Marcos
