Yesterday I made this query on Chemistry Stack Exchange, and a user has felt that perhaps here he will get a quicker answer. The structure of rhenium(VI) oxide, ReO3, is similar to that of perovskite. Each rhenium atom is surrounded by six oxygen atoms (octahedral environment): Experimentally, t...

I am trying to build my workflow of using DFT to predict properties of some materials, but I am not sure if I do it all right, so I think there might be some benchmark test cases for the DFT program, but it seems there are only some test cases for testing if the installation is right. I am not ...