Re: [TCOD] [SPAM] Re: What structures do we accept to TCOD?

Hi,

My point is: the task of comparing experiment and theory (i.e. comparing COD and TCOD) is a research task in its own right.

To my knowledge, theoricians are aware about the low quality of the cell parameters derived from their DFT optimizations to the point that they prefer to fix them to the experimental values when available. There is here at least a point of convergence between COD and TCOD - and a serious problem with the current theoretical approach ;-).

Best,

Armel