Dear DFT-optimizers (and others),
Since it is time to questions, I have one.
DFT-optimized structures are done in a great variety of cases, one being when the refinement quality against experimental data (powder, etc) is poor due to an unfavourable ratio P/D (parameters/Data).
However, I have almost never seen the comparison of the experimental data to the intensities calculated from the optimized atomic coordinates... I have especially in mind a "simple" example, calcium carbonate, vaterite form, for which dozens of optimized models were proposed, without even one comparison to the data...
So the question is : In case of the existence of an experimental dataset, should a comparison observed/calculated be requested (classical R values but with fixed coordinates) ?
Best,
Armel