H, Stefaan,
On 2014-07-31 09:47, Stefaan Cottenier wrote:
Everbody is biased by his/her background. So am I. I have often calculated hyperfine properties of solids. They can sensitively depend on the atomic positions, but usually do not depend very much on small variations of the cell shape. And as one needs a LAPW code for accurate hyperfine properties -- a type of method in which cell shape optimizations are very tedious due to the lack of a stress tensor -- the standard procedure in that field is to take the experimental cell shape yet DFT-optimized atomic positions. Having such data included in TCOD looks meaningful to me, provided one is aware that the cell parameters are taken from experiment.
Absolutely! We just need to mark carefully that atomic positions were optimised, and cell constants were not.
Something along the lines:
loop_ _tcod_optimisation_id _tcod_optimisation_parameter _tcod_optimisation_flag 1 cell_constants no 2 atomic_coordinates yes 3 thermal_displacements no # Most probably 'no' for current # computations, but 'yes' may become common # in the future
OK?
Which is why this should probably be level-0 info.
Just for clarification: the levels, as I was thinking of them, were were not to reflect "completeness" of computations or level of theory (there will be a separate tag for this), but a level of *presentation* in TCOD. That is, the computation you have just discussed could be in principle described as level-0 TCOD entry (only coordinates and a publication reference, peer reviewed at the time and place of the publication), level-1 (coordinates + convergence parameters, can be in principle inspected and evaluated by experts on its own right) or level-2 (full description of computation allowing automated replication of the computations at least at the time of deposition, when the software codes are still available).
Regards, Saulius