[TCOD] What structures do we accept to TCOD?

[Saulius Gražulis]

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

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
mobile: (+370-684)-49802, (+370-614)-36366