Re: [sdpd] GRINSP update

[Armel Le Bail <alb...@cristal.org>]

More about GRINSP.

A new code named GRINS (Geometrically Restrained
INorganic Structure) - without the P for Prediction can
be made available to those interested in.

This new program can use a selected GRINSP result
(a predicted structure) and optimize the framework for
different atoms (for instance FeF3 or ReO3 instead of AlF3,
etc), finding the new cell parameters and xyz positions,
and the minimum R factor. GRINS produces the isostructural
compounds on demand (still not giving the synthesis
method ;-).

If there is some interest, a manual will be written and the
software will be made more user-friendly.

Best,

Armel



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