[Wien] Warning force

[Gilles Hug]

Le 5 avr. 07 à 22:02, Laurence Marks a écrit :

> Probably you used an initial cif file with limited accuracy.

No. Most probably one of my own code compiled on one or another  
machine with incorrect options.

> There is
> an (undocumented) piece of code in SRC_pairhess, patchsymm which can
> be called via "x patchsymm". It does an average over the symmetry
> operations of case.struct producing a new file case.struct_new . Look
> at the output (case.outputpatch) and compare the new file which should
> have 1/3, 2/3 positions exactly.
>
> For reference, the code probably fails for rhombohedral cells, should
> work in other cases and find unsuspected errors in positions.

This seems quite a neat and usefull piece of code.
Good to be advertized and publicized.
Thanks
Gilles