Re: PO corrections in trigonal space groups?

2014-03-26 Thread Matthew Rowles
Ta a lot for that Reinhard. I'll have a read of the paper and see what I can do. I need to read more on spherical harmonics as well, as they seem a little like magic to me at the moment. I agree that the best way is to avoid PO in the first place, but (at least in this instance) it wasn't in my c

Re: PO corrections in trigonal space groups?

2014-03-26 Thread Reinhard Kleeberg
Dear Matthew, in my knowledge, for calcite the {104} in the usual cell choice for hexagonal axes is equivalent to {10-11} in rhombohedral axes setting. Morphologically, this shape is called by mineralogists the "main rhombohedra" and the six faces belonging to {104} are indeed the directions o