Not triclinic! [was: Re: [Wien] Problem creating struct files from VASP contcar files]

[Doug du Boulay]

On Tuesday 13 January 2004 06:56, Gus Hart wrote:
> Doug du Boulay and Peter Blaha have been thinking in WIEN2K mode to long...

Granted, but it is not just Wien2k. For better or worse, I would say almost 
all crystallographic software works purely with standard cell settings, 
because they're standards. If you choose to use a setting of lower metric 
symmetry, thats the price you pay. 

> If one has a primitive cell (say from VASP), how do you convert it to a
> struct file? Many cases I have done for base-centered monoclinic are very
> difficult. One took me several days before I finally found the *magical*
> transformation...

Not a specific answer, but maybe you can find a pointer to an algorithm here:
http://xtal.sourceforge.net/man/creduc-desc.html. For an indirect method, if 
you could produce a CIF then PLATON http://www.cryst.chem.uu.nl/platon/
could probably identify the correct cell choice and convert all sites for you.

Good luck with your transformations.
Doug