[Pw_forum] monoclinic cell definition question

[Lorenzo Paulatto]

On Wed, May 13, 2009 03:08, Jonas Baltrusaitis wrote:
>
>  wait, but then it's not clear anymore what angles are between which
>  axes...
>
>  Jonas


The "new" gamma is between the new a and the new b, while the "old" gamma
is between the old a and the old b. It is just a redefinition, you are not
changing your system your are just changing point of view.

On the x,y,z swapping: it is a bit complicated to redefine the
coordinates, at least I'm not sure it is a simple permutation. You've
better define the atoms positions in "crystal" units, in this way you can
just apply the same permutation you used to redefine the axis.

But there may be a simpler solution: use ibrav=0 and define your axis by
hand according to your preferred convention. It may sound dirty, but it is
not: the code can still find all the symmetries operations.

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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