Generating molecules inside the unitcell to start a periodic calculation
Posted: Tue Nov 14, 2006 11:05 am
Hi!
I've got a monoclinic structure with four molecules per unitcell. How should I build up those molecules inside the unitcell starting form an original one? What easy-handling program could I use? I know the theory,i.e., I have to apply the spatial symmetry operations to the molecule in the origin. But what is the easiest and fastest way to do it?
Thanks
I've got a monoclinic structure with four molecules per unitcell. How should I build up those molecules inside the unitcell starting form an original one? What easy-handling program could I use? I know the theory,i.e., I have to apply the spatial symmetry operations to the molecule in the origin. But what is the easiest and fastest way to do it?
Thanks