Generating molecules inside the unitcell to start a periodic calculation

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Tomás
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Generating molecules inside the unitcell to start a periodic calculation

#1 Post by Tomás » 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
Last edited by Tomás on Tue Nov 14, 2006 11:05 am, edited 1 time in total.
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Generating molecules inside the unitcell to start a periodic calculation

#2 Post by admin » Thu Nov 16, 2006 9:20 am

there is no tool in VASP to do this, you have to consider the input yourself. If you have all symmetry information about the structure (lattice parameters, space group), the easiest way is to write a small program which generates the structure by applying the symmetry operations (translations, rotations,...) to the molecule in the origin.
Last edited by admin on Thu Nov 16, 2006 9:20 am, edited 1 time in total.

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