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Scripts, Tutorials and Applications / Rotation of Premitive lattice
« on: September 29, 2010, 08:57 »
Hi,
I am a naive user of ATK and trying to build a bulk material with different premitive lattice vector using builder in ATK. For example, suppose, I made a fcc with a A=[1 0 0], B=[0 1 0], c=[ 0 0 1] premitive lattice vector, so that all the faces of the cube are perpendicular to those direction.
Now, I want to transform the premitive lattice A to be in [-2 1 1], B in [ 1 1 1] and C in [0 1 -1], thus want to get the coordinates in using these premitive lattice vector. A simple rotation matrix can do this, but as there any way to make this calculation using the builder in ATK?
I am a naive user of ATK and trying to build a bulk material with different premitive lattice vector using builder in ATK. For example, suppose, I made a fcc with a A=[1 0 0], B=[0 1 0], c=[ 0 0 1] premitive lattice vector, so that all the faces of the cube are perpendicular to those direction.
Now, I want to transform the premitive lattice A to be in [-2 1 1], B in [ 1 1 1] and C in [0 1 -1], thus want to get the coordinates in using these premitive lattice vector. A simple rotation matrix can do this, but as there any way to make this calculation using the builder in ATK?