QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: korandofficial on January 4, 2023, 09:50

Title: How can I rotate the lattice vector(ABC) regarding the Cartesian coordinate(xyz)
Post by: korandofficial on January 4, 2023, 09:50

Hi there,

I have a Rhombohedral (166 or R-3m or D3d5) primitive unitcell of Bi2Se3 that contains 5 atoms with the following lattice constants:
a = 10.29 Å
α = 23.54°
How can I rotate the lattice vector (ABC) regarding the Cartesian coordinate (xyz) in the builder workflow?
Within the rotate option in the coordinate tool, only atoms transfer is possible and does not affect the unitcell vector. I intend to align the whole configuration (atoms and lattice vectors) in order to calculate the optical properties in the specific directions.

Title: Re: How can I rotate the lattice vector(ABC) regarding the Cartesian coordinate(xyz)
Post by: Anders Blom on January 18, 2023, 00:43

Since this is a non-orthogonal unit cell, I suppose what you want is to have A along x and AB spanning the xy plane, since that is the best you can do in terms of "aligning" the configuration.

For this, click the Niggli cell button in the upper toolbar (the one that has a red and a blue shape with an arrow). After that you can do permutations using the "Swap Axes" tool.