-unitcell
This option finds the minimum cartesian unit cell for the system. This option requires the lattice constant and the crystallographic orientation of the system to work properly.
Given the Miller indices hkl
of each direction, the unit cell for a given crystallographic orientation is defined as:
dhkl = a / sqrt(h2+k2+l2)
atomsk initial.cfg -orient 100 010 001 001 1-10 110 -unitcell unitcell.xyz
This will read the file initial.cfg
, orient it and then find the unit cell for the new orientation, which will be output to unitcell.xyz
.
atomsk --create fcc 3.8 Cu -orient 100 010 001 001 1-10 110 -unitcell unitcell.xyz
This will create a unit cell of copper, orient it and then find the unit cell for the new orientation, which will be output to unitcell.xyz
.
atomsk initial.cfg -properties sys.txt -unitcell final.xyz
This will use the properties (crystal orientation...) from the file sys.txt
and use it to find the unit cell.