-orient [<hklX>] [<hklY>] [<hklZ>] [<hkl'X>] [<hkl'Y>] [<hkl'Z>]
-orient [<hkilX>] [<hkilY>] [<hkilZ>] [<hkil'X>] [<hkil'Y>] [<hkil'Z>]
This option rotates the system from a given crystallographic orientation into another one.
The vectors for each crystallographic orientation must be given as Miller indices (see how to specify Miller indices). Notations using three-index vectors [hkl] (assuming a cubic lattice), or 4-index vectors [hkil] (hexagonal lattices) are supported by this option.
Note that the final crystallographic directions must form the same angles as the original ones.
This option affects some properties of the system (e.g. the elastic tensor) if they were read with the option -properties before the present option.
Note that this option does not change the cell size nor the number of atoms, it just performs a rigid rotation of the system as a whole (cell and atoms). If you wish to create a unit cell with a given crystal orientation, you may use the mode --create. To find a suitable orthogonal box that is equivalent to the rotated system, you may use the option -orthogonal-cell.
By default the orientation of the system is not changed.
atomsk initial.cfg -orient [110] [1-10] [001] [100] [010] [001] final.xsf
The initial system (initial.cfg) has the crystallographic orientation X=[110], Y=[110], Z=[001]. It will be rotated so that the [100] direction lies along X, the [010] along Y, and the [001] along Z. The final result will be output to final.xsf.
atomsk initial.cfg -orient [001] [1_-1_0] 110 2_1_1 [0_-1_1] [1_-1_-1] final.xsf
The system initial.cfg, with the original orientation X=[001], Y=[110], Z=[110], will be rotated so that the [211] direction lies along X, the [011] along Y, and the [111] along Z. Note that both vector notations (with or without underscore or brackets) can be used in the same command line.