Back to main menu

Option: alignx

Syntax

-alignx

Description

This option aligns the first supercell vector with the cartesian X axis, and aligns the second supercell vector in the XY plane. In other words, it rotates the system so that the base vectors form a lower-triangular matrix H':

H'1 = ( H'(1,1) 0.00000 0.00000 )
H'2 = ( H'(2,1) H'(2,2) 0.00000 )
H'3 = ( H'(3,1) H'(3,2) H'(3,3) )

Of course the atom coordinates are also rotated accordingly.

This option will affect 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 modify the system, it simply rotates it.

Default

By default the supercell vectors are not aligned.

Examples

Back to main menu