-alignx
This option aligns the first vector of the supercell with the cartesian X axis. In other words, it transforms a filled-matrix H
into a lower-triangular matrix H'
:
| H'(1,1) 0.00000 0.00000 |
| H'(2,1) H'(2,2) 0.00000 |
| H'(3,1) H'(3,2) H'(3,3) |
Of course atomic coordinates are also computed accordingly:
(x' y' z') = H-1 (x y z) H'
pikashu system.gin xsf -alignx
This will read the file system.gin
, align its first base vector with the X axis, and output the result into system.xsf
.