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Option: alignx

Syntax

-alignx

Description

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'

Examples

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