-rebox
This option forces the program to re-calculate the supercell vectors.
BEWARE: the calculation tries to provide a rectangular bounding box (so it will NOT work for non-rectangular systems), and is still very inaccurate. Don't trust it blindly: check the supercell vectors afterwards!
pikashu system.gin xsf -rebox
This will read the file system.gin
and re-calculate the supercell base vectors. The result will be output in system.xsf
.
pikashu example.cfg -cut above 12 z -rebox xsf xyz
This will cut the system example.cfg
above 12 Å along Z, and then re-calculate the supercell base vectors. The result will be output in example.xsf
and example.xyz
.