hcp orient about atomsk HOT 2 CLOSED

Dear sir,

If you are using the master version from Gitlab (I assume you do since you're writing in here), then it does support [hkil] notation, both in the mode "--create", and when using the option "-orient".

It is possible to orient hcp lattices directly in the mode "--create", for example:

atomsk --create hcp 3.187 5.197997 Mg orient [02-20] [-1012] [10-10] mg_cell.xsf

See the tutorial related to that: [http://atomsk.univ-lille1.fr/tutorial_orient.php]

Then, the option "-orient" requires you to provide the initial crystal orientation, and the final orientation. In your first example you only provide one orientation, so some information is missing (I should modify the code so that it complains about that).

If you know the angle of rotation, you can also use the option "-rotate" instead.

Best regards

from atomsk.

Hello,

thank you very much. I have solved it differently now. I used the orthogonal cell with polycrystal option.

Thanks!
Markus

from atomsk.