[xcrysden] Supercell with sides not parallel to unit cell sides

[Gavin Abo]

XCrySDen is for "viewing" crystal structures.  I could be wrong, but I 
don't think it has much functionality for being a crystal structure 
"editor".

Did you buy and add the crystal extension to XCrySDen?  I haven't use 
it, but it looks like crystal is an editor:

http://www.xcrysden.org/doc/crystal.html

You could probably edit the xsf files by hand, but that is probably not 
something that you want to do:

http://www.xcrysden.org/doc/XSF.html

If you are using WIEN2k, the WIEN2k usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] 
describes "x supercell" and the structeditor.

I haven't tried it because of the cost, but I think some people use 
Crystal Maker:

http://www.crystalmaker.com/crystalmaker/index.html

If you are using another program (VASP, etc.), I don't have much 
experience with them, so you would have to ask the communities (forums 
or mailing lists) to find out what editors they use.

On 10/4/2017 7:58 AM, Amar Singh wrote:
> Dear Friends,
> ​I have a  rhombohedral unit cell with ten atoms. I want to form a 
> supercell o f 45 atoms using this unit, but with three sides of 
> supercell not being parallel to the original lattice vectors (a, b, c) 
> of the unit cell. Can it be done by XCrySDen.
> ​I can surely multiply the unit cell in XCrysDen to form a large unit, 
> but is it possible to truncate this large unit to give a slab in 
> desired orientation. At the end of it, I need the positions of all 45 
> atoms as well as size of the supercell.
> thanks