symmetry operations _space_group_symop_operation_xyz

[orex]

symmetry operations _space_group_symop_operation_xyz

[orex]

Hello kedark19!
Thank you for using my program. The best way to solve the problem is to convert the cell to primitive one (use VESTA for this). And supercell will find all symmetry operation by itself.

I don't use symmetry operations because, surprisingly, many cif files in SOD have wrong symmetry operation by symmetry.

Best,
Kirill.

[kedark19]

Thanks, Kiril for your reply. Using the primitive cell works well for the cation ordering, as it uses the space group symmetries already defined by this code.

I am still curious about any possibility in this code (any slight modifications) which could allow using the custom supercell symmetries (other than those already defined in the supercell code).

Kind regards,
Kedar

[orex]

Hi, Kedar!

I think I was not precise in my answer. You should apply all the symmetries by yourself (that what I meant by convert to primitive cell) more precise you should convert to P1 cell. In this case supercell will find itself all symmetry operations from the cell without explicit symmetries.

As for you second question. It is possible to do slight modification to use symmetry information. There is commented code, which can do this

supercell/src/core/cif_io.cpp

Line 163 in 0704bab

/*for (const auto &t : {"_space_group_symop_operation_xyz",

Uncomment it and play around. thing with minor changes you can get the result, If you have basic programming skills.

Best,
Kirill

[kedark19]

Dear Kiril,

Thanks a lot for your answer regarding the use of supercell symmetries other than already defined by the code. After uncommenting the mentioned code lines, it is working well for my desired cation ordering.

Cheers
Kedar