how to generate the file.ucf

[xiuxian young]

Dear Developers and users,

How to generate the ucf file for a hex or rectangle unit cell ?  Is there a universal script ?

Thanks

[gabo...@gmail.com]

I haven't seen a good script yet that handles all cell types that VAMPIRE supports.

The unit cell creator that is provided in VAMPIRE 6.0 [1] is likely the most universal, but it requires that you specify your cell in the primitive unit cell [2].

The webpage at [3] has the following that it says about a primitive unit cell (P1):

Space group P1 is the "mother" of all space groups in that all space groups possess the symmetry elements of this space group.

Though, it seem like most prefer either to generate a ucf by hand using a text editor [4] or they like writing their own scripts unique to their application.

If found the Unit-cell files (*.ucf) youtube video to be helpful [5].

There are past posts in this group that have scripts attached to them that you could take and modify, if don't want to write an entire script yourself.

For example, there are Python scripts [6-8] and Matlab scripts [9] that you might be able to reuse code from.  Since I don't recall if there were any for hex or rectangle unit cells, you would have to search yourself through the past VAMPIRE Google group posts.

Last I checked, the TB2J developers hadn't fully completed it, but TB2J looked very promising as not only did the software have plans to generate ucf files for a variety of unit cells for VAMPIRE but it was also expected to provide J values as calculated using DFT+Wannier90 [10].

Of note, something to keep in mind is VAMPIRE does have a limitation when it comes to non-orthogonal cells.  For more information on that, refer to [11-13].  Hope that helps.

[1] https://github.com/richard-evans/vampire/blob/v6.0/util/unit-cell-creator.cpp

[2] https://en.wikipedia.org/wiki/Bravais_lattice#Unit_cell

[3] http://pd.chem.ucl.ac.uk/pdnn/symm3/sgtricl.htm

[4] https://en.wikipedia.org/wiki/List_of_text_editors

[5] https://youtu.be/aS_I8clpGq8

[6] https://groups.google.com/g/vampire-users/c/iStQbySiX1k/m/NenRAMXEAgAJ

[7] https://groups.google.com/g/vampire-users/c/rUdqv6uufeA/m/3yBqEpvmAQAJ

[8] https://groups.google.com/g/vampire-users/c/5-FANO0dHqo/m/DhNwAbT3AAAJ

[9] https://groups.google.com/g/vampire-users/c/9ThHMDZk4h4/m/jUZZSpw2BwAJ

[10] https://groups.google.com/g/vampire-users/c/5-FANO0dHqo/m/eVB94SWuBAAJ

[11] https://groups.google.com/g/vampire-users/c/ubgiSq3X9AY/m/PgNtvEnECQAJ
[12] https://groups.google.com/g/vampire-users/c/PGccY_rsRBI/m/CtDCZLRowz4J
[13] https://groups.google.com/g/vampire-users/c/bL_LH6GncMo/m/b5W22mMqBgAJ

Kind Regards,

Gavin

VAMPIRE user