Help me to create .ucf file

[Mohammad Abu Jasem]

I want to make the ucf file of LuBPd3. But i don't know how to create it. Help me to create it. or provide me some articles on it by following which i can make my ucf file.

if you provide me , i would be grateful.

Kind Regards,

Jasem

VAMPIRE user

[gabo...@gmail.com]

For getting a better understanding of the unit cell file (ucf), I would suggest the youtube video [1] and section "6 Unit Cell Files" on page 34 of the VAMPIRE 6.0 manual [2].

For the lattice constants for the unit cell size and atomic positions for the cell coordinates, the material project webpage for LuBPd₃ [3] might be a reference that you want to use for those.

For the Jij values, if the crystal structure you are working with fits one of the simple structures on the webpage at [4], then you could use the equation given on that page.  However, if your structure is more complex than that, then you may need an more elaborate calculation program such as TB2J [5], Jx [6], or SPRKKR [7].

If the number of exchange interactions for the crystal structure you are working with is many, you may not want to be filling out the neighbor list by entering each one in the ucf manually by hand.  In which case, you might want to use a script or C++ programming to do it.  There were some past posts to this group that you could search for and get the scripts (e.g., Python and Matlab) that you could take and modify as needed for your own particular case.  For the C++, the VAMPIRE package comes with the file unit-cell-creator.cpp [8] that you can modify and run [9].

[1] https://www.youtube.com/watch?v=aS_I8clpGq8

[2] https://vampire.york.ac.uk/resources/vampire-manual.pdf

[3] https://next-gen.materialsproject.org/materials/mp-3105

[4] https://vampire.york.ac.uk/tutorials/system-generation/crystal-structure/

[5] https://tb2j.readthedocs.io/en/latest/src/multibinit.html#interface-with-vampire

[6] https://kaist-elst.github.io/Jx.jl/

[7] https://www.ebert.cup.uni-muenchen.de/index.php/en/software-en/13-sprkkr

[8] https://groups.google.com/g/vampire-users/c/gIMIZuZ1ohs/m/lYWLyib7cFYJ

[9] https://groups.google.com/g/vampire-users/c/Hx4zU6nSga4/m/tUVAhmNrBgAJ

Hopefully that helps and wish you luck with your calculations,

Gavin

VAMPIRE user