Dear Md. Atikur Rahman Sir, hope this question and answer section will help you to understanding about the calculation of magnetic material.

https://www.researchgate.net/post/How_Can_I_Construct_AFM_and_FM_magnetic_ordering_in_CASTEP_code_implemented_in_materials_studio_software

Dear Md. Atikur Rahman,

Spin orbit interaction and corresponding change in Energy Levels can be done by DFT softwares like Quantum Espresso , VASP etc .

In Quantum Espresso , you choose properly the spin option and then find the calculated magnetism, Energy, Fermi Energy, Total Energy and also can find the Total DOS and Partial DOS .

You can also , I think , go through some articles to see how the spin orbit interaction changes the Hamiltonian.

Please see one such article attached herewith.

Thanks

N Das

This is difficult to answer without knowing which software you would like to use. Assuming that you're planning to use a plane-wave DFT package (e.g. CASTEP, Quantum Espresso, VASP or ABINIT) then you will need a pseudopotential which includes spin-orbit information and you will need to include the spin-orbit coupling keyword(s) in the input files.

In the particular case of CASTEP, the spin-orbit pseudopotentials use the file extension .uspso, so as long as you use one of those then you'll be fine. To activate the spin-orbit coupling itself, include these lines in your .param input file:

spin_treatment : vector

spin_orbit_coupling : true

I don't know how you activate it with other DFT programs, but I'm sure there'll be tutorials on-line.