Real space wavefunctions

[shahid-sattar]

Hi,
Thanks for making this code available. I can see there are different functionalities available but I want to ask if it is possible to obtain real-space eigenstates (wavefunctions) using this code?

[qiaojunfeng]

Yes there is a read_realspace_wf function

Wannier.jl/src/realspace/wavefunction.jl

Lines 43 to 49 in 6ba5bd9

	function read_realspace_wf(
	U::Vector{Matrix{Complex{T}}},
	kpoints::Vector{Vec3{T}},
	n_supercells::AbstractVector{Int},
	unkdir::AbstractString;
	R::AbstractVector{Int}=[0, 0, 0],
	) where {T<:Real}

It reads large UNK files (e.g., generated by QE pw2wannier90.x), sums them together with proper phase factor, and returns WFs on the realspace grid.

[shahid-sattar]

Hi, Thanks for the response.
I am using vasp with wannier90, have all the relevant output files (e.g., .mmn, .amn, _hr.dat etc).
If you don't mind mentioning relevant piece of code which can write this as an output?

[qiaojunfeng]

Hi, Thanks for the response. I am using vasp with wannier90, have all the relevant output files (e.g., .mmn, .amn, _hr.dat etc). If you don't mind mentioning relevant piece of code which can write this as an output?

Not sure if I understood: Have you already got the UNK files? If not, you probably need to look at vasp manual on how to write the UNK files (I don't have experience with the vasp Wannier interface); if you already have the UNK files, just call this function and it will load the realspace wavefunctions into your Julia REPL.

[shahid-sattar]

Hi, I already have UNK files from vasp output. Will try this now. Thanks,