EPW Forum

Q1:

I have a question about using projectability-disentangled Wannier function (PDWF) or
manifold-remixed Wannier function (MRWF) to find the Initial projections of Wannier function’s input.

Is PDWF only use for entangled bands, and MRWF only use for isolated bands?

Q2:
When I’m using PDWF to find the initial projections for the Wannier function’s input, I successfully complete the previous steps, but when I execute the step:“wannier90.x -pp graphene”, it gives an error in the output file graphene.werr:

Wannier90: Execution started on 15Jun2024 at 18:31:41
The following section of file graphene.win contained unrecognised keywords

dis_froz_proj = .true.
dis_proj_min = 0.01
dis_proj_max = 0.85

Exiting.......
Unrecognised keyword(s) in input file, see also output file

And when I do the next step: "pw2wannier90.x < graphene.pw2wan > pw2wan.out", it still shows the initial projection, but I’m not sure is this correct or not?

Use atomic projectors from UPF

(read from pseudopotential files):

state # 1: atom 1 (C ), wfc 1 (l=0 m= 1)
state # 2: atom 1 (C ), wfc 2 (l=1 m= 1)
state # 3: atom 1 (C ), wfc 2 (l=1 m= 2)
state # 4: atom 1 (C ), wfc 2 (l=1 m= 3)
state # 5: atom 2 (C ), wfc 1 (l=0 m= 1)
state # 6: atom 2 (C ), wfc 2 (l=1 m= 1)
state # 7: atom 2 (C ), wfc 2 (l=1 m= 2)
state # 8: atom 2 (C ), wfc 2 (l=1 m= 3)

Thank you for solving this problem for me!!

Hi Elijah,

The PDWF works only for entangled bands, while MRWF is only used for isolated bands.

The error message while running “wannier90.x -pp graphene” is because the PDWF technique is not implemented in the release W90 version. That's why you get unrecognized keywords.

However, the "atom_proj" is already implemented in pw2wannier, but not in Wannier90. If you want to get PDWF, you can try the MR qiaojunfeng-pdwf in Wannier90 github.


Thanks,
Shashi