Questions about using pw2wannier90.x to generate initial projections for Wannier calculation

[Elijah]

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!!

[Shashi]

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