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