[Wien] Inconsistency between case.inwf and case.win

[Peng Bingrui]

Dear wien2k commuity

I'm using wien2k of 14 version and now I'm working with the wien2kwannier interface. I find that there is inconsistency between the content in these two files: case.inwf and case.win.

For the projections, I choose:
Gd: d
Pt: s,d
Bi: p

My case.inwf seems to be OK, and it is like this:
-------------------------------------------------------------------------------
BOTH             # AMN, MMN, or BOTH
 41  93          # min band, max band
  3  28          # LJMAX in exp(ibr) expansion, #WF
2         # Gd:d -> 1:dxy
 1 2 -2   0.00000000   0.70710678
 1 2  2   0.00000000  -0.70710678
2         # Gd:d -> 1:dxz
 1 2 -1   0.70710678   0.00000000
 1 2  1  -0.70710678   0.00000000
2         # Gd:d -> 1:dyz
 1 2 -1   0.00000000   0.70710678
 1 2  1   0.00000000   0.70710678
2         # Gd:d -> 1:dx^2-y^2
 1 2 -2   0.70710678   0.00000000
 1 2  2   0.70710678   0.00000000
1         # Gd:d -> 1:dz^2
 1 2  0   1.00000000   0.00000000
1         # Pt:s,d -> 2:s
 2 0  0   1.00000000   0.00000000
2         # Pt:s,d -> 2:dxy
 2 2 -2   0.00000000   0.70710678
 2 2  2   0.00000000  -0.70710678
2         # Pt:s,d -> 2:dxz
 2 2 -1   0.70710678   0.00000000
 2 2  1  -0.70710678   0.00000000
2         # Pt:s,d -> 2:dyz
 2 2 -1   0.00000000   0.70710678
 2 2  1   0.00000000   0.70710678
2         # Pt:s,d -> 2:dx^2-y^2
 2 2 -2   0.70710678   0.00000000
 2 2  2   0.70710678   0.00000000
1         # Pt:s,d -> 2:dz^2
 2 2  0   1.00000000   0.00000000
2         # Bi:p -> 3:px
 3 1 -1   0.70710678   0.00000000
 3 1  1  -0.70710678   0.00000000
2         # Bi:p -> 3:py
 3 1 -1   0.00000000   0.70710678
 3 1  1   0.00000000   0.70710678
1         # Bi:p -> 3:pz
 3 1  0   1.00000000   0.00000000

............ ( only show half of it )

---------------------------------------------------------------------------------

However, the content about projections in my case.win is like this:
---------------------------------------------------------------------------------
begin projections
  1:s
  1:s
  1:s
  1:s
  1:s
  2:s
  2:s
  2:s
  2:s
  2:s
  2:s
  3:s
  3:s
  3:s
  1:s
  1:s
  1:s
  1:s
  1:s
  2:s
  2:s
  2:s
  2:s
  2:s
  2:s
  3:s
  3:s
  3:s
end projections
---------------------------------------------------------------------------------

It seems to be all s orbitals for projections, which is not what I want.

Does this problem matter ?  As far as I'm concerned, if w2w reads information about projections from case.inwf, but not from case.win, to calculate the matrix Amn, then it doesn't matter, right ?

Thank you very much for your attention.

Sincerely Yours,
Bingrui Peng
from the Department of Physics, Nanjing University, China



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