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

[Gavin Abo]

There was a previous post about the orbital labels in case.win.  You 
should able to view the post at the following link:


http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12320.html


In the NEWS file [1], I see that the latest Wien2Wannier included with 
WIEN2k 17.1 contains several fixes to write_win.


However, I'm not seeing an entry about the orbital labels in case.win.  
Maybe the writing of the orbital labels has been corrected and just not 
documented in the NEW file.  So, the new version would need to be tried 
to see.


[1] https://github.com/wien2wannier/wien2wannier/blob/v2.0.0/NEWS


On 7/22/2017 1:39 AM, Peng Bingrui wrote:
> 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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