[Wannier] D orbitals sorting in *_hr.dat

Sergio Castillo Robles sergio.castillo at uabc.edu.mx
Tue May 22 01:06:54 CEST 2018


Hi Dear wannier90 users,

I would appreciate any help you could give me to know more about this:

I am currently working on a 2D structure with Rhenium in it,  so I was
wondering what is the criteria wannier uses to sort the d orbitals in
*_hr.dat files?

In the *.wout file i get the following:

Final State
  WF centre and spread    1  (  0.043699,  0.081411,  8.824213 )
2.43399682
  WF centre and spread    2  ( -0.011348, -0.045700,  8.802285 )
2.68539977
  WF centre and spread    3  ( -0.003908, -0.001345,  8.373473 )
1.96045671
  WF centre and spread    4  (  0.915831, -1.588626, 12.647331 )
13.69702809
  WF centre and spread    5  (  0.920072, -1.740230,  9.645840 )
3.81082690
  WF centre and spread    6  (  0.905984, -1.607141,  9.600076 )
1.58191628
  WF centre and spread    7  (  0.925782, -1.573744,  9.597516 )
1.57706824
  WF centre and spread    8  (  0.897547, -1.497029,  9.664540 )
3.56428989
  WF centre and spread    9  (  0.916998, -1.587937,  9.612794 )
1.31743727
  WF centre and spread   10  (  0.024270,  0.041827, 10.442368 )
1.10947782
  WF centre and spread   11  ( -0.014425, -0.029460, 10.443287 )
1.11120795
  WF centre and spread   12  ( -0.005758, -0.006695, 10.376721 )
1.78793669
  Sum of centres and spreads (  5.514743, -9.554670,118.030444 )
36.63704243

I know that 1-3 WF are from px,py,pz orbitals of X atom and the same for
10-12 WF.
And 4-9 WF are for 5d and 6s orbitals in a Re atom. But how to know wich
one correspond to what orbital, (I mean, dxy, dz2, dx2-y2 ...)

Or am i totally lost?

Thanks for your time. Best regards.
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