[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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