[Wannier] on-site energies with spinors - what is the ordering

[Christoph Wolf]

Dear all,

I am calculating the 5d states of V sitting at (0,0,0) with spinors (10
bands); the results are the following 10 bands and on-site matrix elements:

 Final State
  WF centre and spread    1  (  0.000000,  0.000000, -0.000000 )
 0.68743398
  WF centre and spread    2  (  0.000000, -0.000000, -0.000000 )
 0.69816595
  WF centre and spread    3  (  0.000000, -0.000000, -0.000000 )
 0.86161948
  WF centre and spread    4  ( -0.000000,  0.000000, -0.000000 )
 0.81006341
  WF centre and spread    5  (  0.000000,  0.000000, -0.000000 )
 0.86161948
  WF centre and spread    6  (  0.000000, -0.000000,  0.000000 )
 0.81006341
  WF centre and spread    7  (  0.000000, -0.000000, -0.000000 )
 0.68743497
  WF centre and spread    8  ( -0.000000,  0.000000, -0.000000 )
 0.69816710
  WF centre and spread    9  (  0.000000, -0.000000,  0.000000 )
 0.86161506
  WF centre and spread   10  ( -0.000000,  0.000000, -0.000000 )
 0.81006359

 On-site Hamiltonian matrix elements
     n        <0n|H|0n> (eV)
   -------------------------
     1         9.825754
     2         9.453870
     3         7.903239
     4         7.274889
     5         7.903239
     6         7.274889
     7         9.825724
     8         9.453821
     9         7.903173

I was wondering how to relate n to the spin case. I don't think that these
are particularly ordered. The projection block was simply V:d (which should
lead to dz2, dxz, dyz, dx2-y2, dxy), naturally I am now curious how those
split in the case of SOC but the interpretation is more tricky than
expected ;)

Without SOC the output reads

 Final State
  WF centre and spread    1  ( -0.000000,  0.000000, -0.000000 )
 0.89324953
  WF centre and spread    2  ( -0.000000,  0.000000, -0.000000 )
 0.73308504
  WF centre and spread    3  (  0.000000,  0.000000,  0.000000 )
 0.73308504
  WF centre and spread    4  ( -0.000000, -0.000000,  0.000000 )
 0.89325372
  WF centre and spread    5  (  0.000000,  0.000000,  0.000000 )
 0.73308272

     1        13.945808
     2        12.157878
     3        12.157878
     4        13.945832
     5        12.157879


Any comment is appreciated, I was unable to find this in the mailing list!

Best,
Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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