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

[Christoph Wolf]

Hi everyone,

I guess there are not too many souls out there with this problem! I was
unfortunately not particularly successful in interpreting the formatted spn
file (despite the fact of finding numbers really close to + and -1 there on
occasion) but since it is Sunday I was hoping someone smarter than me might
give the mailing list a look and see my mail. My question, in short, is if
there is a way to relate the    <0n|H|0n>  matrix elements from the output
with the respective spin state in spinor projections?

Any stimulating thought is very welcome!

Have a nice Sunday everyone!

Chris

On Thu, Feb 1, 2018 at 3:55 PM, Christoph Wolf <wolf.christoph at qns.science>
wrote:

> 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
>
>


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