[Wannier] Fwd: Extracting tight binding Parameters

[Christopher Pashartis]

Hello,

I'm new to using wannier90 and I am trying to extract tight binding
parameters for use in my code. Unfortunately, I cannot seem to reproduce
the correct tight binding result that I get from my DFT code (not QE). If
someone can verify, point me to a proper example, or correct me it would be
greatly appreciated.

I've reduced my Hamiltonian to nearest neighbour interactions only,
therefore, since I am using a zinc blende structure these are the
corresponding matrix elements I am interested in:

    0    0    0    1    1   -4.324417   -0.000000
    0    0    0    2    1    0.000002   -0.000000
    0    0    0    3    1   -0.000000    0.000000
    0    0    0    4    1   -0.000001    0.000000
    0    0    0    5    1   -1.472555    0.000000
    0    0    0    6    1   -1.157538    0.000000
    0    0    0    7    1    1.157536   -0.000000
    0    0    0    8    1    1.157537   -0.000000
    0    0    0    1    2    0.000002    0.000000
    0    0    0    2    2    2.843276   -0.000000
    0    0    0    3    2    0.000000   -0.000000
    0    0    0    4    2    0.000000    0.000000
    0    0    0    5    2    1.067338    0.000000
    0    0    0    6    2    0.180666    0.000000
    0    0    0    7    2   -1.181808   -0.000000
    0    0    0    8    2   -1.181808   -0.000000
    0    0    0    1    3   -0.000000   -0.000000
    0    0    0    2    3    0.000000    0.000000
    0    0    0    3    3    2.843276   -0.000000
    0    0    0    4    3    0.000000   -0.000000
    0    0    0    5    3   -1.067337   -0.000000
    0    0    0    6    3   -1.181809   -0.000000
    0    0    0    7    3    0.180665    0.000000
    0    0    0    8    3    1.181808    0.000000
    0    0    0    1    4   -0.000001   -0.000000
    0    0    0    2    4    0.000000   -0.000000
    0    0    0    3    4    0.000000    0.000000
    0    0    0    4    4    2.843276   -0.000000
    0    0    0    5    4   -1.067337   -0.000000
    0    0    0    6    4   -1.181809   -0.000000
    0    0    0    7    4    1.181808    0.000000
    0    0    0    8    4    0.180665    0.000000
    0    0    0    1    5   -1.472555   -0.000000
    0    0    0    2    5    1.067338   -0.000000
    0    0    0    3    5   -1.067337    0.000000
    0    0    0    4    5   -1.067337    0.000000
    0    0    0    5    5   -8.772213    0.000000
    0    0    0    6    5   -0.000003    0.000000
    0    0    0    7    5   -0.000003   -0.000000
    0    0    0    8    5   -0.000003   -0.000000
    0    0    0    1    6   -1.157538   -0.000000
    0    0    0    2    6    0.180666   -0.000000
    0    0    0    3    6   -1.181809    0.000000
    0    0    0    4    6   -1.181809    0.000000
    0    0    0    5    6   -0.000003   -0.000000
    0    0    0    6    6    0.872588    0.000000
    0    0    0    7    6    0.000000    0.000000
    0    0    0    8    6    0.000000   -0.000000
    0    0    0    1    7    1.157536    0.000000
    0    0    0    2    7   -1.181808    0.000000
    0    0    0    3    7    0.180665   -0.000000
    0    0    0    4    7    1.181808   -0.000000
    0    0    0    5    7   -0.000003    0.000000
    0    0    0    6    7    0.000000   -0.000000
    0    0    0    7    7    0.872588    0.000000
    0    0    0    8    7   -0.000000    0.000000
    0    0    0    1    8    1.157537    0.000000
    0    0    0    2    8   -1.181808    0.000000
    0    0    0    3    8    1.181808   -0.000000
    0    0    0    4    8    0.180665   -0.000000
    0    0    0    5    8   -0.000003    0.000000
    0    0    0    6    8    0.000000    0.000000
    0    0    0    7    8   -0.000000   -0.000000
    0    0    0    8    8    0.872588    0.000000

>From my interpretation, the corresponding LCAO parameters would be:
E_sa E_sc E_pa E_pc ssSigma sapcSigma scpaSigma ppSigma ppPi
-8.77210 -4.32453 0.87263 2.84323 -1.47257 1.06736 1.15752 0.18067 1.1818

Where c corresponds to the cation (in this case it should be the 1-4
functions) and a is the anion (5-8 functions).

With regards to my parameters above, does Wannier90 already build in
symmetry operations? For example at (2,8) vs (3,8) these should be the same
value (+ or - not both) unless I'm misinterpreting what this file truly
presents, so which should it be?

Any help would be greatly appreciated!

Christopher Pashartis
Masters Candidate
McMaster University
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