[Wannier] The meaning of wannier_hr.dat

[Hassan Tahini]

Dear All,



We are having a problem interpreting the output of wannier_hr.dat. This
file is supposed to contain the on-site energies and hopping elements from
one orbital on one site to another.

We have a perovskite system (space group R-3c) with octahedral tilting and
we are interested in the eg bands, we define our projections as:



num_wann =   4

num_bands = 144

begin projections

Mn:l=2,mr=1,4

end projections



Part of the wannier90.up_hr.dat looks like this:


    0    0    0    1    1   11.382484    0.000000

    0    0    0    2    1   -0.435842    0.000000

    0    0    0    3    1    0.017151    0.000000

    0    0    0    4    1    0.170537    0.000000

    0    0    0    1    2   -0.435842    0.000000

    0    0    0    2    2   11.966686    0.000000

    0    0    0    3    2   -0.067861    0.000000

    0    0    0    4    2   -0.613858    0.000000



We are finding it difficult to interpret the above. Can we say for instance
that there is “hopping” between the dz2 orbital on atom one to a dx2-y2 on
the same atom (=-0.435 eV)? Or can we say that the hopping between dz2 on
atom 1 to dx2-y2 on atom 2 is 0.17 eV? Shouldn't the hopping between
orthogonal orbitals be equal to zero? Should we use different projection
settings?


Your help is highly appreciated.



Hassan



p.s. The band structure obtained with wannier90 looks just like the one we
obtain from ab-initio calculations.

-- 

*Dr Hassan A. Tahini*
*PhD, DIC*
*Physical Sciences and Engineering,*
*Computational Physics & Materials Science Group,*
*KAUST*
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