[QE-users] How to plot phonon band structure with LO-TO splitting

[Dr. K. C. Bhamu]

Dear QE users,

I have attempted to see the LO-TO splitting in polar material (AlAS: SG216).

My LO-TO splitting values are in the tune with what I have seen in various
tutorials.

# mode   [cm-1]    [THz]      IR
    1       0.00     0.0000     0.0000
    2       0.00     0.0000     0.0000
    3       0.00     0.0000     0.0000
    4    *352.99   10.5824*    5.3390
    5    *352.99   10.5824*    5.3390
    6    *392.54   11.7681*    5.3390

Without LO-TO splitting, the phonon band structure is here:
https://we.tl/t-eU2SfLYlMu  (from MP) where we can see that LO-TO at Gamma
point are degenerate. When we account for the non-analytic corrections, the
LO-TO branch at Gamma point should split (by ~1THz as above).

Could someone please guide me how to plot phonon band structure with the
LO-TO splitting?

I can plot the regular phonon band structure with q2r.x > matdyn.x but
could not find a way to plot with the above corrections.



Regards

K.C. Bhamu
CSIR-NCL, Pune
India
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