Hi, I ran a gamma point phonon calculation for alpha-Ga2O3 and upon imposing crystal asr I get pure translations with zero frequencies for the acoustic modes, but when I run the phonon calculation on a grid (6x6x6) and interpolate it using q2r.x and matdyn.x in specific IBZ directions, I get negative frequencies at the Gamma point. I have used the same asr for matdyn too. I wanted to know, what might be going wrong with the interpolation or is there a problem with convergence in the q point grid? The magnitude of negative frequencies at the gamma point is less then 2THz.
Any help in this regard would be appreciated. Thank You, Ankit Sharma University at Buffalo
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