[Phonopy-users] Spectral function along high symmetry path
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From: Alex K. <ake...@gm...> - 2023-03-09 14:34:37
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Dear Prof. Togo, I am attempting to calculate the spectral function using phono3py along the high symmetry path. I am interested to produce something like Figure 1 of this article https://dx.doi.org/10.1088/1361-648X/ac7b01 I wanted to ask if this feature is implemented in the current version of phono3py. I tested something like phono3py --fc3 --fc2 --dim="2 2 3" --dim-fc2="3 3 5" --band="0 0 0 1/2 0 0" --mesh 7 7 11 -c POSCAR --nac --q-direction="1 0 0" --gp=0 --spf but the band options do not make a difference. Thanks a lot for your time. Best Alex |