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How to include the NAC effect in the Raman simulation #26

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zrqustc opened this issue Feb 10, 2025 · 0 comments
Open

How to include the NAC effect in the Raman simulation #26

zrqustc opened this issue Feb 10, 2025 · 0 comments

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@zrqustc
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zrqustc commented Feb 10, 2025

Dear Developer,

I am trying to use Phonopy-Spectroscopy to calculate the Raman spectra for some polar semiconductors.

However, I found the results with NAC are the same as the ones without NAC.

Any suggestions would be greatly appreciated.

Best,
Ruiqi

Below is the script I used. If I did something wrong, please let me know.

phonopy --dim='4 4 4' --readfc --hdf5 --fc-symmetry --mesh='1 1 1' --eigenvectors --nac -c CONTCAR
##irreps
phonopy --dim='4 4 4' --readfc --hdf5 --fc-symmetry --irreps='0 0 0' --nac -c CONTCAR

##phonon line widths
phono3py --dim="2 2 2" --dim_fc2="4 4 4" --fc2 --fc3 -v --br --thm --mesh="48 48 48" --write_gamma --nac --gp=0 -c CONTCAR

phonopy-raman -p --irreps-yaml irreps.yaml --linewidth-hdf5="kappa-m484848-g0.hdf5" --linewidth-temperature=300

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