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Dear author:
After calculating the phonon density of states, I get the dos.out file. Is it correct to get the phonon participation ratio with the dos.out file?
On this page: https://github.com/hityingph/Tutorial-on-atomic-simulations/blob/main/1.%20Phonon%20Participation%20Ratios/Phonon%20Participation%20Ratios.ipynb
It gives a way to calculate the PPR , but when i set
compute_dos 5 200 251.2 num_dos_points 2000
the formation of dos.out now seems to be different from this, the maximum angular frequency to be evenly divided into 2000 points for output , how can i do?
And here is my model.xyz:
576
Lattice="18.47879934 0.0 0.0 -9.23939967 16.00310966 0.0 0.0 0.0 20.16399956" Properties=species:S:1:pos:R:3:forces:R:3 virial="-0.18149392320481833 0.0 0.0 0.0 -0.18149392320481833 0.0 0.0 0.0 -5.378244723254102" energy=-4582.90425653 pbc="T T T"
Si 0.00000000 0.00000000 1.89437751 0.00000000 -0.00000000 0.00799721
Si 0.00000000 0.00000000 11.97637729 0.00000000 -0.00000000 0.00799721
Si -1.53989998 2.66718500 1.89437751 0.00000000 -0.00000000 0.00799721
...
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Dear author:
After calculating the phonon density of states, I get the dos.out file. Is it correct to get the phonon participation ratio with the dos.out file?
On this page:
https://github.com/hityingph/Tutorial-on-atomic-simulations/blob/main/1.%20Phonon%20Participation%20Ratios/Phonon%20Participation%20Ratios.ipynb
It gives a way to calculate the PPR , but when i set
compute_dos 5 200 251.2 num_dos_points 2000
the formation of dos.out now seems to be different from this, the maximum angular frequency to be evenly divided into 2000 points for output , how can i do?
And here is my model.xyz:
576
Lattice="18.47879934 0.0 0.0 -9.23939967 16.00310966 0.0 0.0 0.0 20.16399956" Properties=species:S:1:pos:R:3:forces:R:3 virial="-0.18149392320481833 0.0 0.0 0.0 -0.18149392320481833 0.0 0.0 0.0 -5.378244723254102" energy=-4582.90425653 pbc="T T T"
Si 0.00000000 0.00000000 1.89437751 0.00000000 -0.00000000 0.00799721
Si 0.00000000 0.00000000 11.97637729 0.00000000 -0.00000000 0.00799721
Si -1.53989998 2.66718500 1.89437751 0.00000000 -0.00000000 0.00799721
...
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