Query Regarding Phonon Dispersion

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Dear LAMMPS users,

I am trying to verify the phonon dispersion curves for a given particular atomic coordinates, But to run the code, I am not able to generate the “map.in” file for the given data set.Although I, tried using latgen to produce the desired map.in file, but I am unable because, in the Graphene coordinates we don’t use any lattice parameters.We simply carry out the simulation on a 2D- Graphene sheet. So please help to generate the map.in file, in order to run the programme successfully. I have attached the coordinates file.

Thank You in advance.

datafile.xyz (39.8 KB)

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Can you send me the script which generates this data?

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I need them to assess the arrangement of Graphene you are using. After that, I may help you generate the map file since I have been dealing with phonons since last couple of months.

Deep.