[WIP] Support parsing phonon results in the `.castep` file - Githubissues

aplowman / castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.

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[WIP] Support parsing phonon results in the `.castep` file #3

Open aplowman opened 2 years ago

aplowman commented 2 years ago

Working to resolve #2.

This might be a useful resource: https://www.tcm.phy.cam.ac.uk/castep/Phonons_Guide/Castep_Phononsch2.html

aplowman commented 2 years ago

Support parsing:

[x] species
[x] unit cell
[x] lattice parameters
[x] coordinates of elements
[x] point group
[ ] which modes are raman active (and at which frequencies)
[ ] which modes are IR active (and at which frequencies)
[ ] Optical and DC permittivity
[ ] optical and static polarisability
[ ] born effective charge for all elements