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

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aplowman wants to merge 5 commits intodevfrom
phonon
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[WIP] Support parsing phonon results in the .castep file#3
aplowman wants to merge 5 commits intodevfrom
phonon

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@aplowman aplowman commented Nov 9, 2021

Working to resolve #2.

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

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aplowman commented Nov 15, 2021

Support parsing:

  • species
  • unit cell
  • lattice parameters
  • coordinates of elements
  • 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

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