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SMTG-Bham / sumo

Heavyweight plotting tools for ab initio calculations
https://smtg-bham.github.io/sumo/
MIT License
204 stars 80 forks source link

ability to colour bands based on eigendisplacements in `phonon-bandplot` #86

Open badw opened 5 years ago

badw commented 5 years ago

'twould be nice to have the ability to incorporate the --project function into sumo-phonon-bandplot to see which atom types contribute to which modes.

Having had a brief discussion with A.J.J it seems that there is the eigvec_to_eigdispl function under pymatgen.io.phonopy which converts the 'eigenvectors' to 'eigendisplacements' and would give the information needed for this. I have been successful in getting the eigdispl but my skillz are lacking when it comes to actually projecting this onto the dispersion-curves...

...If that changes I will let you know!

cheers!

utf commented 2 years ago

@badw I know you have a code that can do this. Any interest in combining it into sumo?