[ase-users] Coding a calculator which retrieves phonons

Toni Macia tonimacia at gmail.com
Mon Apr 3 17:40:11 CEST 2017


Dear all,

I'm using ASE as an interface with GULP. I've been writing the code
(together with another colleague) for the calculator and the output reader,
which I want to merge on gitlab at some point, once I've cleaned it.

I'm however trying to add a new functionality to the GULP output reader,
which is to read the phonons from an output file. However, as far as I know
the atoms object doesn't contain any variable in which to store this
information.

Which should be the appropiate way on implementing this?

Thanks for the help

Toni
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