[ase-users] Coding a calculator which retrieves phonons

[Ask Hjorth Larsen]

Dear Toni,

2017-04-03 17:40 GMT+02:00 Toni Macia via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> 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?

You can implement anything you want as a method on the calculator.  It
just won't be standardized so it can be used transparently together
with other calculators - unless we normalize it some day.

I would probably implement a calc.read_phonons() function which the
user can call.  We are probably making a few changes to the way
phonons are handled in ASE, so we can make use of
ase.dft.band_structure.BandStructure object (which then should be
moved outside the 'dft' module).

Perhaps something like get_phonon_bandstructure() and get_phonon_dos()
are good names.

ASE's own phonon module is of course designed to calculate phonons,
and it would be desirable to bring the data into a similar
representation.  Then we can perhaps define a code-independent
representation of phonons some glorious day.

Best regards
Ask

>
> Thanks for the help
>
> Toni
>
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