Hi,
I was wondering if other Codes than quantum espresso can be used in aiida-vibroscopy (I’m interested in the phonons).
I think, after looking at the source code, that the answer is no; in that case I was wondering, if I want to integrate other Codes, would it be better to add it to vibroscopy directly or would you suggest just writing directly a phonon workchain in the Code plugin?
(specifically I’m working on the aiida-mlip plugin to use mlips for calculations and I would like to have a phonons workchain but I’m not sure if it makes sense that I rewrite a whole workchain in the plugin when there is already vibroscopy)
Hi Federica,
Currently the workflow supports only QE. There is a work-in-progress branch on the aiida-common-workflows repository to support also other quantum engines.
If your goal is just to use a ML potential, you could in principle even just use aiida-phonopy or Phonopy itself. You don’t really need the complex machinery for the quantum engines (eg efficient restart etc). Nevertheless, you will need the non analytical correction if you treat insulators (ie born effective charges and dielectric tensors).