protocols for aiida quantumespresso

[Eleni Chatzikyriakou]

Hello,

Are there any official instructions similar to

https://docs.siesta-project.org/projects/aiida-siesta/en/stable/utils/protocols_system.html

for setting up a new protocol for the calculation with the Wannier90BandsWorkChain?

I have been trying to change the pseudopotential. Any simple solutions for that is also appreciated.

Regards,

Eleni 

[Junfeng Qiao]

Hi Eleni,

For Wannier90BandsWorkChain, there is a `get_builder_from_protocol` method which will return a builder based on some predefined protocols:

https://github.com/aiidateam/aiida-wannier90-workflows/blob/8476014f9d22bfd3e556ece2ae3710415de7a250/aiida_wannier90_workflows/workflows/bands.py#L161-L172

However, currently the aiida-wannier90 and aiida-wannier90-workflows plugins are undergoing migrations to aiida 2.0, and there are still some upstream pull requests need to be merged into aiida-qe and QE itself, so we haven't released any stable version yet. 

If you are using the old versions and it is working in your setup, to change pseudopotential, you can use the `get_builder_from_protocol` method and directly change the pseudo potential in the returned builder. However, bear in mind that the number of Wannier functions depends on the pseudopotentials you are using (e.g., whether it includes semicore states, etc.), so if you want to user a different set of pseudos, better check carefully each parameters (num_wann, num_bands, exclude_bands, projections, ...) in the builder to make sure you reach good quality Wannier functions.

Best,

Junfeng

[Eleni Chatzikyriakou]

Hello  Junfeng,

And thank you for the reply.

Maybe it's something very obvious that I was missing, but for the Wannier90BandsWorkChain, I couldn't find how to get access to the pseudopotential from the fp workchain calls. 

In the end, I just run the parts separately to get the results I wanted (projectability and band differences for the scdm).

Regards,

Eleni