Set default starting magnetization or move to basic settings

[edan-bainglass]

If we run a magnetic calculation with no starting magnetization on any atom, the calculation will never be magnetic. Therefore:

• Two options:
  • if possible (it should, I think we have default rules in aiida-qe, check with @mbercx) we can leave the setting in the advanced ones, and set some value for magnetic elements. Ideally, use the function from aiida-qe as we might want to change defaults in the future after the results of MC3D
  • If not possible, the magnetization selections should appear when "On" is selected for magnetization.
• Show a text message near "magnetization" in the basic settings, when it's set to On, saying "Starting values for the initial magnetization have been guessed and set in the advanced settings. Please check them, especially if you are looking for specific magnetic configurations (only a tentative ferromagnetic configuration will be searched)."

I put here @superstar54 because of https://github.com/orgs/aiidalab/projects/17/views/1?pane=issue&itemId=88117658

[edan-bainglass]

@mbercx to save me some time, could you point me in the right direction w.r.t the plugin? 🙏

[edan-bainglass]

Moving comment from related project issue:

At the moment, if I choose "Magnetism: ON", the starting magnetization in the advanced tab remains set to zero, and there is no info for the user that

The function to be used is here: https://github.com/aiidateam/aiida-quantumespresso/blob/bc0d8156f3f206b76e15f0f0c0742d8b579b4722/src/aiida_quantumespresso/workflows/protocols/utils.py#L116

MOREOVER: To check that it at least does not crash if you are using tags, i.e., multiple elements with different species. In this case, in addition to make it work (i.e. check it does not crash if you have Fe1 and Fe2), add a warning in a yellow box below the "Magnetism: ON" button (if tags are used), that says:

NOTE: you specified multiples atoms with different tags, so you probably want to consider an antiferromagnetic system. The default initial starting moments are however automatically set to the same value in the "Advanced settings" tab.
Please go to the "Advanced settings" tab and override the default values, specifying appropriate starting magnetization for each species (e.g. with different signs for an antiferromagnetic configuration).