Handling Molecules about aiidalab-qe HOT 3 OPEN

@cpignedoli

from aiidalab-qe.

I would add a simple pre-check of the structure:

• if the structure has no cell add a std cell (e.g. +5A in each direction) treat it as a molecule and inform the user of the action taken pointing out how this can be overridden

• if the structure has a cell, with simple distance criteria guess whether it is PBC (111), (110), (011),... (000). If periodicity is not (111) preset accordingly the cell periodicity tabs inform the user of the presetting done and inform on how to override presetting in case needed

• If the system is treated as a molecule, preset k-points to 1 1 1 and block bandstructure calculations

• what about other plugins?

from aiidalab-qe.

Thanks, @cpignedoli , for the suggestions.

what about other plugins?

This pre-check is done in step 1 when the user confirms the structure, so it applies to all plugins.

if the structure has no cell add a std cell (e.g. +5A in each direction) treat it as a molecule and inform the user of the action taken pointing out how this can be overridden

One suggestion of the cell size: since in PW, we usually use MT correction for an isolated system, we need to add a cell that guaranteed the cell is twice as large as charge density (~the molecule's size).

from aiidalab-qe.