mikibonacci / aiidalab-qe-vibroscopy

MIT License
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Improvements on settings (2): supercell hints and estimation of the number of supercells to be computed #34

Open mikibonacci opened 7 months ago

mikibonacci commented 7 months ago

This can greatly improve user experience in the determination of the settings

1 - hint on the supercell dimensions (15-20-25 A or 100-300 atoms --- maybe connected to the protocol selected in basic settings); 2- related estimation of the number of simulations to be done, both in terms of displacements and of electric field (if dielectric is required);