mikibonacci / aiidalab-qe-vibroscopy

MIT License
1 stars 1 forks source link

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

Closed mikibonacci closed 1 month ago

mikibonacci commented 9 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);