[DFTB-Plus-User] Spin polarization parameters for matsci (Al) / workflow for spin constant calculation

[Jablonka Kevin Maik]

Dear DFTB+ users,


I wonder if anyone already calculated the spin coupling constants for the matsci dataset, especially Al -- or if anyone has a workflow for the the pertubation of the occupation numbers of the KS-orbitals in place.


Many thanks.


All the best,

Kevin
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