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

[Bálint Aradi]

Dear Kevin,

please note, that the spin coupling constants are usually independent
from the parameterisation sets, as they are calculated from ab initio
DFT atom calculations.

For Al, if I do the calculation, I obtain with ZORA relativisitcs (a
non-relativistic calculation will hardly change anything):

-0.0182 -0.0138 -0.0138
-0.0138 -0.0140 -0.0140
-0.0138 -0.0140 -0.0140

Note, I've set all d* and *d values to the same as corresponding p* and
*p values, as the d-orbital is unoccupied in the free atom, and the
calculation of spin-coupling constants for unoccupied states is somewhat
shaky.

We plan to polish up and make all the parameterization tools public in
the first half of next year, so that everybody can generate those
parameters (and also SK-files) at demand. At the moment, they are
heavily undocumented and not as robust as I would wish.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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