[DFTB-Plus-User] LDA or GGA-PBE for mio-0-1 trans3d znorg-0-1 for atomic spin constants ?

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Nov 17 09:23:40 CET 2009

Dear Terveisin, Markus

> I use mio-0-1 (http://www.dftb.org/parameters/download/mio/mio01/)
> and its extensions
> trans3d-0-1 (http://www.dftb.org/parameters/download/trans3d/trans3d01/)
> znorg-0-1 (http://www.dftb.org/parameters/download/znorg/znorg01/)
> Question:
> Which Atomic spin constants (appendix D in DFTB+ manual)
> should I use for different atom types?
> Is it LDA for H C N O
> and
> GGA-PBE for metals and S?
> What about Si ?

 The documentation of the SK-files should be the relevant place to look
for (see XML-docu at the end of every SK-file). You should use the
GGA-PBE values for all of them (mio and znorg were parametrized using
PBE for the electronics). Not sure which S you mean (neither of the sets
contains it), but quite probably, it is GGA-PBE as well.

 Best regards


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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