[DFTB-Plus-User] QUAZINANO2015 parameters

Gabriele Penazzi penazzi at uni-bremen.de
Tue May 24 09:07:20 CEST 2016

Hi Julien,

they are not available because as far as I know the skf tables are not
publicly distributed, but probably they are included in the commercial
ADF software. In general it is not a bad idea to ask about parameters to
the authors, you can hardly get better information than directly from
the source.


On 05/24/2016 08:47 AM, Julien Idé wrote:
> Dear DFTB+ community,
> I am currently doing some simulations on glasses.
> Up to now I have use DFTB+ to calculate the band structure of SiO2 using
> the pbc-0-3 parameterization.
> Now I would like to work on glasses with a more complex composition.
> I have found the QUASINANO2015 paper:
> http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00702?src=recsys&journalCode=jctcce
> in which they have derived a new set of parameters for all the atoms I need.
> Is anybody knows where I could find the skf files associated with this
> papers?
> They are not available on the DFTB website
> Julien
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

Dr. Gabriele Penazzi
BCCMS - University of Bremen

phone: +49 (0) 421 218 62337
mobile: +49 (0) 151 19650383

More information about the DFTB-Plus-User mailing list