[DFTB-Plus-User] Na parameter file

[Goldman, Nir]

Hi All,

I would like to run some simulations of solid sodium metal.  However, when I use the parameter file from matsci-0-2, the output from the code states that there are zero electrons in the system.  The Na-Na.skf states that it was fit to liquid sodium data, not sodium ion data, so the output doesn’t make sense to me.   Does anyone know what the issue may be?  Attached is my dftb_in.hsd file.

Thanks,

Nir

--
Nir Goldman
Chemical Sciences Division, PLS
Lawrence Livermore National Laboratory
P.O. Box 808, L-282
Livermore, CA 94551-0808
Phone: (925) 422-3994
Fax: (925) 424-3281
https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n
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