[DFTB-Plus-User] Error with SiO2 high pressure simulations

[Goldman, Nir]

Hi All,

I am trying to use the pbc-0-3 parameter set to compute the shock Hugoniot of alpha-quartz.  When I set the max angular momentum for Si to “d” (as suggested in the Si-O.skf file), at somewhere between 40-50% compression I get an error message stating: “Failure in diagonalisation routine dsygv, non-positive definite overlap! Minor   1011 responsible.”  This issue is removed if I set the max angular momentum on Si to “p”.  Is there any kind of patching I can do in order to allow for stronger compressions while using d electrons for Si?

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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