[DFTB-Plus-User] Query on the use of DFTB+ for solid state calculations

[Bhuvaneswari Ramaganesan]

Greetings,

This is Bhuvaneswari R, Ph. D student at JNCASR, India. I am currently
using DFTB+ to optimize a molecule (hexachlorobenzene) so that I can create
a molecular crystal out of it. In order to optimize the molecule, I used
the default dispersion parameters of DFTD3 and Slater Koster files (3ob)
from DFTB. The error in lattice constants after optimization is greater
than 2 %.

Am I using the right Slater-Koster files? Is there any modified file for
solid-state calculations? To achieve accurate optimization (within error
bar limit), how can the dispersion parameters be tuned? Can you please help
in choosing the right parameters? Thank you.

Regards,
Bhuvaneswari R
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