  Since in periodic systems, a given element may be present in different
spatial arrangements displaying vastly different physical and chemical
properties, an elemental basis set that is independent of physical properties
of materials may lead to significant simulation inaccuracies. To avoid such a
lack of material specificity within a given basis set, we present a
material-specific Gaussian basis optimization scheme for solids, which
simultaneously minimizes the total energy of the system and optimizes the band
energies when compared to the reference plane wave calculation while taking
care of the overlap matrix condition number. To assess this basis set
optimization scheme, we compare the quality of the Gaussian basis sets
generated for diamond, graphite, and silicon via our method against the
existing basis sets. The optimization scheme of this work has also been tested
on the existing Gaussian basis sets for periodic systems such as MoS$_2$ and
NiO yielding improved results.
