OPTIMIZE_BAND

Section can be repeated.

Specify the optimization method for the band [Edit on GitHub]

Subsections

• DIIS
• MD

Keywords

• OPTIMIZE_END_POINTS

• OPT_TYPE

Keyword descriptions

OPTIMIZE_END_POINTS: logical = F

Lone keyword: T

Performs also an optimization of the end points of the band. [Edit on GitHub]

OPT_TYPE: enum = DIIS

Usage: OPT_TYPE (MD|DIIS)

Valid values:

• MD Molecular dynamics-based optimizer

• DIIS Coupled steepest descent / direct inversion in the iterative subspace

Specifies the type optimizer used for the band [Edit on GitHub]