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

Type: logical
Default: F
Lone keyword: T

Description: If both end points of the band are also optimized alongside the rest of replica. This may be set to .TRUE. if both end points have already been optimized with the same FORCE_EVAL, in which case the force on both end points will be reset to 0 on each step. Please note that both end points will always be included in NUMBER_OF_REPLICA and get NPROC_REP processors allocated each for calculation in the same way as the rest of replica, regardless of this setting.

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OPT_TYPE

Type: enum
Default: DIIS
Usage: OPT_TYPE (MD|DIIS)

Description: Specifies the type optimizer used for the band

Valid values:

MD Molecular dynamics-based optimizer
DIIS Coupled steepest descent / direct inversion in the iterative subspace

Mentions: ⭐Troubleshooting

[Edit on GitHub]