The CP2K project : input section OPTIMIZE_BAND

Section OPTIMIZE_BAND

Index of all sections. This section is located at __ROOT__%MOTION%BAND%OPTIMIZE_BAND.

Specify the optimization method for the band. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

OPT_TYPE
OPT_TYPE (MD|DIIS)
Specifies the type optimizer used for the band
This optional keyword expects a keyword. Default value: DIIS
valid keywords:
  • MD: Molecular Dynamics based Optimizer
  • DIIS: Coupled Steepest Descent / DIIS
OPTIMIZE_END_POINTS
Performs also an optimization of the end points of the band.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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