BS_EIGENVALUE_TOL (.param)

Keyword type

Real

Description

This keyword controls the tolerance for accepting convergence of a single eigenvalue or band during a band structure calculation.

The difference between maximum and minimum eigenvalue for every band over ELEC_CONVERGENCE_WIN iterations must be less than this value.

Default

1×10^-6 eV.

Example

BS_EIGENVALUE_TOL = 1.0e-5 Ha

See Also:

ELEC_CONVERGENCE_WIN
BS_MAX_ITER
CASTEP keyword glossary
CASTEP parameters keywords