ELEC_EIGENVALUE_TOL (.param)

Keyword type

Real

Description

This keyword controls the tolerance for accepting convergence of a single eigenvalue during density mixing minimization.

The difference between maximum and minimum eigenvalues over ELEC_CONVERGENCE_WIN iterations must be less than this value.

Default

The default value is the lower of 1x10^-6 eV and ELEC_ENERGY_TOL*NATOMS/NBANDS, where NATOMS is the total number of atoms in the unit cell.

Example

ELEC_EIGENVALUE_TOL : 0.000007 eV

See Also:

ELEC_CONVERGENCE_WIN
ELEC_ENERGY_TOL
CASTEP keyword glossary
CASTEP parameters keywords