MD_ELEC_EIGENVALUE_TOL (.param)
Keyword type
Real
Description
This keyword controls the tolerance for accepting convergence of a single eigenvalue in a DM/DIIS minimization during a molecular dynamics run.
The difference between maximum and minimum eigenvalues over MD_ELEC_CONVERGENCE_WIN iterations must be less than this value.
Default
By default this has the same value as ELEC_EIGENVALUE_TOL.
Example
MD_ELEC_EIGENVALUE_TOL : 0.000007 eV
See Also:
ELEC_EIGENVALUE_TOL
MD_ELEC_CONVERGENCE_WIN
CASTEP keyword glossary
CASTEP parameters keywords