MAGRES_MAX_CG_STEPS (.param)
Keyword type
Integer
Description
This keyword controls the maximum number of conjugate gradient steps taken for each electronic band in the electronic minimizer during an NMR calculation of first-order perturbed wavefunctions.
NMR in CASTEP is part of the separately licensed module NMR CASTEP. NMR calculations can only be performed if you have purchased this module.
Apart from the initial steepest descent step, no further steepest descent steps are performed during a calculation of first-order perturbed wavefunctions.
Default
250
Example
MAGRES_MAX_CG_STEPS : 300