ABINIT Discussion Forums

Hi there,

Just curious, is there any plan to implement the RMM-DIIS in ABINIT? This is faster than the current iterative CG method by avoiding doing many steps of orthogonalization between bands, and should be more suitable for molecule dynamic and ion relaxation when the eigenvalues from previous ion step almost do not change much.

best
Chen

RMM-DIIS is currently under development in Abinit. I presently don't know when it will be released.