MixingScheme
MixingScheme
Section SCF::Mixing
Type integer
Default broyden
The scheme used to produce, at each iteration in the self-consistent cycle
that attempts to solve the Kohn-Sham equations, the input density from the value
of the input and output densities of previous iterations.
Options:
- linear:
Simple linear mixing.
- broyden:
Broyden scheme [C. G Broyden, Math. Comp. 19, 577 (1965);
D. D. Johnson, Phys. Rev. B 38, 12807 (1988)].
The scheme is slightly adapted, see the comments in the code.
For complex functions (e.g. Sternheimer with EMEta > 0), we use the generalization
with a complex dot product.
- diis:
Direct inversion in the iterative subspace (diis)
scheme [P. Pulay, Chem. Phys. Lett., 73, 393
(1980)] as described in [G. Kresse, and J. Hurthmueller,
Phys. Rev. B 54, 11169 (1996)].
- bowler_gillan:
The Guaranteed-reduction modification of the Pulay scheme by
Bowler and Gillan [D. R. Bowler and M. J. Gillan,
Chem. Phys. Lett. 325, 473 (2000)].