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Linear mixing

In some cases, Broyden mixing is too aggressive. In this case, you can switch to linear mixing with a line

linear_mixing a1 a2 a3

which mixes the potentials according to the formula:

equation172

equation176

That way, the higher wavenumbers are mixed stronger, while the tricky small G components are mixed less.

Defaults: linear_mixing 0 0.6 0.05

To switch linear mixing on, a1 has to be >0. This switches off Broyden mixing. a1=0.2 seems to be a good value to start with.



Andrew Canning
Wed May 13 15:17:45 PDT 1998