Siesta

Mixing weight for Hamiltonian

Asked by Callum Hamilton-Emery

In Siesta 4.1b4, the mixing method defaults to the Hamiltonian instead of the density matrix. The mixing weight of the latter can be specified with the DM.MixingWeight flag. Does an equivalent exist for specifying the weight of H mixing, or is this not necessary?

EDIT: Just read that the DM.MixingWeight flag is also used if SCF.Mix is set to H.

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Callum Hamilton-Emery (cghe) said : 		#1

See question edit.

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Nick Papior (nickpapior) said : 		#2

Exactly, and also we have made the name more generic:

SCF.Mixer.Weight 0.25

which defaults to DM.MixingWeight if not supplied.