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Siesta 32x xthonyg 6k

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WebNov 7, 2024 · * SIESTA now defaults to mixing the Hamiltonian instead of the density matrix. To revert to density-matrix mixing, use "SCF.Mix DM". The option to mix after the initial scf step is now 'on' by default. * SIESTA now defaults to monitoring convergence for both the density matrix AND the Hamiltonian. To revert to only density

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