GuessMagnetDensity

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GuessMagnetDensity

Section SCF::LCAO
Type integer
Default ferromagnetic

The guess density for the SCF cycle is just the sum of all the atomic densities. When performing spin-polarized or non-collinear-spin calculations this option sets the guess magnetization density.

For anti-ferromagnetic configurations, the user_defined option should be used.

Note that if the paramagnetic option is used, the final ground state will also be paramagnetic, but the same is not true for the other options.

Options:


Source information

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