[DFTB-Plus-User] spin polarized calculations

[toufik esssakhri]

Hello all,

I am performing spin polarized calculations for some magnetic systems. All my calculations relax to an unpolarized systems (NM) which is not consistent to DFT and experimental results.

Note that I am setting RelaxTotalSpin to yes in order to break spin symmetry and  I am using SpinPerAtom initialization.

Any idea?

Thank you

Best regards

Toufik

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