[DFTB-Plus-User] about collinear spin / RelaxTotalSpin in v1.3

[Zhengping Jiang]

Dear all,

I need some helps regarding the collinear spin calculations.

(1)    In the latest version, if I set RelaxTotalSpin=Yes, does the code find the best spin configurations to minimize the total energy? In this case, regardless of the initial configuration, the converged results should be the same?

(2)    In DFTB+ v1.2, the spin-up and spin-down could have different Fermi-levels, I am not sure what this means physically?

(3)    For DFTB+U, what is the best way to determine the UJ parameter? E.g. in one example file, UJ = (U+W)/4. In another file, the value is different.

The DFTB+ MPI seems still in version 1.2. The RelaxTotalSpin option is not available yet.

Any helps are appreciated!

Best,
Zhengping
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