[Wien] About spin-resolved optical analysis

[Rubel, Oleg]

Dear Evren,

If this is a spin-polarized calculation without SOC, the two spin channels are independent, and the corresponding optical matrix elements should be written into separate files for the two spin channels. It is somewhat cumbersome, but I would try the following workaround. Check which spin-dependent files are used by optic and feed only one spin channel at a time as both up and down spins, including the corresponding eigenvalues, to obtain the spin-resolved properties, assuming that this is what you want.

With SOC, the situation becomes more complicated. I do not think this functionality is part of the official WIEN2k release yet, but Peter was very kind to modify the code so that the up-up and down-down optical matrix elements are written into the corresponding files. However, the up-down and down-up matrix elements are still missing.

Best regards,
Oleg

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Subject: [Wien] About spin-resolved optical analysis

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Dear Wien2k users,

How is spin-resolved optical analysis performed on half-metallic materials?

The results obtained after performing spin-up and spin-down steps individually in optical properties are spin-averaged optical coefficients.

I would be grateful if you could help me with this.

Sincerely,

Evren G. Özdemir