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Asking about spin dependent optical properties

Posted: Fri Aug 16, 2024 3:18 pm
by moumita.kar@northwestern.edu
Hello!

Is it possible to calculate the spin-dependent optical properties using LOPTICS=TRUE?

Thank you so much in advance.

Best,
Moumita

Re: Asking about spin dependent optical properties

Posted: Fri Aug 16, 2024 5:41 pm
by ferenc_karsai
I'm not entirely sure what you mean.
An optical calculation using ISPIN=2 works and you will get the following:
1) One (non-split) output for the density-density and current-current delectric function (imaginary and real) in the OUTCAR and vasprun.xml files.
2) Conductivity in the vasprun.xml file for each spin channel.

I hope this helps you.