[Wien] Wien2Wannier with spin-orbit coupling

Kyohn Ahn kyohn1004 at gmail.com
Tue Jul 30 10:38:06 CEST 2013


Dear WIEN2k users,

Can I ask you some questions about Wien2Wannier calculation with spin-orbit
coupling (SO)?

I have checked the examples in /w2w_install_dir/templates/, then I found
that
the Wannier function plots for "spin-polarized case (testcase2)" and
"spin-polarized with SO case (testcase3)" are quite different.

There are two questions I have:

1. The meaning of SO in Wannier function plots:
The SO effects are not essential to SrVO3 in examples.
However, the two plots (testcase2 and testcase3) look very different.
So I wonder how SO effects make the differences.

2. The meaning of up/down in spin-polarized with SO case:
The data of spin-up and down should be mixed during w2w calculations,
but the xsf files are written respectively for up and down.

So I think that in spin-polarized with SO case (testcase3), for example
SrVO3_1.xsfup.gz is for real-part and SrVO3_1.xsfdn.gz is for imaginary
part ...
Is this true?

Thank you for reading this mail.
Any response in this regard will be very helpful for me.

With best regards

Kyohn
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