[QE-users] bands.x run questions

Hong Tang tanghong992 at gmail.com
Tue Nov 2 17:46:30 CET 2021


Dear QE masters,

I have questions about the tag "lsigma(i)" in the bands.x run. Please help.
My question is : my previous calculations are noncollinear+soc, which use
spinor wavefunctions. Then I use bands.x to generate bandstructure data.
However, in the previous runs, I used constrained_magnetization='total
direction'  and other keywords to keep all the magnetization of ions along
the y axis,  not z axis.  Then if I want to get the major or minor spin
states for each band and each k point, which one I should use: "
lsigma(2)=.true."   or  " lsigma(3)=.true." ?
Please let me know what is the actual spin quantization direction in my
case here, since I kept all magnetization along y.

Best,
Hong
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