[QE-users] How to separate the spin-up and spin-down electronic band structure?

Zhibin GAO zhibingao2 at gmail.com
Fri Feb 7 14:21:31 CET 2020


Dear all,

I want to calculate the band structure with the SOC effect. However, after
setting three variables:
noncolin=.true.
lspinorb=.true.
starting_magnetization(1)=1.0   ! 1.0 is just an example and a non-zero
number is to break the time-reversal symmetry.

But I always get:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         1
     from punch_bands : error #         1
     incorrect spin_component
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Could someone give me a suggestion? Thanks for your kind help!

Best wishes,
Zhibin Gao
Department of Physics
National University of Singapore
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200207/d8bb35e3/attachment.html>


More information about the users mailing list