[QE-users] Spin Polarized + Spin Orbit Coupling combined

Christoph Wolf wolf.christoph at qns.science
Sat Sep 1 19:05:50 CEST 2018


Your QE version is very old; most recent one is 6.3 and an update is always
recommended.

You should read the manual; it clearly states how to invoke spin-orbit and
polarization:

nspin = 4 :  spin-polarized calculation, noncollinear
             (magnetization in generic direction)
             DO NOT specify nspin
<https://www.quantum-espresso.org/Doc/INPUT_PW.html#nspin> in this
case;
             specify noncolin
<https://www.quantum-espresso.org/Doc/INPUT_PW.html#noncolin>=.TRUE.
instead



Hope that helps!

Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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