Dear Pratyush Manocha, I believe the spin_component variable doesn't work with noncollinear calculations. You can however use the lsigma variable in bands.x input to get the spin components at each k-point for every band. Then, for instance, you can use this information to color the band plot according to spin values (like a fatbands plot).
Best Regards, Luiz Gustavo Silveira Assistant professor, Department of Physics - Federal University of Paraná Curitiba - Brazil Em Seg, Dezembro 19, 2022 7:22 pm, Manocha, Pratyush escreveu: > Dear All, > > > I am using QE-7.1 and want to plot the spin-orbit coupled bands for > Silicon and later on, GaN. I ran a few simulations for Silicon (with a > fully relativistic pseudopotential obtained from PSLibrary 1.0.0) by > turning on the "lspinorb" and "noncolin" keywords and specifying a > non-zero "starting_magnetization" in the "&system" namecard. The > simulation runs smoothly, however, when I try to extract the bands for > just spin-down electrons using "spin_component=2" in the input file given > to the bands.x code, it returns the following error: Error in routine > punch_bands (1): incorrect spin_component???. > > I went through the archive and also tried simulating with various > different keyword combinations using "nspin" and "lspinorb", and I found > that "lspinorb" requires non-colinear spin vectors whereas "nspin=2" > requires colinear spins, therefore, they would not work simultaneously. > As a result, I can not use the "spin_component" keyword in the bands.x > input file to extract the spin separated bands. So my question is: if I > am using "lspinorb=.true." and "noncolin=.true.", is there a way to > extract the spin-up and spin-down conduction and valence bands > separately? > > Any help would be appreciated. > > > Regards, > Pratyush Manocha > Graduate Student | M.S. Electrical & Computer Engineering > School of Electrical and Computer Engineering > Georgia Institute of Technology > [cid:f2b1f8a4-9ef8-4579-9715-844bf6b1658b] > > _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
