Dear Professor Luiz, I apologize for my delayed response; I had exams to appear for.
Thank you for informing me about the "lsigma" keyword. While it doesn't solve my problem of segregating spin-up bands from spin-down ones, it gives me the expectation values of the total angular momentum along the x, y, and z axes, right? I tried extracting the data for GaAs, and I noticed from the results that often, the expectation values are values other than 0.5, 0, and -0.5; does this mean that, at these points, the band has a mix of both spin-up and spin-down electrons? Another question I had is: when you say that I can color the bands according to the spin values like a fatband plot, do you mean that each band would individually be coloured from "colour a" to "colour b" based on the spin values at the different k points along the chosen "k-path?" Thank you very much for helping me with this! Regards, Pratyush Manocha Graduate Student | M.S. Electrical & Computer Engineering School of Electrical and Computer Engineering Georgia Institute of Technology ________________________________ From: Luiz Gustavo Davanse da Silveira <lgsilve...@fisica.ufpr.br> Sent: Thursday, February 16, 2023 14:03 To: Manocha, Pratyush <pmano...@gatech.edu> Cc: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction 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] > >
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