Dear All, Any help with this would be greatly appreciated. Thanks in advance!
Regards, Pratyush Manocha Graduate Student | M.S. Electrical & Computer Engineering School of Electrical and Computer Engineering Georgia Institute of Technology ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Manocha, Pratyush <pmano...@gatech.edu> Sent: Monday, December 19, 2022 17:22 To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction 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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