Hi, I am trying to learn spin-resolved DOS and Bands calculation using 2D CrI3 as an example. It is doing the calculations without any error. However, the spin up and spin down channel are exactly the same qualitatively and quantitatively.
Here is my scf input file: &control calculation = 'scf' prefix = 'fe' outdir = './outdir' pseudo_dir = './' / &system ibrav=0, nat=8, ntyp=2, ecutwfc=100 ecutrho=320 occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01 nspin = 2 starting_magnetization(1)=0.0 / &electrons conv_thr=1e-8 scf_must_converge=.false. / CELL_PARAMETERS (angstrom) 7.001419316 0.008830943 -0.000517448 -3.493061776 6.067846109 -0.000447671 -0.002172744 -0.003419026 31.372097072 ATOMIC_SPECIES Cr 51.9961 Cr.UPF I 126.90447 I.UPF ATOMIC_POSITIONS (crystal) I 0.2503542938 0.1094566008 0.1850260516 I 0.5261901000 0.7497609988 0.1849459020 I 0.8913838788 0.4729791991 0.1847777272 Cr 0.5563226003 0.4436877025 0.2346298016 Cr 0.2209720599 0.7790545724 0.2346176233 I 0.5268533739 0.1085878367 0.2844905983 I 0.2503489736 0.4739490250 0.2843122327 I 0.8905796834 0.7495190629 0.2842432735 K_POINTS (automatic) 8 8 1 0 0 0 Do I need to provide starting magnetization for both the atoms? Will that have any effect? Or is there some other input flag that I need to use? Please help. Best, Eesha
_______________________________________________ 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