Dear Eesha, I think you should try starting_magnetization = 1 for breaking the symmetry. See the pw.x manual, it states that "Note that if you start from zero initial magnetization, you will invariably end up in a nonmagnetic (zero magnetization) state."
Em qua., 5 de out. de 2022 às 11:34, Eesha Sanjay Andharia < esand...@uark.edu> escreveu: > 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 > -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: marcelo.fal...@usp.br Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
_______________________________________________ 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
