The values of these moments are absolutely negligible and, I guess, go to zero if you would converge the SCF iterations with tighter criteria. Some reading about magnetism: http://www.irm.umn.edu/hg2m/hg2m_b/hg2m_b.html
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peeyush Kumar Kamlesh <peeyush.physik....@gmail.com> Sent: Tuesday, July 14, 2020 2:18 PM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] How to start ferromagnetic calculation Hello Xavier Rocquefelte Sir, I am getting the following details in .scf file. :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00002 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00002 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00001 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00005 Since I am getting non-zero moments. So, should I consider it as ferromagnetic material? On Mon, Jul 13, 2020 at 1:22 PM Peeyush kumar kamlesh <peeyush.physik....@gmail.com> wrote: Hello wien2k users, I am working on half-Heusler compounds. I have a few questions: 1. Which command should I use to know that my material is para, dia or ferromagnetic material? 2. Can I run ferromagnetic properties using the AFM program? Thanks and Regards _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
