Hi, Mn and Pd are quite interesting metals. You can find a magnetic moment on Pd atoms depending on its local environment and slightly larger lattice parameters. This has a sense as you used GGA (PBE) base pseudopotentials which tend to give larger lattice parameter inducing magnetism for Pd atoms, at least. You can carry out calculations with LDA-based PsPs. Try also usin the same lattice parameters as in the paper you cited.
Hope this helps. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Tue, 12/2/08, Salvador Meza Aguilar <smeza at uas.uasnet.mx> wrote: > From: Salvador Meza Aguilar <smeza at uas.uasnet.mx> > Subject: [Pw_forum] MnPd Bulk > To: pw_forum at pwscf.org, "DEMANGEAT Claude" <demangea at > fresnel.u-strasbg.fr>, "Bernard M'Passi Mabiala" <mpassi_b at yahoo.com> > Date: Tuesday, December 2, 2008, 9:17 PM > I'm investigating the magnetic properties of MnPd > ordered alloys > on Co(001) and Co(111) fcc, using PWscf version 3.2 > > I have some questions about the obtained results. > > I try to find the values reported in the following paper: > Journal of Alloys and Compounds 415, 31-37 (2006), in the > table IV, > the values for magnetic moments for Mn and Pd atoms in each > magnetic configuration. I found dead magnetic moments for > each > magnetic configuration. I have several results with MnPd on > Co substrate; with > non zero magnetic moments for Mn and Pd atoms. > > Which is the problem? I attach the input files. > > > -- > ----------------------------------------------------------------- > Dr. Salvador MEZA AGUILAR > Escuela de Ciencias Fisico-Matematicas > Universidad Autonoma de Sinaloa > Av. de las Americas y Blvd. Universitarios > Ciudad Universitaria > 80010 Culiacan Sinaloa > Mexico > Tel./Fax +52 6677 15 64 12 ext 114 > Tel./Fax +52 6677 16 11 54 ext 114 > e-mail: smeza at uas.uasnet.mx > ----------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
