I guess you are trying to simulate AF/FM magnetic structure of FeRh. You should not worry about the fact that Fe magnetic moment is not an integer since this is a crystal and not an atom. However I am not sure that you do not have a problem since in the AF structure Rh atom should not bear any magnetic moment (see PRB 46, 14 198 (1992)).
You should provide your input file to check if you have defined your system correctly. cyrille ============================================================ Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay cellphone: +33 (0)6 47 53 66 52 IRAMIS, SPCSI, Bat. 462 fax : +33 (0)1 69 08 84 46 91191 Gif sur Yvette Cedex email: cyrille.barreteau at cea.fr<mailto:cyrille.barreteau at cea.fr> FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~ Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ============================================================== ________________________________ De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Sakhrawi Taoufek [tsakhrawi at yahoo.com] Date d'envoi : jeudi 11 octobre 2012 11:24 ? : PWSCF Forum Objet : [Pw_forum] magnetic moment Dear all, I try to do a calculation of antiferromagnetic FeRh, by changing different parameters (point_k, smearing, ECUT ...), i can find the expected value of the total magnetic moment wich is not the case for the magnetic moment of each atom. Is there a way to get the magnetic moment of each atom in the input cell?? thinks ------------------------------------------------------------------------------------------------------------------- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia ------------------------------------------------------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/3fc14273/attachment.html
