[Pw_forum] RE : magnetic moment

BARRETEAU Cyrille cyrille.barreteau at cea.fr
Thu Oct 11 18:41:19 CEST 2012

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 Barreteau                                 phone :      +33 (0)1 69 08 29 51
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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
À : 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??


Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
Monastir, Tunisia

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