[Pw_forum] Magnetization

Giovanni Cantele giovanni.cantele at spin.cnr.it
Wed May 4 15:37:43 CEST 2011

On May 4, 2011, at 3:32 PM, Padmaja Patnaik wrote:

> Dear All
> In the scf calculations the output file gives the total and absolute magnetization. As per my knowledge magnetization is defined as the total magnetic moment of the cell divided  by the volume of the cell. When I look into the code I couldn't see this formula for calculating magnetization. What I observe is the rho_up - rho_down is the magnetization. Then this should be treated as magnetic moment of the cell not the magnetization. I shall be thankful if anybody can please explain this.
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

I think this has been explained several times in the forum. Indeed, a FAQ has been added to the online Quantum-ESPRESSO guide:




**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it

Giovanni Cantele, PhD
CNR-SPIN and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910 - Fax:   +39 081 676346
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110504/75ed12dd/attachment.html>

More information about the users mailing list