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: http://www.quantum-espresso.org/user_guide/node64.html#SECTION000137030000000000000 Giovanni -- **** 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 http://www.nanomat.unina.it -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110504/75ed12dd/attachment.htm
