i read that the value of starting magnetization is used to brake the up/dw symmetry? in the charge density but when i fix all parameters and i change the values of starting magnetization the value of total magnetization and
the magnetic moment of each atom changes. U can't understand the relation between starting magnetization, total magnetization and the local magnetic moment there is any adea?? thinx ________________________________ De?: Guido Fratesi <fratesi at mater.unimib.it> ??: pw_forum at pwscf.org Envoy? le : Jeudi 11 octobre 2012 15h21 Objet?: Re: [Pw_forum] magnetic moment Dear Sakhroui, > Is there a way to get the magnetic moment > of each atom in the input cell?? Bearing in mind that partitioning charge among atoms is arbitrary, the code projwfc.x will do that job by projecting the charge on atomic wavefunctions. Then, mu=rho_up-rho_dw where rho is the charge on the atomic wavefunctions of each atom. Guido PS having a spell-checker installed could be a good idea ;-) -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/7f55b10f/attachment-0001.html
