[Pw_forum] Total magnetization and projwfc.x in non-collinear calculations

[simone marocchi]

Dear QE users,
                      sorry for these two silly questions (maybe already
answered). I lost myself in the QE forum for several hours so I decided to
ask it anyway.

1) In a non-collinear calculation, is the "Total magnetization" of the cell
that is written in each step as a vector "x_magnetization y_magnetization
z_magnetization" in [Bohr magnetons]  due only to the total spin momentum
Total mag = 2*S or also to the total angular momentum Total mag = 2*S + L ?

2) In the case of a rare-earth ion, does someone know how to link easily
the LDOS projected on the f orbitals for different j (total angular
momentum) with the equivalent obtained for the collinear case, expressed in
terms of the m-components for each l (up and down in the polarized case) ?
For my system the non-collinear magnetization of the ion is essentially on
the z-direction due to a strong magnetic anisotropy .

I am using projwfc.x for the projections.

Thanks for any answer !

--

Simone Marocchi

S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 *0592055585*;  Skype: jacobi84
URL: http://www.nano.cnr.it
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