[Pw_forum] Magnetic moment on each atom

Javad hashemifar jhashemifar at gmail.com
Thu Dec 7 11:24:26 CET 2006

I have not much experience with pwscf and I am at the first steps of
using it, but I think you can use projwfc.x to calculate the atomic
magnetic moments as well as partial density of states. After a normal
scf, you have to do a non-scf calculation and then dos.x should be
executed. Finally by executing projwfc.x, and looking at its output
you can find the number of up and down electrons of each atom (so
called "Lowdin" charges). By subtracting these values you will get the
atomic magnetic moments.
I hope this procedure is correct. If not, more expert users may correct it.

Best regards
Javad Hashemifar
permanent: Isfahan University of Technology, Iran
current: university of Duisburg-Essen, Germany

On 12/7/06, Jess Kondor <jess.kondor at gmail.com> wrote:
>  Hello, everyone
>   I am studying the magnetic systems.  The code (pwscf) prints absolute and
> total magnetization. Is there a way to get the magnetic moment of each atom
> in the unit cell?
>   Thanks,
>     JK

Seyed Javad  Hashemifar,    Ph.D.
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik, Universitat Duisburg-Essen
47048 Dusiburg, Germany
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran

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