[Pw_forum] Magnetization

Giovanni Cantele giovanni.cantele at spin.cnr.it
Tue Jun 30 14:53:38 CEST 2015

Look through the documentation/tutorials that turn out to be quite helpful to understand basic features of the code.

An example of magnetic calculation is in PW/examples/example01 (see the spin-polarized calculation for nickel).

Also, retrieved for example from http://media.quantum-espresso.org/santa_barbara_2009_07/ <http://media.quantum-espresso.org/santa_barbara_2009_07/> :

http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_lsda.pdf <http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_lsda.pdf>

As you will see, you must use the variables nspin and starting_magnetization to drive the system out of the local, spin-unpolarised minimum.
If your system is magnetic, the output file will show you final values of the total and/or absolute magnetisation different from zero.


> On 30 Jun 2015, at 14:42, fadwa fad <fadwa.me18 at gmail.com> wrote:
> Hi All,
> I used  system that is not magnetic and I added some dopants to render it magnetic. My question is How can I know that the system become magnetic or not with pwscf? and which type of magnetization is it ? 
> Any help will be highly appreciated.
> Kind Regards
> Fadwa 
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Giovanni Cantele, PhD
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

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

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