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/MagnCorr.pdf 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. GIOVANNI > On 30 Jun 2015, at 14:42, fadwa fad <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN 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: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
