[Pw_forum] A-type AFM of LaMnO3

[Giovanni Cantele]

From PW/Doc/INPUT_PW.txt : 
"If you want to start from an antiferromagnetic state, you may need to define two different atomic species corresponding to sublattices of the same atomic type."


So, you need to build a supercell, where two atomic species, Mn1 and Mn2, corresponding to the SAME pseudo potential are present. Of course ntyp increases by 1.

The starting_magnetization values for the two species must have opposite sign.

Giovanni



> On 15 Sep 2015, at 09:54, Jaret Qi <jaretqi at yahoo.com> wrote:
> 
> Dear all,
> For an A-type AFM of LaMnO3, Mn atoms are found to be responsible for the magnetization. Which in turn means Mn atoms will take -1 and +1 magnetization, but the one unit cell of LaMnO3 has one Mn atom. So how one could run the A-type AFM of an odd number of LaMnO3 cells?
> 
> Thank you!
> 
> Jaret
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-- 

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: 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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