[Pw_forum] A-type AFM of LaMnO3
giovanni.cantele at spin.cnr.it
Tue Sep 15 10:04:40 CEST 2015
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.
> 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!
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> Pw_forum at pwscf.org
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
Web page: http://people.na.infn.it/~cantele
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