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 <[email protected]> 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 > _______________________________________________ > 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
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