<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">From PW/Doc/INPUT_PW.txt : </div><div class="">"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."</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">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.</div><div class=""><br class=""></div><div class="">The starting_magnetization values for the two species must have opposite sign.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""></div><div class=""><br class=""></div><br class=""><div><blockquote type="cite" class=""><div class="">On 15 Sep 2015, at 09:54, Jaret Qi <<a href="mailto:jaretqi@yahoo.com" class="">jaretqi@yahoo.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div id="yui_3_16_0_1_1442303075828_2951" class="">Dear all,</div><div dir="ltr" id="yui_3_16_0_1_1442303075828_2950" class="">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?</div><div dir="ltr" id="yui_3_16_0_1_1442303075828_2950" class=""><br class=""></div><div dir="ltr" id="yui_3_16_0_1_1442303075828_2950" class="">Thank you!</div><div dir="ltr" id="yui_3_16_0_1_1442303075828_2950" class=""><br class=""></div><div dir="ltr" id="yui_3_16_0_1_1442303075828_2950" class="">Jaret</div></div></div>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""><div apple-content-edited="true" class="">
-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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