<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1454651774415_4432" dir="ltr"><span id="yui_3_16_0_1_1454651774415_4433">Well, this only noticed when I introduced a vacuum. Maybe the reason was I run nspin=2 with calculation='scf'. I will try it with </span>calculation='relax'. </div><div id="yui_3_16_0_1_1454651774415_4432" dir="ltr"><br></div><div id="yui_3_16_0_1_1454651774415_4432" dir="ltr">Thank you Stefano.</div><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Thursday, February 4, 2016 9:50 PM, Stefano de Gironcoli <degironc@sissa.it> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv5779281062"><div><div>Starting_magnetization defines the initial magnetic configuration of your calculation but does not constrain the nature of the scf solution. Apparently your system likes more to be AFM <br clear="none"><br clear="none">stefano <div>(sent from my phone)</div></div><div class="yiv5779281062yqt2337049403" id="yiv5779281062yqt29077"><div><br clear="none">On 05 Feb 2016, at 01:23, Jaret Qi <<a rel="nofollow" shape="rect" ymailto="mailto:jaretqi@yahoo.com" target="_blank" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> wrote:<br clear="none"><br clear="none"></div><blockquote type="cite"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div id="yiv5779281062yui_3_16_0_1_1454631188920_5078">Dear QE users,<br clear="none"></div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5518">I run a ferromagnetic input where I used starting_magnetization(i)=1. But when I get the magnetization for all i type atoms, one of the atoms give a negative magnetic moment which means I got an antiferromagnetic system. This is totally confusing since I run the system as a ferromagnetic not antiferromagnetic.</div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5615">Any help?</div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5630">part of the input:</div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5713"> /<br clear="none"> &system<br clear="none"> ibrav=0<br clear="none"> celldm(1)=7.540006694<br clear="none"> nat=55<br clear="none"> ntyp=7<br clear="none"> ecutwfc = 30 ,<br clear="none"> ecutrho=300<br clear="none"> occupations='smearing'<br clear="none"> degauss=0.02<br clear="none"> nspin=2<br clear="none"> starting_magnetization(3) = 1 <br clear="none"> lda_plus_u = .true.<br clear="none"> Hubbard_U(3)= 2<br clear="none"> Hubbard_J0(3)=0.7<br clear="none"> /<br clear="none"> &electrons<br clear="none"> mixing_beta=0.3,<br clear="none"> electron_maxstep=500<br clear="none">/<br clear="none">ATOMIC_SPECIES<br clear="none"> Sr 87.62 Sr.pbe-nsp-van.UPF<br clear="none"> La 138.90547 La.pbe-nsp-van.UPF<br clear="none"> Mn 54.938050 Mn.pbe-sp-van.UPF<br clear="none"> O 15.999400 O.pbe-n-rrkjus_psl.0.1.UPF<br clear="none"> Ti 47.867 Ti.pbe-sp-van_ak.UPF<br clear="none"> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF<br clear="none"> Zr 91.224 Zr.pbe-nsp-van.UPF<br clear="none"><br clear="none"></div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5715">--------------------------------------------------------------------------------------<br clear="none"></div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5631">Thank you in advance!<br clear="none"></div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5632">-Jaret</div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5634">ASU<br clear="none"> </div><div dir="ltr" id="yiv5779281062yui_3_16_0_1_1454631188920_5604"><font id="yiv5779281062yui_3_16_0_1_1454631188920_5538" color="#000000"><a rel="nofollow" shape="rect" id="yiv5779281062yui_3_16_0_1_1454631188920_5168" name="starting_magnetization" href=""></a></font><a rel="nofollow" shape="rect" id="yiv5779281062yui_3_16_0_1_1454631188920_5168" name="starting_magnetization" href=""></a></div></div></div></blockquote></div><blockquote type="cite"><div><span>_______________________________________________</span><br clear="none"><span>Pw_forum mailing list</span><br clear="none"><span><a rel="nofollow" shape="rect" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></span><br clear="none"><span><a rel="nofollow" shape="rect" target="_blank" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></span></div></blockquote></div></div><br><br></div> </div> </div> </div></div></body></html>