<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_1454631188920_5078">Dear QE users,<br></div><div id="yui_3_16_0_1_1454631188920_5518" dir="ltr">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 id="yui_3_16_0_1_1454631188920_5615" dir="ltr">Any help?</div><div id="yui_3_16_0_1_1454631188920_5630" dir="ltr">part of the input:</div><div id="yui_3_16_0_1_1454631188920_5713" dir="ltr"> /<br> &system<br> ibrav=0<br> celldm(1)=7.540006694<br> nat=55<br> ntyp=7<br> ecutwfc = 30 ,<br> ecutrho=300<br> occupations='smearing'<br> degauss=0.02<br> nspin=2<br> starting_magnetization(3) = 1 <br> lda_plus_u = .true.<br> Hubbard_U(3)= 2<br> Hubbard_J0(3)=0.7<br> /<br> &electrons<br> mixing_beta=0.3,<br> electron_maxstep=500<br>/<br>ATOMIC_SPECIES<br> Sr 87.62 Sr.pbe-nsp-van.UPF<br> La 138.90547 La.pbe-nsp-van.UPF<br> Mn 54.938050 Mn.pbe-sp-van.UPF<br> O 15.999400 O.pbe-n-rrkjus_psl.0.1.UPF<br> Ti 47.867 Ti.pbe-sp-van_ak.UPF<br> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF<br> Zr 91.224 Zr.pbe-nsp-van.UPF<br><br></div><div id="yui_3_16_0_1_1454631188920_5715" dir="ltr">--------------------------------------------------------------------------------------<br></div><div id="yui_3_16_0_1_1454631188920_5631" dir="ltr">Thank you in advance!<br></div><div id="yui_3_16_0_1_1454631188920_5632" dir="ltr">-Jaret</div><div id="yui_3_16_0_1_1454631188920_5634" dir="ltr">ASU<br> </div><div id="yui_3_16_0_1_1454631188920_5604" dir="ltr"><font id="yui_3_16_0_1_1454631188920_5538" color="#000000"><a href="" id="yui_3_16_0_1_1454631188920_5168" name="starting_magnetization"></a></font><a href="" id="yui_3_16_0_1_1454631188920_5168" name="starting_magnetization"></a></div></div></body></html>