<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false">Dear all,</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I have done a vc-relax on the (Fe,Cr)B supercell system. The starting magnetizations were:<br><div><div dir="ltr" data-setdir="false"> <span>constrained_magnetization = "none"</span></div><div dir="ltr" data-setdir="false"><span> <span>nspin = 2</span></span></div><div> starting_magnetization(1) = 0.00000e+00</div><div> starting_magnetization(2) = 2.00000e-01</div><div> starting_magnetization(3) = 0.00000e+00</div></div><div dir="ltr" data-setdir="false"><br></div>for;</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div><div>Cr 51.99610 Cr.UPF</div><div>Fe 55.84500 Fe.UPF</div><div>B 10.81100 B.UPF</div></div><div><br></div><div><br></div><div dir="ltr" data-setdir="false">The final converged results showed different values for the total magnetization and absolute magnetization:<br><br><div><div> total magnetization = 78.26 Bohr mag/cell</div><div> absolute magnetization = 90.63 Bohr mag/cell</div></div><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I wanted to know whether this difference is fine, as in one of the FAQs, it was written these two values will be the same for ferromagnetic material.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Please help me in this regard.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Best regards</div><div dir="ltr" data-setdir="false">Akhil Nair</div><div dir="ltr" data-setdir="false">Research scholar</div><div dir="ltr" data-setdir="false">HBNI, INDIA</div><br></div></div></body></html>