<div dir="ltr"><div><div><div><div><div><div>Hello Jinsen,<br><br></div>I am working on this problem (in a different system) and, while I have not been successful getting these to converge yet, I think that you need to modify your system in the following way:</div><div><br></div>- remove the angle2(2) constraint<br></div>- change the constrained_magnetization to ''atomic direction"<br><br></div>It is my understanding that this will give your system a starting_magnetization (in your case, -1.0) but will only constrain the mag to a spin direction, not magnitude. In short, I think your file is over-constraining the system and nothing is relaxing. <br><br></div>Please let me know if this helps, or if I am in error, as I am trying to get some problems resolved myself and cannot seem to get passed them.<br><br></div>Cheers<br><br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div>Jeff Mullen, PhD<br><div>North Carolina State University</div></div></div></div></div>
<br><div class="gmail_quote">On Tue, Nov 21, 2017 at 2:09 AM, Jinsen Han <span dir="ltr"><<a href="mailto:hanjinsen12@nudt.edu.cn" target="_blank">hanjinsen12@nudt.edu.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">Dear All,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> </span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">I want to calculate the magnetization along z-axis in a Chromium droped graphene system. There are two elements in the system: Cr and C. Here attatched the spin related part of input file:</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">==============================<wbr>===</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> &system</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> ibrav=12,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> celldm(1)=27.886706758, celldm(2)=1.0, celldm(3)=1.5</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> celldm(4)=0.5,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> nat=156,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> nbnd=800,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> ntyp=2,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> ecutwfc=50.0, ecutrho=450.0</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> occupations='smearing', smearing='methfessel-paxton', degauss=0.01</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> noncolin = .true.</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> angle1(2)= 0,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> angle2(2)= 0,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> starting_magnetization(2)=-1.<wbr>0,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> constrained_magnetization='<wbr>atomic'</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> nosym= .true.</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> london=.true.</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> /</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> &electrons</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> conv_thr = 1.0d-6</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> mixing_beta = 0.1</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> /</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US">ATOMIC_SPECIES</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> C 12.0 C.pbe-van_bm.UPF</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span style="font-size:12pt" lang="EN-US"> Cr 52.0 Cr.pbe-sp-van.UPF</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">==============================<wbr>===</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">However, the output file (attached blow) shows that not only the magnetic moment of Chromium was constrained, but that of Carbon was also constrained. And the magnetization of Chromium has the x-y component besides z component.</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">Which parameter shoud I change or add in the input file? Would you please give me any suggestion?</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">==============================<wbr>===============</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> atom number 2 relative position : 0.0838 0.0483 0.0043</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> charge : 1.700856</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> magnetization : -0.000007 -0.000000 -0.074105</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> magnetization/charge: -0.000004 -0.000000 -0.043569</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> polar coord.: r, theta, phi [deg] : 0.074105 179.994790 -178.968975</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> constrained moment : 0.000000 0.000000 -20.000000</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">==============================<wbr>===============</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> atom number 38 relative position : 0.4168 0.2406 0.1135</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> charge : 11.552952</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> magnetization : -0.000634 0.000521 -0.077706</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> magnetization/charge: -0.000055 0.000045 -0.006726</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> polar coord.: r, theta, phi [deg] : 0.077710 179.394945 140.568470</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> constrained moment : 0.000000 0.000000 -1.000000</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">==============================<wbr>===============</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> </span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">Thank you!</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US"> </span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">Best regards,</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><span lang="EN-US">Jinsen Han</span></p><p class="m_1915945657389353964yiv2196508256MsoNormal" style="color:rgb(38,40,42);font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><br></p><span>--<br><div>Jinsen Han</div><div><br></div><div>Department of Physics, 4-409</div><div>College of Science</div><div>National University of Defense Technology</div><div>Changsha, 410073</div><div>P.R. China</div></span><br>______________________________<wbr>_________________<br>
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