<div dir="ltr"><div>Sorry for the typo: I meant a "collinear". And the cell consist of two same atoms.</div><div><br></div><div>Regards,</div><div>Sitangshu<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Nov 10, 2019 at 5:22 AM Sitangshu Bhattacharya <<a href="mailto:sitangshu@iiita.ac.in">sitangshu@iiita.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear QEusers,</div><div><br></div><div>Recently, I came across the force theorem concept (Phys. Rev. B 90, 205409 (2014)) to determine the magnetic anisotropy energy (MAE) in magnetic metals. After a basic understanding of the physics and workflow for magnetic metals, I tried to execute the same for magnetic insulators (with a gap). I am bit confused here as the workflow process is not mentioned clearly anywhere (after googling tons of links in user-list) for magnetic insulators.</div><div> <br></div><div>So, here the problem is: I have constructed a reduced dimensional crystal with incomplete p orbitals. The cell has two atoms. I am expecting a strong MAE as I have checked that the crystal is found to possess a strong SOC.</div><div>So the first step: I did a non-collinear and non-spin orbit computation using a scalar relativistic pseudo to figure out the spin polarized charge densities. Now here is the problem.<br></div><div>The input snippet, I used is:<br></div><div> &system<br> nspin = 2<br> tot_magnetization=3<br> occupations='smearing'<br> smearing='marzari-vanderbilt'<br> degauss=0.005<br></div><div> </div><div>The out snippet at the end is obtained as<br></div> total magnetization = 3.00 Bohr mag/cell<br><div> absolute magnetization = 3.01 Bohr mag/cell</div><div><br></div><div> Magnetic moment per site:<br> atom: 1 charge: 12.7978 magn: 0.6984 constr: 0.0000<br> atom: 2 charge: 12.7978 magn: 0.6984 constr: 0.0000<br></div><div><br></div><div>Is this the correct flow to get the charge density for magnetic insuators? Interestingly, <br></div><div>1) The good news is that the above calculation converges!</div><div>But,<br></div><div>2) The moments changes if I change tot_magnetization=1. <br></div><div>2) If I use starting_magnetization(1) = say 1, then at the end, the magnetization and moments are converged to zero with occupation=smearing. <br></div><div>4) If I use occupations=fixed, the charge densities are not properly calculated and produces error in the HOMO LUMO energy positions.<br></div><div><br></div><div>I am clueless to what is happening! I would be glad for any response!<br></div><div><br></div><div>With regards,</div><div>Sitangshu Bhattacharya</div><div>IIIT-Allahabad, India<br></div><br><div><font size="3">**********************************************</font></div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><font size="3">Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D<br></font></div><div><font size="3">Assistant Professor,</font></div><div><font size="3">Room No. 2221, CC-1,<br>Nanoscale Electro-Thermal Laboratory,<br>Department of Electronics and Communication Engineering,<br>Indian Institute of Information Technology-Allahabad<br></font></div><font size="3"><span>Uttar Pradesh 211 012</span><br>India<br>Telephone: 91-532-2922000 Extn.: 2131<br>Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a><br><br></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><font size="3">**********************************************</font></div><div><font size="3">Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D<br></font></div><div><font size="3">Assistant Professor,</font></div><div><font size="3">Room No. 2221, CC-1,<br>Nanoscale Electro-Thermal Laboratory,<br>Department of Electronics and Communication Engineering,<br>Indian Institute of Information Technology-Allahabad<br></font></div><font size="3"><span>Uttar Pradesh 211 012</span><br>India<br>Telephone: 91-532-2922000 Extn.: 2131<br>Web-page: <a href="http://profile.iiita.ac.in/sitangshu/" target="_blank">http://profile.iiita.ac.in/sitangshu/</a><br>Institute: <a href="http://www.iiita.ac.in/" target="_blank">http://www.iiita.ac.in/</a><br><br></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div>