<div dir="ltr"><div>Please provide the input files for the supercell and the 2-atom unit cell.<br></div><div><br></div><div>My guess is that by building your supercell you may not have follow the same symmetry for 2-atom unit cell, if so then you will compensate differente the total magnetic moment to a different value. QE seems to assign the same pseudo potential for atoms in their simmetric position, if I'm not wrong. So you may have a longer calculation by using supercell, but it should "assign" equivalently each atom. Unfortunately I have not come across the QE code yet, but for my experience, it looks something like this, possibly.<br><br></div><div>Best Regards.<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 7 August 2017 at 12:13, Raji Abdulrafiu <span dir="ltr"><<a href="mailto:tunderaji@gmail.com" target="_blank">tunderaji@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_quote"><br>Dear Colleagues,<br><div dir="ltr"><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">Kindly help me to clarify the following: I was dealing with a system which in its ground pristine state should have a magnetic moment of zero. When I performed both scf and relax calculations of a simple 2-atom unit cell of the system, the total/absolute magnetic moments was indeed zero. However, on performing supercell scf/relax calculations (consisting of 128 atoms) for the same system, with the same pseudopotentials, while keeping all the calculation parameters used for 2-atom unit cell constant for the supercell (except for the k-points), the total (absolute) magnetization) are now ~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be zero, as obtained for the 2-atom cell. Could you please help to clarify this, perhaps, I am missing something?<br><br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">Thank you very much for your kind attention.<br><br></div><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">AT Raji.<span class="m_2372665371871791120HOEnZb"><font color="#888888"><br><br><div style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99);display:inline" class="gmail_default">*please note that I sent the same request earlier but got no response up till now.</div><span class="HOEnZb"><font color="#888888"><br clear="all"></font></span></font></span></div><span class="HOEnZb"><font color="#888888"><span class="m_2372665371871791120HOEnZb"><font color="#888888"><br>-- <br><div class="m_2372665371871791120m_-2645904239568870738gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">
<p><span style="background-color:rgb(255,255,255)"><span style="color:rgb(153,0,0)"><font face="arial narrow, sans-serif">---------<br></font></span></span></p><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Abdulrafiu Tunde RAJI<br>School of Interdisciplinary Research and Graduate Studies (SIRCGS), <br>University of South Africa (UNISA),<br></font></b></div><div><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Mucklenuek,<br></font></b></div><div dir="ltr"><div><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Pretoria 0003,<br>South Africa.<br></font><font face="times new roman, serif">------------<br><br></font></b></div></div></div></div></div></div></div></div></div>
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</font></span></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div class="m_2372665371871791120gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">
<p><span style="background-color:rgb(255,255,255)"><span style="color:rgb(153,0,0)"><font face="arial narrow, sans-serif">---------<br></font></span></span></p><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Abdulrafiu Tunde RAJI, <i>PhD (Physics)</i><br>School of Interdisciplinary Research and Graduate Studies (SIRCGS), <br>University of South Africa (UNISA),<br></font></b></div><div><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Mucklenuek,<br></font></b></div><div dir="ltr"><div><b><font style="background-color:rgb(255,255,255)" face="trebuchet ms, sans-serif" color="#38761d">Pretoria 0003,<br>South Africa.<br>Tel: +27-12-429-4201</font><br><font face="times new roman, serif">------------<br><br></font></b></div></div></div></div></div></div></div></div></div>
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