<div dir="ltr"><p style="color:rgb(0,0,0)">Dear QE community,</p><p style="color:rgb(0,0,0)">I would greatly appreciate your advice on this. Basically, I am trying to perform a band structure calculation for a unit cell that contains an unpaired electron and is therefore paramagnetic. Could you please suggest the proper way to handle this setup?</p><p style="color:rgb(0,0,0)">Thank you for your guidance.</p><p style="color:rgb(0,0,0)">Best regards,</p></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sun, Aug 31, 2025 at 5:03 PM Rameswar Bhattacharjee <<a href="mailto:rb1820@georgetown.edu">rb1820@georgetown.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">Dear Dr Paulatto,<div>Thank you very much for your response. Actually, the error I am getting is as below'</div><div><br></div><div>---------------------------------------------------------</div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine bands (1):<br> The bands code with constrained magnetization has not been tested<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<div>--------------------------------------------------------</div><div><br></div><div>And I was wrong earlier, the error also appears even if I do not use spin_component. I think this error shows as I have "<span style="color:rgb(0,0,0);font-family:monospace">total_</span><span style="color:rgb(0,0,0);font-family:monospace">magnetization=1</span>" in my scf input. Now, my system has -2 charge and the spin multiplicity is 2. When I used starting_magnetization instead of total_magnetization, all the calculations were fine but I did not get the right magnetic moment as I expected. </div><div><br></div><div>Basically, I did an scf, nscf, bands and then used a post procession calculation using bands.x to generate the ".dat" file for the band structure. The first three job competed successfully and the error appears only in the last post procession calculation for which the input is below:</div><div><br></div><div>---------------</div><div><p style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span style="font-variant-ligatures:no-common-ligatures">&BANDS</span></p>
<p style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>prefix = 'crystal_from_cif',</span></p>
<p style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>outdir='./scratch'</span></p>
<p style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span style="font-variant-ligatures:no-common-ligatures"><span> </span>filband = 'bands.dat'</span></p>
<p style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(242,242,242);background-color:rgba(0,0,0,0.85)"><span style="font-variant-ligatures:no-common-ligatures">/</span></p>
</div><div>---------------</div><div><br></div><div>I am also attaching the other inputs for you to take a quick look. Please note that the coordinates are not complete in the inputs</div><div><br></div><div>I am also curious to know about your comment above "It depends on what you want to achieve." Could you please elaborate this a bit more?</div><div><br></div><div>Your advice would be highly appreciated. </div><div><br></div><div>Thanks</div><div>Rameswar</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Aug 31, 2025 at 3:54 PM Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr" target="_blank">lorenzo.paulatto@cnrs.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><u></u>
<div style="padding-bottom:1px">
<p><br>
</p>
<blockquote type="cite">
<div dir="ltr">
<div>
<ul style="color:rgb(0,0,0)">
<li>
<p>Should I use the<span> </span><code>spin_component</code><span> </span>keyword to
specify up-spin or down-spin bands, or is it recommended
to simply run<span> </span><code>bands.x</code><span> </span>without
this keyword?</p>
</li>
</ul>
</div>
</div>
</blockquote>
<p>It depends on what you want to achieve. <br>
</p>
<blockquote type="cite">
<div dir="ltr">
<div>
<ul style="color:rgb(0,0,0)">
<li>
<p>I tried using<span> </span><code>spin_component=1</code><span> </span>and<span> </span><code>2</code>,
but I encountered errors in both cases. On the other
hand, when I ran<span> </span><code>bands.x</code><span> </span>without
the<span> </span><code>spin_component</code><span> </span>keyword,
the job completed normally.</p>
</li>
</ul>
</div>
</div>
</blockquote>
Which error?<br>
<blockquote type="cite">
<div dir="ltr">
<div>
<p style="color:rgb(0,0,0)">Could you please advise on the
correct way to handle this situation? Any guidance or
clarification would be greatly appreciated.</p>
</div>
</div>
</blockquote>
<p>The correct way is to provide the full input and output of the
calculation that is giving you trouble. And, more in general, if
you think that a specific output is wrong, you should explain why
you think so.</p>
<p>kind regards<br>
</p>
<blockquote type="cite">
<div dir="ltr">
<div>
<p style="color:rgb(0,0,0)">Thank you in advance for your
help.</p>
<p style="color:rgb(0,0,0)">Best regards,<br>
Rameswar Bhattacharjee</p>
</div>
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>Rameswar Bhattacharjee</div>
<div>
<div>Georgetown University</div>
<div>Washington, DC 20057</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________________________________________
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</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" target="_blank">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</div>
<u></u><u></u>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>Rameswar Bhattacharjee</div><div><div>Georgetown University</div><div>Washington, DC 20057</div></div></div></div></div>
</blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>Rameswar Bhattacharjee</div>Assistant Research Professor<div><div>Department of Chemistry</div><div>Georgetown University</div><div>Washington, DC 20057</div></div></div></div>