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<div>Hi Paolo,</div>
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<div>Thanks for the response, you're right I think it is tot_magnetization that causes the error. What do you mean by "disable the check"? As in during compilation?</div>
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<div>Thanks,</div>
<div>Miles</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size: 11pt;" color="#000000" data-ogsc=""><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Monday, February 27, 2023 1:51 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Cc:</b> Johnson, Miles R. <mjohnso7@caltech.edu><br>
<b>Subject:</b> Re: [QE-users] Bands calculation with lda+U and constrained magnetization</font>
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<div class="PlainText">"Constrained magnetization" is not the same as "nspin = 2": you are
<br>
fixing the size of the magnetization, not just its direction. Anyway: <br>
"not tested" does not necessarily mean "not working". You may try to <br>
disable the check and see what happens<br>
<br>
Paolo<br>
<br>
On 27/02/2023 02:02, Johnson, Miles R. wrote:<br>
> Hi All,<br>
> <br>
> I've seen this problem posted in a few places, and I'm sure it has been <br>
> answered but not in the places I've looked.<br>
> <br>
> lda+U computations only work with constrained magnetization (i.e. <br>
> nspin=2), but the bands.x executable throws an error "The bands code <br>
> with constrained magnetization has not been tested" when run with this. <br>
> I've tried this with QE7.0 and QE6.5, same error. Deleting all the <br>
> magnetization inputs in the pw.x bands calculation didn't seem to work. <br>
> Does anyone have a workaround for this?<br>
> <br>
> Thanks,<br>
> Miles Johnson<br>
> PhD Candidate in Applied Physics<br>
> California Institute of Technology<br>
> <br>
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