<div dir="auto">It was a spelling error in typing my message. as what you mentioned I set that, noncolin= true and I had that problem as I mentioned. <div dir="auto"><br><div dir="auto"> best, </div><div dir="auto">Mahsa </div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 4, 2021, 4:04 PM 박민규 <<a href="mailto:minkyupark@ulsan.ac.kr">minkyupark@ulsan.ac.kr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear Mahsa,
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<div>Try to set noncolin = .true.</div>
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<div>Best,</div>
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<div>==================================================</div>
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences, University of Ulsan,</div>
<div>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div><a href="mailto:minkyupark@ulsan.ac.kr" target="_blank" rel="noreferrer">minkyupark@ulsan.ac.kr</a></div>
<div>+82-52-259-1473</div>
<div>==================================================</div>
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<div>On 4 Mar 2021, at 9:25 PM, M.Golmoammadi <<a href="mailto:mahsa.arad1393@gmail.com" target="_blank" rel="noreferrer">mahsa.arad1393@gmail.com</a>> wrote:</div>
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<div dir="ltr">Hi
<div>I am trying to simulate a magnetic system which is based on ferrite with Quantum Espresso. As the first step, I tried to run ''vc-relax'' input file for monitoring the changes of cell_parameters after running ''relax calculation''. </div>
<div>As the fact that my structure is an antiferromagnetic structure, I tried to set spin down and spin up for that in ''pw.input'' file. I set necessary parameters which is needed for spin polarized calculation as you can see here:</div>
<div>**************************</div>
<div> starting_magnetization(1) = -1.0,<br>
starting_magnetization(2) = 1.0,<br>
ecutwfc = 30, <br>
noncolin = 2,<br>
angle1(1) = 55.3663,<br>
angle1(2) = -30.0,<br>
angle2(1) = 55.3663,<br>
angle2(2) = -30.0,<br>
lda_plus_u = .true. ,<br>
lda_plus_u_kind = 1<br>
Hubbard_U(1) = 4,<br>
Hubbard_U(2) = 4,<br>
</div>
<div>********************</div>
<div>but, unfortunately, after running the input file, I see this error and my structure didn't have any changes at all. I mean, did not apply any magnetization to this system and structure. I know that the ferrite based structures have high spin polarization
and I have to set that in my input file, But I don't know how to do this in my pw input file.</div>
<div>
<div>***********************************************</div>
<div>=------------------------------------------------------------------------------=<br>
-------------------------------------------------------<br>
<b>Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted.<br>
-------------------------------------------------------<br>
--------------------------------------------------------------------------<br>
mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was:<br>
<br>
Process name: [[29871,1],1]<br>
Exit code: 2<br>
</b></div>
<div><b>******************</b>*******</div>
</div>
<div>it is noteworthy that I changed #nstep from 100 to 200, but I didn't observe any changes again. </div>
<div>I would be really thankful, if you can help me to solve this problem or suggest a way for introducing high spin ferrite magnetization to a system which QE be able to solve and run that file.</div>
<div><br>
</div>
<div>best regards</div>
<div>Mahsa Golmohammadi</div>
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</blockquote>
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