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Dear Mahsa,
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<div class="">Try to set noncolin = .true.</div>
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<div class="">Best,</div>
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<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" class="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
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<div class="">On 4 Mar 2021, at 9:25 PM, M.Golmoammadi <<a href="mailto:mahsa.arad1393@gmail.com" class="">mahsa.arad1393@gmail.com</a>> wrote:</div>
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<div class="">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 class="">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>
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<div class=""> starting_magnetization(1) = -1.0,<br class="">
starting_magnetization(2) = 1.0,<br class="">
ecutwfc = 30, <br class="">
noncolin = 2,<br class="">
angle1(1) = 55.3663,<br class="">
angle1(2) = -30.0,<br class="">
angle2(1) = 55.3663,<br class="">
angle2(2) = -30.0,<br class="">
lda_plus_u = .true. ,<br class="">
lda_plus_u_kind = 1<br class="">
Hubbard_U(1) = 4,<br class="">
Hubbard_U(2) = 4,<br class="">
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<div class="">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>
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<div class="">***********************************************</div>
<div class="">=------------------------------------------------------------------------------=<br class="">
-------------------------------------------------------<br class="">
<b class="">Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted.<br class="">
-------------------------------------------------------<br class="">
--------------------------------------------------------------------------<br class="">
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 class="">
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Process name: [[29871,1],1]<br class="">
Exit code: 2<br class="">
</b></div>
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<div class="">it is noteworthy that I changed #nstep from 100 to 200, but I didn't observe any changes again. </div>
<div class="">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>
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<div class="">best regards</div>
<div class="">Mahsa Golmohammadi</div>
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