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<p class=""><tt class="">well yes this is the way you specify that the two atoms should be treated as different... (for instance because of different starting magnetizations in and anti-ferromagnetic configuration)</tt></p>
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<div class="">My original point was this.</div>
<div class="">For an antiferromagnetic configuration with non-symmorphic space group,</div>
<div class="">QE does not recognize part of symmetry operations.</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 23 May 2020, at 1:12 AM, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" class="">degironc@sissa.it</a>> wrote:</div>
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<p class=""><tt class="">well yes this is the way you specify that the two atoms should be treated as different... (for instance because of different starting magnetizations in and anti-ferromagnetic configuration)</tt></p>
<p class=""><tt class="">why would anyone define two atoms of the same species as different types otherwise ?</tt></p>
<p class=""><tt class="">stefano</tt><br class="">
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<div class="moz-cite-prefix">On 22/05/20 18:02, 박민규 wrote:<br class="">
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Dear all,
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<div class="">Sorry for the insufficient information.</div>
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<div class="">I performed two calculations one is with one type of Mn and the other is with two type of Mn.</div>
<div class="">Both of them are done without magnetic moments with relativistic pseudopotentials.</div>
<div class="">With one type of Mn, I get 16 operations. While with two types of Mn, I get 8 operations.</div>
<div class="">I attach input and output files.</div>
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<div class="">Best,</div>
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<div class="">============================================</div>
<div class="">Minkyu Park</div>
<div class="">Research Institute of Basic Sciences, University of Ulsan,</div>
<div class="">93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div class=""><a href="mailto:minkyupark@ulsan.ac.kr" class="" moz-do-not-send="true">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
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<div class="">On 23 May 2020, at 12:47 AM, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" class="" moz-do-not-send="true">paulatz@gmail.com</a>> wrote:</div>
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<blockquote type="cite" class="">I think the problem occurs because QE treats each type of atom (ntyp) differently even though they are actually same species.<br class="">
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Hello Minkyu, QE always consider all atoms of the same species equivalent, unless you tell it explicitly not to. I think you should provide a reproducible example if you think there is a real bug. You can do it here, or on the gitlab bug tracker.<br class="">
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regards<br class="">
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-- <br class="">
Lorenzo Paulatto - Paris<br class="">
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