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Dear all,
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<div class="">This is to make the discussion done in gitlab more accessible to everyone.</div>
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<div class="">If you want to use the matrix representations of the symmetry written in the output of QE to identify the (magnetic) space group, please refer to <a href="https://gitlab.com/QEF/q-e/-/issues/271" class="">https://gitlab.com/QEF/q-e/-/issues/271</a></div>
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<div class="">HTH,</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>
<div class="">============================================</div>
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<div class="">On 20 Jan 2021, at 10:06 AM, 박민규 <<a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a>> wrote:</div>
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Dear all,
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<div class="">I observed something strange in symmetry analysis.</div>
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<div class="">For example, if we run any calculation with space group Pm-3m (#221), all symmetries are written in the output. I excerpted some of them (see below). I used qe-6.6.</div>
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<div class="">My question is following. For simple cubic system I expect crystal and cartesian coordinate can be taken as same if there is no special reason to take them different. Then why do we have different matrix representations for 90 deg rotation (isym
= 15, 16) and 120 deg rotation (isym = 17) depending on the coordinate system?</div>
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<div class="">Is it intended or just a kind of bug?</div>
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<div class=""><span style="font-family: Menlo; font-size: 11px;" class=""> isym = 14
</span><span style="font-family: Menlo; font-size: 11px;" class=""> </span><span style="font-family: Menlo; font-size: 11px;" class="">180 deg rotation - cart. axis [0,1,-1]</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> cryst. s(14) = ( -1 0 0 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0 0 -1 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0 -1 0 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0.0000000 0.0000000 -1.0000000 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0.0000000 -1.0000000 0.0000000 )</span></div>
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> isym = 15 90 deg rotation - cart. axis [-1,0,0]</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> cryst. s(15) = ( 1 0 0 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0 0 -1 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0 1 0 )</span></div>
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0.0000000 0.0000000 1.0000000 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0.0000000 -1.0000000 0.0000000 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> isym = 16 90 deg rotation - cart. axis [1,0,0]</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> cryst. s(16) = ( 1 0 0 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0 0 1 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0 -1 0 )</span></div>
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0.0000000 0.0000000 -1.0000000 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0.0000000 1.0000000 0.0000000 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
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<span style="font-variant-ligatures: no-common-ligatures" class=""> isym = 17 120 deg rotation - cart. axis [-1,-1,-1]</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> cryst. s(17) = ( 0 0 1 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 1 0 0 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0 1 0 )</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 0.0000000 0.0000000 1.0000000 )</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ( 1.0000000 0.0000000 0.0000000 )</span></div>
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<div class="">Best regards,<br class="">
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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="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
<div class="">============================================</div>
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