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Dear all,
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<div class="">I found some Wyckoff positions are not correctly produced for space group I4/mmm (139) (ibrav=7).</div>
<div class="">For example, if I assign 2b and 4d Wyckoff positions, QE 6.6 produces (0,1/2,1/2) for 2b and (1/2,3/4,1/4), (1/2,1/4,3/4) for 4d. </div>
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<div class="">QE 6.6 with I4/mmm (139)</div>
<div class="">2b (0,1/2,1/2)</div>
<div class="">4d (1/2,3/4,1/4)</div>
<div class=""> (1/2,1/4,3/4)</div>
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<div class="">However as you can find from <a href="https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list" class="">Bilbao Crystallographic Server</a>, for I4/mmm (0,1/2,1/2) corresponds to 4c and (1/2,3/4,1/4), (1/2,1/4,3/4) correspond to 16n. According
to Bilbao, 2b should be (0,0,1/2) and 4d should be (0,1/2,1/4) and (1/2,0,1/4).</div>
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<div class="">Bilbao Crystallographic Server I4/mmm (139)</div>
<div class="">(0,1/2,1/2) 4c</div>
<div class="">(1/2,3/4,1/4) 16n</div>
<div class="">(1/2,1/4,3/4)</div>
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<div class="">Bilbao</div>
<div class="">2b (0,0,1/2)</div>
<div class="">4d (0,1/2,1/4)</div>
<div class=""> (1/2,0,1/4)</div>
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<div class="">So I guess there are some internal problems in the code or Bilbao is incorrect.</div>
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<div class="">Best regards,</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" class="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
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