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Dear Andrea,
<div class=""><br class="">
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<div class="">I see. That’s why QE produces correct number of positions for each Wyckoff position.</div>
<div class="">Thank you for your comment.</div>
<div class=""><br class="">
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<div class="">Is this written somewhere in the document?</div>
<div class="">I think someone may suffer same confusion as me.</div>
<div class=""><br class="">
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<div class="">Best,<br class="">
<div class="">
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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>
<div class="">============================================</div>
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<blockquote type="cite" class="">
<div class="">On 24 Aug 2020, at 11:52 PM, Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it" class="">dalcorso@sissa.it</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="">I do not think there is an error. Please note that for centered<br class="">
lattices the Bilbao Crystallographic Server as also the ITA tables give<br class="">
the crystal coordinates in the basis of the primitive vectors of the<br class="">
conventional unit cell, while QE writes on output the crystal<br class="">
coordinates in the basis of the primitive vectors of the centered cell.<br class="">
<br class="">
HTH,<br class="">
<br class="">
Andrea<br class="">
<br class="">
On Mon, 2020-08-24 at 14:07 +0000, 박민규 wrote:<br class="">
<blockquote type="cite" class="">Dear all,<br class="">
<br class="">
I found some Wyckoff positions are not correctly produced for space<br class="">
group I4/mmm (139) (ibrav=7).<br class="">
For example, if I assign 2b and 4d Wyckoff positions, QE 6.6 produces<br class="">
(0,1/2,1/2) for 2b and (1/2,3/4,1/4), (1/2,1/4,3/4) for 4d.<br class="">
<br class="">
QE 6.6 with I4/mmm (139)<br class="">
2b (0,1/2,1/2)<br class="">
4d (1/2,3/4,1/4)<br class="">
(1/2,1/4,3/4)<br class="">
<br class="">
However as you can find from Bilbao Crystallographic Server<<br class="">
<a href="https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list" class="">https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list</a>>, for<br class="">
I4/mmm (0,1/2,1/2) corresponds to 4c and (1/2,3/4,1/4), (1/2,1/4,3/4)<br class="">
correspond to 16n. According to Bilbao, 2b should be (0,0,1/2) and 4d<br class="">
should be (0,1/2,1/4) and (1/2,0,1/4).<br class="">
<br class="">
Bilbao Crystallographic Server I4/mmm (139)<br class="">
(0,1/2,1/2) 4c<br class="">
(1/2,3/4,1/4) 16n<br class="">
(1/2,1/4,3/4)<br class="">
<br class="">
Bilbao<br class="">
2b (0,0,1/2)<br class="">
4d (0,1/2,1/4)<br class="">
(1/2,0,1/4)<br class="">
<br class="">
So I guess there are some internal problems in the code or Bilbao is<br class="">
incorrect.<br class="">
<br class="">
Best regards,<br class="">
============================================<br class="">
Minkyu Park<br class="">
Research Institute of Basic Sciences, University of Ulsan,<br class="">
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea<br class="">
<a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a><<a href="mailto:minkyupark@ulsan.ac.kr" class="">mailto:minkyupark@ulsan.ac.kr</a>><br class="">
+82-52-259-1473<br class="">
============================================<br class="">
<br class="">
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</blockquote>
-- <br class="">
Andrea Dal Corso Tel. 0039-040-3787428<br class="">
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br class="">
I-34136 Trieste (Italy) <a href="mailto:dalcorso@sissa.it" class="">e-mail: dalcorso@sissa.it</a><br class="">
<br class="">
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