<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">Hello all,</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">I’ve been trying to construct a crystalline structure of symmetry C2/c, unique axis b, space group 15. The atoms lie in the 8f Wyckoff positions (<a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=15&gua=b">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=15&gua=b</a>). I tried using </span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><br><span style="background-color: rgba(255, 255, 255, 0);"></span></p><blockquote type="cite">
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">Space_group = 15</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">Uniqueb = .true. </span></p></blockquote>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">And assigning the atoms sites as instructed by the manual</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"></p><blockquote type="cite"><p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">ATOMIC_POSITIONS crystal_sg</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">F 8f 0.285000000 0.31700000 0.099700000</span></p></blockquote>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">However, the programs fails and can’t find the Wyckoff site to generate the entire structure for this symmetry. In fact, when inspecting the wypos.f90 module (around line 1048) I noticed that this site specifically was not implemented, so if anyone else is facing the same problem, this might be cause. </span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">I believe that the problem could be corrected by adding</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"></p><blockquote type="cite"><p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">ELSEIF (TRIM(wp)=='8f') THEN</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);"> tau(1)=inp(1)</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);"> tau(2)=inp(2)</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);"> tau(3)=inp(3)</span></p></blockquote>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">In the wypos_15 subroutine (but I’m not sure, correct me if I’m wrong). For the time being, I circumvented the problem by using ibrav=-12 and explicitly assigning each atomic position.</span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 16.7px;"><span style="background-color: rgba(255, 255, 255, 0);"><br></span></p>
<p style="margin: 0px; font-stretch: normal; line-height: normal;"><span style="background-color: rgba(255, 255, 255, 0);">Best regards,</span></p><br><div id="AppleMailSignature" dir="ltr">Giovani Rech<div>Universidade de Caxias do Sul</div><div>Caxias do Sul - RS, Brasil </div></div></body></html>