<div dir="ltr"><div>Wyckoff positions that can be generated by (x,y,z) are never explicitly listed; the code recognizes that tau was not set to anything, sets it to (x,y,z). Could you please provide the input that doesn't work and the one that does?</div><div><br></div><div>Paolo<br></div><div><br></div><div dir="ltr">On Sun, Apr 14, 2019 at 5:33 PM Giovani Rech <<a href="mailto:gio.pi.rech@gmail.com">gio.pi.rech@gmail.com</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><br><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" target="_blank">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="gmail-m_6997878890815479370AppleMailSignature" dir="ltr">Giovani Rech<div>Universidade de Caxias do Sul</div><div>Caxias do Sul - RS, Brasil </div></div></div>_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>