<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">Dear Paolo,<div><br></div><div>Thank you very much for your feedback. I just realized that there was an error in my input file and after I’ve fixed it the structure is generated just as expected. The generation of Wyckoff positions are working perfectly.</div><div><br></div><div>Best regards,<br><br><div dir="ltr">Giovani Rech</div><div dir="ltr"><br>On 14 Apr 2019, at 17:00, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div dir="ltr"><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>
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