<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">for crystal_sg units, at each atomic site, you have to specify only those coordinates that cannot be inferred from the Wyckoff letter. From Modules/wypos.f90 (under space_group=64) :<div class=""> ELSEIF (TRIM(wp)=='8f') THEN<br class=""> tau(1)=0.0_DP<br class=""> tau(2)=inp(1)<br class=""> tau(3)=inp(2)</div><div class=""><br class=""></div><div class="">so if you remove the “0” (1st coordinate) it should work. This is specified in Doc/INPUT_PW.txt:</div><div class=""><br class=""></div><div class=""> When atomic positions are of type crystal_sg coordinates can be given<br class=""> in the following four forms (Wyckoff positions):<br class=""> C 1a<br class=""> C 8g x<br class=""> C 24m x y<br class=""> C 48n x y z<br class=""> The first form must be used when the Wyckoff letter determines uniquely<br class=""> all three coordinates, forms 2,3,4 when the Wyckoff letter and 1,2,3<br class=""> coordinates respectively are needed.<br class=""><br class=""> The forms:<br class=""> C 8g x x x<br class=""> C 24m x x y<br class=""> are not allowed, but<br class=""> C x x x<br class=""> C x x y<br class=""> C x y z<br class=""> are correct.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Giovanni<br class=""><br class=""><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 26 Jun 2017, at 16:31, Magdalena Birowska <<a href="mailto:Magdalena.Birowska@fuw.edu.pl" class="">Magdalena.Birowska@fuw.edu.pl</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class="">Dear QE users;<br class=""><br class=""></div>I am trying to define the positions of atoms by used of the Wyckoff positions.<br class=""></div>Part of my input file concerning the topic is as follows:<br class=""> <br class=""><font size="1" class=""><i class=""> ibrav = 0 ,<br class=""> A = 1, <br class="">space_group = 64 ,<br class="">CELL_PARAMETERS {alat} <br class=""> 3.298193909 0.0000000000 0.0000000000<br class=""> 0.0000000000 10.119663752 0.0000000000<br class=""> 0.0000000000 0.0000000000 4.120911577<br class="">ATOMIC_SPECIES<br class="">P 30.97 P.pz-hgh.UPF<br class="">ATOMIC_POSITIONS {crystal_sg}<br class=""><b class=""> P 8f 0.000000 0.101300 0.078900</b></i></font><br class=""><br class=""></div>According to the manual when atomic positions are of the type crystal_sg have the form "C 48n x y z ",<br class=""></div>therefore I do not really understand the error mesage:<br class=""> Error in routine read_cards (2):<br class=""> wrong number of columns in ATOMIC_POSITIONS<br class=""><br class=""></div>Could anybody help me?<br class=""></div> Magda Birowska <br class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class=""><div class="">-- <br class=""><div class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div class=""><div class=""><div class=""><div class=""><i class="">Magdalena Popielska (Birowska)<br class=""></i></div><i class=""><br class=""></i></div><i class="">Faculty of Physics<br class=""></i></div><i class="">University of Warsaw<br class=""><br class=""></i></div><i class="">ul. Pasteura 5, PL-02-093 Warszawa room no. 5.02<br class=""></i></div><div class=""><i class="">Phone: 22 55 32902 (Office)<br class=""></i></div><i class="">Email: <a href="mailto:Magdalena.Birowska@fuw.edu.pl" target="_blank" class="">Magdalena.Birowska@fuw.edu.pl</a></i><br class=""></div></div></div></div></div></div></div></div>
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<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""></div>
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