<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="">I’m not very sure BUT it seems that, although position 6d is available for Wyckoff Positions of Group 168 (P6), this is not listed in Modules/wypos.f90,<div class="">where I can only find</div><div class=""><br class=""></div><div class=""> CASE (168) !P6<br class=""> IF (TRIM(wp)=='1a') THEN<br class=""> tau(1)=0.0_DP<br class=""> tau(2)=0.0_DP<br class=""> tau(3)=inp(1)<br class=""> ELSEIF (TRIM(wp)=='2b') THEN<br class=""> tau(1)=1.0_DP/3.0_DP<br class=""> tau(2)=2.0_DP/3.0_DP<br class=""> tau(3)=inp(1)<br class=""> ELSEIF (TRIM(wp)=='3c') THEN<br class=""> tau(1)=0.5_DP<br class=""> tau(2)=0.0_DP<br class=""> tau(3)=inp(1)<br class=""> ENDIF<br class=""><br class="">so, only positions 1a, 2b and 3c seem to be possible. Maybe the people who implemented that part of the code might be more helpful,</div><div class="">in the meanwhile I would try to use, for example </div><div class="">Si 1a 0.1 </div><div class="">just to be sure that the crystal_sg works, as it should do.</div><div class=""><br class=""></div><div class="">Giovanni<br class=""><br class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 14 Jun 2017, at 09:37, Marco Di Gennaro <<a href="mailto:marco.digennaro@unibas.ch" class="">marco.digennaro@unibas.ch</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Hello,<br class=""><br class="">thanks for your answer, my bad.<br class=""><br class="">But I am still not able to get this to work properly,<br class="">I have now specified ibrav and celldim, but I still have this message:<br class=""><blockquote type="cite" class=""> Message from routine wypos:<br class=""> wyckoff position not found, assuming x y z<br class=""></blockquote><br class="">So I wonder, what is the exact syntax for this? <br class="">the code crashes shortly after:<br class=""><br class=""><blockquote type="cite" class=""> Estimated total allocated dynamical RAM > 88.60MB<br class=""> Initial potential from superposition of free atoms<br class=""> starting charge 131.98155, renormalised to 132.00000<br class=""> Starting wfc are 132 randomized atomic wfcs<br class=""> Error in routine cdiaghg (5):<br class=""> problems computing cholesky<br class=""> stopping ... <br class=""></blockquote><br class="">Thanks again.<br class="">m.<br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></div></div></blockquote></div><br class=""><div class="">
<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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