<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">maybe the solution is that ATOMIC_COORDINATES is actually ATOMIC_POSITIONS<div class=""><br class=""></div><div class="">giovanni</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 12 Jun 2017, at 12:37, 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="">Dear all,<br class=""><br class="">I keep having the same error: "space_group requires crystal_sg atomic coordinates" even though I specify the "ATOMIC_COORDINATES crystal_sg" card.<br class=""><br class="">Let's take spacegroup 168 as an example. From here: <a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list" class="">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list</a><br class=""><br class="">For the lowest multiplicity position 1a, the coordinates are 0,0,z.<br class="">Shall I specify 6 lines with only one coordinate? eg<br class="">ATOMIC_COORDINATES crystal_sg<br class="">Si 1a 0.0<br class="">Si 1a 0.05 <br class="">Si 1a 0.10<br class="">Si 1a 0.15<br class="">Si 1a 0.20 <br class="">Si 1a 0.25<br class="">Instead, for the highest multiplicity position, 6d, there are 6 symmetry operations: (x,y,z) <span class="Apple-tab-span" style="white-space:pre"> </span>(-y,x-y,z) (-x+y,-x,z) (-x,-y,z) (y,-x+y,z) <span class="Apple-tab-span" style="white-space:pre"> </span>(x-y,x,z)<br class="">would this be the case?<br class="">ATOMIC_COORDINATES crystal_sg<br class="">Si 6d 0.1 0.2 0.3<br class=""><br class="">So far I cannot get rid of the message above.<br class="">Please find my whole input file below.<br class="">Thanks in advance,<br class="">cheers.<br class=""><br class="">&CONTROL<br class=""> calculation = 'scf'<br class=""> nstep = 100<br class=""> outdir = './out/'<br class=""> prefix = 'aiida'<br class=""> pseudo_dir = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE/'<br class=""> restart_mode = 'from_scratch'<br class=""> title = 'Crystal 168'<br class=""> verbosity = 'high'<br class="">/<br class="">&SYSTEM<br class=""> degauss = 1.0000000000d-02<br class=""> ecutrho = 240<br class=""> ecutwfc = 30<br class=""> ibrav = 0<br class=""> nat = 6<br class=""> nbnd = 100<br class=""> ntyp = 1<br class=""> occupations = 'smearing'<br class=""> smearing = 'cold'<br class=""> space_group = 168<br class="">/<br class="">&ELECTRONS<br class=""> conv_thr = 6.0000000000d-06<br class="">/<br class="">ATOMIC_SPECIES<br class="">Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br class="">K_POINTS automatic<br class="">4 4 1 0 0 0<br class="">ATOMIC_COORDINATES crystal_sg<br class="">Si 6d 0.1 0.2 0.3<br class=""><br class=""><br class="">Marco Di Gennaro, Dr.<br class="">Nccr MARVEL - University of Basel<br class="">Phone +41 61 267 3846<br class="">Klingelbergstrasse 80, Office 5.10<br class=""><br class=""><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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