<div dir="ltr"><div>This syntax is also accepted:</div><div>Mn 1/3 2/3 0.6192</div><div>Bi 2/3 1/3 0.753710
</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 5, 2019 at 8:16 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>
<div>With your input the code generates all symmetry-equivalent atoms and discards translationally inequivalent ones, but you have to ensure that the two first numbers are sufficiently close to 1/3 and 2/3. With the following data I do not get any error:</div><div><br></div><div>Ca 1.000000 1.000000 1.000000<br>Mn 0.333333333 0.666666666 0.6192<br>Bi 0.666666666 0.333333333 0.753710</div>
</div><div><br></div><div>Your positions seem to correspond to Wyckoff positions 1a, 2d, 2d, respectively. Do they? If so, a better input is<br></div><div>Ca 1a</div>Mn 2d 0.6192<br><div>Bi 2d 0.753710</div>The atomic positions in the latter case are not the same of the former case but they might correspond to the same structure<div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 4, 2019 at 9:33 PM Rodolfo Tartaglia <<a href="mailto:rodolfotartaglia.s@gmail.com" target="_blank">rodolfotartaglia.s@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear QE users, <br></div><div><br></div><div>I'm trying to do a scf calculation with the following parameters:</div><div><br></div><div>%%%%%%%%%%%%%%%%%%<br></div><div>space_group = 164,<br> A = 4.63600,<br> B = 4.63600,<br> C = 7.6350,<br> cosAB = -0.5,<br> cosAC = 0,<br> cosBC = 0,</div><div><br></div><div>ATOMIC_POSITIONS {crystal_sg}<br>Ca 1.000000 1.000000 1.000000<br>Mn 0.333333 0.666667 0.6192<br>Bi 0.666667 0.333333 0.753710</div><div>%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>and I got the error:</div><div><br></div><div>%%%%%%%%%%%%%%%%<br></div><div>task # 0<br> from check_atoms : error # 1<br> atoms # 2 and # 3 overlap!</div><div>%%%%%%%%%%%%%%%%<br></div><div><br></div><div>The problem is that the atomic positions are the ones that I got from a Rietveld refinement and when I tried to visualize with xCrysden there weren't errors. Could anyone help me?<br></div><div><br></div><div>Thank you for your support.</div><div><br></div><div>Best,</div><div><br></div><div>Rodolfo<br></div></div>
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<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"><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>
</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>