<div>This seems to be more of a Burai problem than a QE one. I'm not sure if any Burai developer is reading here, but you will probably get an answer quicker if you contact them directly.</div><br><div>regards</div><br><div><signature id="initial">Dr. Lorenzo Paulatto<br>IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>phone: +33 (0)1 442 79822 / skype: paulatz<br><a href="https://link.getmailspring.com/link/D6F18604-08DE-4AA6-9FBA-16954AB3F358@getmailspring.com/0?redirect=http%3A%2F%2Fwww.impmc.upmc.fr%2F~paulatto%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">http://www.impmc.upmc.fr/~paulatto/</a> - <a href="https://link.getmailspring.com/link/D6F18604-08DE-4AA6-9FBA-16954AB3F358@getmailspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">https://anharmonic.github.io/</a><br>23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</signature></div><div class="gmail_quote_attribution">On Jul 12 2021, at 1:30 pm, kh_f_69 via users <users@lists.quantum-espresso.org> wrote:</div><blockquote><div><br><br><br><br><div><font style="font-size:16px"><font style="font-family:Tahoma">On Mon, Jul 12, 2021 at 03:56 PM, kh_f_69 via users <users@lists.quantum-espresso.org> wrote:</font></font></div><blockquote><div><div><div><div><div><div><br><div><font style="font-size:16px"><font style="font-family:Tahoma">Hi</font></font></div><div><font style="font-size:16px"><font style="font-family:Tahoma">I have a problem making Supercell for Quantum Espresso. I use Burai software. I use CFFs available from two sites 1-</font></font><font style="font-size:16px"><font style="font-family:Tahoma"><a href="https://link.getmailspring.com/link/D6F18604-08DE-4AA6-9FBA-16954AB3F358@getmailspring.com/2?redirect=https%3A%2F%2Fmaterialsproject.org%2Fmaterials%2Fmp-2%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="https://materialsproject.org/materials/mp-2/">https://materialsproject.org/materials/mp-2/</a></font></font><font style="font-size:16px"><font style="font-family:Tahoma"> 2-</font></font><font style="font-size:16px"><font style="font-family:Tahoma"><a href="https://link.getmailspring.com/link/D6F18604-08DE-4AA6-9FBA-16954AB3F358@getmailspring.com/3?redirect=http%3A%2F%2Frruff.geo.arizona.edu%2FAMS%2Fminerals%2FPalladium&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="http://rruff.geo.arizona.edu/AMS/minerals/Palladium">http://rruff.geo.arizona.edu/AMS/minerals/Palladium</a></font></font><font style="font-size:16px"><font style="font-family:Tahoma">. There are 4 formats </font></font><font style="font-size:16px"><font style="font-family:Tahoma"><span style="color:#ff0000">1-computed 2-conventional-3primitive-4-symmetrized</span></font></font><font style="font-size:16px"><font style="font-family:Tahoma"> for the site </font></font><font style="font-size:16px"><font style="font-family:Tahoma"><a href="https://link.getmailspring.com/link/D6F18604-08DE-4AA6-9FBA-16954AB3F358@getmailspring.com/4?redirect=https%3A%2F%2Fmaterialsproject.org%2Fmaterials%2Fmp-2%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" title="https://materialsproject.org/materials/mp-2/">https://materialsproject.org/materials/mp-2/</a></font></font><font style="font-size:16px"><font style="font-family:Tahoma">. When I made Supercell for iron, I realized that if you use any Which of the following formats did the number of atoms in Supercell differ from, while copper did not, and all formats gave me a Supercell with the same number of atoms?</font></font></div><div><font style="font-size:16px"><font style="font-family:Tahoma">In order to be more confident, I also tried Palladium, which also had the same problem. My question is, which site do you recommend, and also if the second site gives me the correct cifs format?</font></font></div><div><br></div><div><div><font style="font-size:16px"><font style="font-family:Tahoma">I am a beginner in Quantum Espresso software training. Thank you for your answer</font></font></div></div></div></div></div></div></div></div></blockquote></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</div><div>users mailing list users@lists.quantum-espresso.org</div><div>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote><img class="mailspring-open" alt="Sent from Mailspring" width="0" height="0" style="border:0; width:0; height:0;" src="https://link.getmailspring.com/open/D6F18604-08DE-4AA6-9FBA-16954AB3F358@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D">