<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div data-crea="font-wrapper" style="font-family: Tahoma; font-size: 16px; direction: ltr"><div style="font-family: Tahoma; font-size: 16px"></div><br><br><div></div><br><br><div data-anchor="reply-title">On Mon, Jul 12, 2021 at 03:56 PM, kh_f_69 via users <users@lists.quantum-espresso.org> wrote:</div><blockquote><div><div>
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<div data-crea="font-wrapper" style="font-family: Tahoma;font-size: 16px;direction: ltr"><br><div>Hi</div><div>I have a problem making Supercell for Quantum Espresso. I use Burai software. I use CFFs available from two sites 1-<a href="https://materialsproject.org/materials/mp-2/" style="" target="_blank" tabindex="-1" rel="external">https://materialsproject.org/materials/mp-2/</a> 2-<a href="http://rruff.geo.arizona.edu/AMS/minerals/Palladium" style="" target="_blank" tabindex="-1" rel="external">http://rruff.geo.arizona.edu/AMS/minerals/Palladium</a>. There are 4 formats <font color="#ff0000">1-computed 2-conventional-3primitive-4-symmetrized</font> for the site <a href="https://materialsproject.org/materials/mp-2/" style="" target="_blank" tabindex="-1" rel="external">https://materialsproject.org/materials/mp-2/</a>. 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?</div><div>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?</div><div><br></div><div>I am a beginner in Quantum Espresso software training. Thank you for your answer<br></div><div></div></div>
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