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Dear kh_f_69,</div>
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You can use the materials square structure builder to generate a supercell. It is a very useful and intuitive tool for manipulating structures, and it also lets you export the whole information as quantum espresso input files, so it is quite handy.</div>
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Hope it helps.</div>
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Regards,</div>
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Fábio Costa</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> em nome de kh_f_69 via users <users@lists.quantum-espresso.org><br>
<b>Enviado:</b> segunda-feira, 12 de julho de 2021 11:30<br>
<b>Para:</b> khouini_f@znu.ac.ir <khouini_f@znu.ac.ir>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Assunto:</b> [QE-users] How can I make a Supercell?</font>
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<div>On Mon, Jul 12, 2021 at 03:56 PM, kh_f_69 via users <users@lists.quantum-espresso.org> wrote:</div>
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<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/" target="_blank" tabindex="-1" rel="external" style="">https://materialsproject.org/materials/mp-2/</a> 2-<a href="http://rruff.geo.arizona.edu/AMS/minerals/Palladium" target="_blank" tabindex="-1" rel="external" style="">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/" target="_blank" tabindex="-1" rel="external" style="">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>
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<div>I am a beginner in Quantum Espresso software training. Thank you for your answer<br>
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