[QE-users] How can I make a Supercell?

[Fabio Costa]

Dear kh_f_69,

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.

Hope it helps.

Regards,

Fábio Costa
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De: users <users-bounces at lists.quantum-espresso.org> em nome de kh_f_69 via users <users at lists.quantum-espresso.org>
Enviado: segunda-feira, 12 de julho de 2021 11:30
Para: khouini_f at znu.ac.ir <khouini_f at znu.ac.ir>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Assunto: [QE-users] How can I make a Supercell?





On Mon, Jul 12, 2021 at 03:56 PM, kh_f_69 via users <users at lists.quantum-espresso.org> wrote:

Hi
I have a problem making Supercell for Quantum Espresso. I use Burai software. I use CFFs available from two sites 1-https://materialsproject.org/materials/mp-2/ 2-http://rruff.geo.arizona.edu/AMS/minerals/Palladium. There are 4 formats 1-computed 2-conventional-3primitive-4-symmetrized for the site https://materialsproject.org/materials/mp-2/. 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?
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?

I am a beginner in Quantum Espresso software training. Thank you for your answer
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