[QE-users] (no subject)

[khouini_f at znu.ac.ir]

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/ (https://materialsproject.org/materials/mp-2/) 2-http://rruff.geo.arizona.edu/AMS/minerals/Palladium (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/ (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 Sur Sol format?
I am a beginner in Quantum Espresso software training. Thank you for your answer
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210712/6538b5ab/attachment.html>