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

[Lorenzo Paulatto]

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.

regards
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ (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) - https://anharmonic.github.io/ (https://link.getmailspring.com/link/D6F18604-08DE-4AA6-9FBA-16954AB3F358@getmailspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
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On Jul 12 2021, at 1:30 pm, kh_f_69 via users <users at lists.quantum-espresso.org> wrote:
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> On Mon, Jul 12, 2021 at 03:56 PM, kh_f_69 via users <users at lists.quantum-espresso.org> wrote:
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> > 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://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) 2-http://rruff.geo.arizona.edu/AMS/minerals/Palladium (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). There are 4 formats 1-computed 2-conventional-3primitive-4-symmetrized for the site https://materialsproject.org/materials/mp-2/ (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). 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?
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> > I am a beginner in Quantum Espresso software training. Thank you for your answer
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