Dear Quantum Espresso team, I am a researcher from the University of Michigan Ann Arbor. I am still fairly new to Quantum Espresso. I have been recently trying to run a band structure calculation of CrI3. The first step I took was to write the scf input file for CrI3 and plug in all of the cell parameters and atomic positions from a corresponding CIF file that I downloaded from Springer. But when I visualize the scf file in XCrysden it gives me the wrong atomic structure, even though the atomic positions I put into it are from the cif file. Any help in solving this problem would be greatly appreciated. I have attached both my scf and cif files below.
Thank You, Sincerely Aziz Fall
crI3_scf.in
Description: Binary data
sd_0308014.cif
Description: CIF chemical test
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