A Convert .cif to quantum espresso input

A
Thread starter Mohammad-gl
Start date Jul 16, 2023

Jul 16, 2023

Mohammad-gl

Hello, I'm calculating the density of states for Li2CuO2. I generated the .cif file from materialsproject and convert it to the quantum espresso using materialscloud.org. There are many options when I want to convert the .cif file such as magnetic or non-magnetic material and etc. Which options should I choose to make a correct quantum espresso input for Li2CuO2?

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