- #1
Mohammad-gl
- 24
- 3
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?