A Convert .cif to quantum espresso input

Thread starter Mohammad-gl
Start date Jul 16, 2023

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When converting a .cif file for Li2CuO2 to Quantum Espresso input, it's important to select the correct options for magnetic properties. Users should consider whether the material is magnetic or non-magnetic, as this affects the density of states calculations. The choice of pseudopotentials and k-point sampling also plays a crucial role in the accuracy of the results. Properly configuring these settings ensures reliable input for Quantum Espresso. Accurate input parameters are essential for obtaining meaningful computational results.

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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