Setting up an electronic minimization

Setting up an electronic minimization calculation using density-functional theory requires a few steps. The input files must be created or copied into the execution folder. This includes making a few choices for the k point sampling and electronic smearing, minimization algorithm, and exchange-correlation functionals. A dry-run can be used to review settings and select appropriate parallelization tags. After running the calculation, the output can be analyzed.

Step-by-step instructions

Step 1: Create a {{