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 POSCAR file containing the structure for which you want to compute the electronic groundstate. External Python tools like the Atomic Simulation Environment can help create structures.

Step 2: Choose an exchange-correlation (XC) functional appropriate for your material and quantity of interest according to the best practices for choosing an XC functional page.

Step 3: Create a suitable POTCAR file by following the instructions on our preparing a POTCAR page.

Related tags and articles

INCAR, POSCAR, KPOINTS, POTCAR, KSPACING