density functional theory 1 – a basic calculation

This page describes the ‘elemental building block’ of working with a DFT code: take a crystal, feed it into the DFT code, run the calculation, and get the total energy out of it (what a total energy is, will be discussed in the chapter on DFT). Whatever you’ll use DFT for, you will always have to go through these steps first. Therefore, it is important to know how to do it.

We assume you have installed your preferred DFT code, together with additional software if relevant. If you visit this page in the first two weeks of this course, you will not yet understand the meaning of every variable/keyword in the procedure. That’s not important right now. What matters is that you gain some familiarity with the procedure. The meaning of the most important steps will become clear throughout the course. And be aware that a DFT code contains zillions of keywords and variables, of which few people know them all. During this course, we will focus on those keywords and variables that matter most.

• a basic calculation with Quantum Espresso (no GUI)
• a basic calculation with Quantum Espresso (NanoLab as GUI – not supported for now)
• <this list will grow longer — generic task description>

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