Examples

We provide a set of examples to help you get started with jrystal.

You will learn how to create a crystal structure, calculate its energy given a plane wave coefficients, optimize the coefficients using both SCF and total energy minimization, and in the end, calculate the band structure.

• Create A Crystal Structure
• DFT Total Energy Calculation in Less than 50 Lines
• Band Structure Calculation
• Command Line Interface and Configuration