Guide
Basic calculation I : Silicon
Guides you through all necessary steps to create a crystal structure, perform a calculation and generating both bandstructure and density of states (DOS) graphs. You will learn how to
- setup a crystal structure using gem tools
- export the structure in the flair input file format
- set the important parameters for a flair calculation
- perform a calculation
- read the output and find the most important results
- generate a band structure plot
- generate a DOS plot
- clean your project directory
Coming soon:
Basic calculation II : BiCuSeO
Using BiCuSeO as an example of a structure that contains both large atoms like Bi and small atoms like O, this tutorial shows you how to first perform calculations for the individual atoms, learn their size, and choose the muffin tin radii accordingly.
You will learn how to
- import a crystal structure from a cif file
- perform atom calculations
- set muffin tin radii
- optimize internal structural parameters using forces
- set convergence criteria
Magnetic (spin-polarized) calculation: Cobalt
Covers
- setup a hexagonal crystal structure
- setup a magnetic (spin-polarized) calculation
- find the magnetic properties in the output
Planned:
- Electron density plots
- Low dimensional structures
- Total energy calculations I: volume optimization
- Total energy calculations II: volume and cell shape relaxation
- Total energy calculations III: frozen phonon calculation