- The band structure of silver (OBSOLETE!)
- A typical DFT calculation follows the pattern:
- Ag TDDFT (OBSOLETE!)
- The loss function, related to a finite momentum transfer process is determined. The q-vector is defined in the <qpointset> element in the input file.
Purpose: This tutorial shows how to do a cluster expansion of the total energy of fcc TixAl1-x, using the Alloy Theoretic Automated Toolkit (ATAT) in combination with exciting. It is shown how to prepare and setup the calculation, how to run it and how to evaluate the results. The goal of this tutorial is to compute the groundstate structures of fcc TixAl1-x in the whole concentration range from x=0 to x=1.
- Equation of State of Elemental Crystals
- Purpose: In this tutorial we describe how to find the equilibrium volume and lattice parameters of an elemental system with known crystal structure (e.g., Be with hcp structure). In the simplest case, this is achieved by generating multiple calculations with different unit cell volumes. A energy-vs-volume function E(V) is then fitted using the Birch-Murnaghan equation of state. The minimum of this function provides the equilibrium volume and bulk modulus for the elemental system with the given crystal structure.
Purpose: explore exciting@web. Get oriented in the exciting input file with the help of the interactive editor.
Purpose:You will learn how to edit XML with an XML editor, use templates in order to transform xml data into visualizations. In addition, you will use XSLT for setting up numerical experiments.