How to do geometrical optimization of hexagonal structure using SinglePoint task

In this tutorial, we will do a geometrical optimization of the compound ZnO using the SinglePoint task by optimizing the lattice parameter a and the…

How to calculate the Elastic Properties using the ELASTIC Task

In a previous tutorial, we have calculated the elastic properties of TiO2 compound using an indirect way through 4 steps ( How to calculate the Elast…

Pseudopotentials for Castep code

You will find different pseudopotentials used in the castep code in the following link; https://drive.google.com/file/d/1z7-qUHJBiBNjniF_fs4tyij9s…

How to install Castep 22.11 version on Ubuntu 20 [Video]

CASTEP 22.11 Academic Release Compile on Ubuntu 22.04 from scratch  Steps:    1. Install compiling tools sudo apt install gfortran g++ gcc build-es…

Prof Probert: Making CASTEP

How to do the Convergence Test of the Kpoint Grid

In this tutorial, we will take the example of Aluminum Al. We need the param file and a script to create the cell file with different values of cut…

How to do the Convergence Test of the Cutoff Energy

In this tutorial, we will take the example of Aluminum Al. We need the cell file and a script to create the param file with different values of cut…