How to determine the magnetic ground state of Chromium

In this tutorial, we will present how to determine the magnetic ground state of the Chromium compound Cr. We will do a volume optimization of the 2 m…

How to calculate the Phonon Properties of Hexagonal structure using the Phonon task

In a previous tutorial, we have calculated the phonon properties of a cubic structure. Now, we will calculate the phonon properties of the hexagonal…

How to calculate the Phonon Properties of Cubic structure using the Phonon task

To calculate the Phonon Properties there are 2 methods: 1. The DFPT method 2. The supercell method: It's time consuming and needs sufficient me…

How to calculate the transition pressure between the B1-->B2 phases of CaO

In a previous tutorial, we have presented how to determine the structural ground state of the compound CaO between the Crystal structures NaCl (B1) …

How to install Phonopy code for Phonon calculations via Conda manager

We can install the Phonopy code from the code source but it's better to install it via Conda manager as follows: Conda is a software package ma…

How to install Miniconda distribution for installing Python packages

Miniconda is a free, miniature installation of Anaconda Distribution that includes only conda, Python, the packages they both depend on, and a sm…

How to do geometrical optimization of tetragonal structure using SinglePoint task

In this tutorial, we will do a geometrical optimization of the compound TiO2 using the SinglePoint task by optimizing the lattice parameter a and…

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…