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…

How to use the LIBXC functionals

There are many (many!) XC functionals (of varying quality and applicability). LIBXC ( https://www.tddft.org/programs/libxc/ ) is a maintained libra…

How to control the Exchange-Correlation functional

The exchange and correlation functional used for calculations in CASTEP can be specified in one of two main ways. xc_functional The most straigh…

A comparaison study between using the Primitive and the Conventional cell

In this tutorial, we will comparison between using a primitive cell or a conventional cell. Primitive cell FeO-prim.cell %BLOCK LATTICE_ABC ang …

New academic license for CASTEP

The CASTEP developers announce a new cost-free worldwide source code license to CASTEP and NMR CASTEP for academic use. CASTEP is a leading code f…