PyKSolver

This repository contains a Python implementation for solving the Kohn-Sham equations using the plane wave method.

Requirements

This code requires the following libraries to be installed:

• scipy
• numpy
• pickle
• joblib

Usage

To try the code for Silicon:

• Clone this repository to your local machine:

git clone https://github.com/aouinaayoub/PyKSolver.git

• Download the non-local part of the pseudo-potential of Silicon, generated by Abinit, from this link: vnl.dat and put it in the same directory.
• Install the package using pip:

pip install .

• Then, execute the example run_pyksolver.py file:

python run_pyksolver.py

Output

The solver will generate an output file lda.npz which contains the following information for each iteration:

• The exchange-correlation potential
• The density
• The bands