This repository contains a Python implementation for solving the Kohn-Sham equations using the plane wave method.
This code requires the following libraries to be installed:
- scipy
- numpy
- pickle
- joblib
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.pyfile:
python run_pyksolver.pyThe solver will generate an output file lda.npz which contains the following information for each iteration:
- The exchange-correlation potential
- The density
- The bands