This package contains the bazant silicon force field written in fortran and is interfaced to python to use it within the atomic simulation environment package.

The package can either be installed directly via pip by execuding. Please consider that the python setup script need numpy to be preinstalled for proper installation.

pip install 'git+https://github.com/KrumaKruma/bazant_ase_calculator.git'

or it can be install from source:

git clone https://github.com/KrumaKruma/bazant_ase_calculator.git
cd bazant_ase_calculator
pip install .

A test program can be found in

test/test.py

and an input structure is in

data/Si_in.extxyz