musconv is a python package for generating near cubic supercells and for checking the convergence of a supercell size with respect to atomic forces induced by an interstitial impurity at a Voronoi site.
| Latest release |   |
1.) Install from pypi as;
pip install musconv
2.) Install the repository as:
git clone https://github.com/positivemuon/musconv.git
cd musconv/
python setup.py install
musConv/
├── __init__.py
└── supcgen.py
└── chkconv.py
Generates a nearly cubic supercell (SC) using the pymatgens CubicSupercellTransformation. Inserts an intersitial atom (default is hydrogen) in the supercell at a Voronoi interstitial site. One of it methods initializes the supercell generation and the other re-initializes generation of a larger supercell-size than the former.
To quickly run the script if installed try;
python examples/run_supcgen.py
when not installed try:
python musconv/supcgen.py examples/LiF.cif
This script checks if a supercell (SC) size is converged for muon site calculations using results of unrelaxed atomic forces from a one shot DFT SCF calculation or other potential. Structure input is an ase Atom data while forces as array data.
To quickly run the script if installed try;
python examples/run_chkconv.py
or
python examples/run_chkconv2.py examples/LiF.cif
when not installed try:
python musconv/chkconv.py examples/LiF_p1.cif examples/LiF_p1_forces.txt