musconv 0.0.2

Generate supercell and check supercell convergence with SCF forces

musconv

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

Installation

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

Available Scripts

musConv/
    ├── __init__.py
    └── supcgen.py
    └── chkconv.py

i.) supcgen.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

ii.) chkconv.py

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