bvlain 0.23

The Bond valence site energy calculator

BVlain is the module for bond valence site energy calculations and is about to solve tasks related to ionic conductivity of a tracer ion in a crystal structure.

For more details, see documentation.

Installation

pip install bvlain

Usage example

from bvlain import Lain

file = 'LiFePO4_mp-19017_symmetrized.cif'
calc = Lain(verbose = False)
atoms = calc.read_file(file)

params = {'mobile_ion': 'Li1+',    # mobile specie
		  'r_cut': 10.0,           # cutoff for interaction between the mobile species and framework
		  'resolution': 0.2,	   # distance between the grid points
		  'k': 100                 # maximum number of neighbors to be collected for each point
}
_ = calc.bvse_distribution(**params)
energies = calc.percolation_barriers(encut = 5.0)

The output is threshold energies for 1-3D percolation

>>> {'E_1D': 0.4395, 'E_2D': 3.3301, 'E_3D': 3.3594}

For more examples, see documentation.

The library is under active development and it is not guaranteed that there are no bugs. If you observe not expected results, errors, please report an issue at github.