AICON2

AICON2 is a program aims to achieve fast and accurate estimation of transport properties, such as electrical conductivity and thermal conductivity. The program is able to calculate electronic transport properties based on a generalized Kane band model and perturbation theory in the framework of relaxation time approximation and calculate lattice thermal conductivity based on the Debye-Callaway model. We have optimized the original formula in order to achieve highly efficient numerical calculation. All the key input parameters can be calculated using first-principles methods. For more information, check out our article1 and article2.

AICON2 has a DOI:10.1016/j.cpc.2021.108027, you can cite this code like this:

Tao Fan, Artem R. Oganov, AICON2: A program for calculating transport properties quickly and accurately, Computer Physics Communications, 2021, 108027. 

prerequisites

AICON2 is a Python module and requires Python version 3.5 or higher. The dependent Python libraries include NumPy, SciPy, spglib, pymatgen. If you want to use automatic workflow management tools, atomate and FireWorks should also be installed. All of them can be easily obtained from the Python Package Index (PyPI), using tools such as pip. They may also be bundled with Python distributions aimed at scientists, like Anaconda, and with a number of Linux distributions. Here we recommend to use Anaconda so that dependencies should be resolved automatically.

Compiling and install AICON2

Install from pip:

$ pip install AICON

Or, users installing from source must install the dependencies first and then run:

$ python setup.py install

Running the tests

Read /doc/UserManual to learn how to use this software and more information about the output files.