Welcome to PyZFS’s documentation!

PyZFS is an MPI-parallelized Python code for the first-principles calculation of the spin-spin zero-field-splitting (ZFS) tensor based on wavefunctions obtained from density functional theory (DFT) calculations.

PyZFS can work with wavefunctions generated by various plane-wave pseudopotential DFT codes including Quantum Espresso (https://www.quantum-espresso.org/) and Qbox (http://qboxcode.org/). PyZFS also supports the standard cube file format. PyZFS computes the spin-spin ZFS tensor from normalized pseudo-wavefunctions without projected-augmented-wave type corrections and is designed to be scalable to large calculations. For instance, PyZFS has been applied to study spin-defects in semiconductors using supercells containing thousands of valence electrons.


Installation
Instructions on how to install the PyZFS package.
Tutorial
Demonstration of usage of PyZFS with wavefunctions from various DFT codes.
Code documentation
Detailed documentation of the PyZFS package.