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.