pyw90 1.0.4

A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization.

pyw90

A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization.

Key features

1. Show distribution of eigenvalues.
2. Pre-analysis before Wannier90 interpolation with projection and dis energy window recommendation
3. Auto Wannier90 Fit. Using minimize method to choose the most suitable dis energy windows.
4. Comparison. Show difference between VASP bands and Wannier90 bands via plotting and report.

Installation via pip

pyw90 is installed using pip by

pip install pyw90
# update the package
pip install pyw90 --update

The pyw90 dependencies are listed as following:

• python (>= 3.8, < 3.12)
• pymatgen
• scipy (>= 1.8)
• numpy (>= 1.20.1)
• python-yaml (PyYAML)
• pandas
• matplotlib (>=3.4)