VASPFlow

A Python package for VASP workflow automation and band structure analysis. This tool is built on top of VASPKIT.

Features

• Automated VASP input file generation
• Band structure analysis and plotting
• Spin splitting calculations
• Band gap analysis
• Support for various VASP features:
  • Structure relaxation
  • Spin-orbit coupling (SOC)
  • LDA+U
  • Magnetic calculations
  • DOS calculations
  • Wannier calculations
  • vdW corrections

Installation

pip install vaspflow

Usage

Command Line Interface

The package provides two main commands: workflow for preprocessing and analyzer for postprocessing.

Workflow Command (Preprocessing)

# Generate VASP input files with relaxation and SOC
vaspflow workflow --relax --soc

# Full workflow with custom parameters
vaspflow workflow --relax --soc --ldau --ldauu "2 0" --ldaul "2 -1"  --ispin 2 --magmom "2 2 0 0 0" --name "Fe2O3" --nk 50 --nsw 200

Analyzer Command (Postprocessing)

# Calculate spin splitting for band 10
vaspflow analyzer --spinsplit --spin --nband 10

# Calculate band gap for occupied band 10
vaspflow analyzer --gap 10

# Output band structure with spin polarization
vaspflow analyzer --band --spin --kseg 61

Python API

from vaspflow import VaspInputHandler, VaspBandAnalyzer

# Initialize VASP input handler
input_handler = VaspInputHandler()
input_handler.is_relax = True
input_handler.is_soc = True
input_handler.setup_workflow()

# Initialize band analyzer
analyzer = VaspBandAnalyzer()
analyzer.spin_polarized = True
analyzer.read_kpoints()
analyzer.read_eigenval()
analyzer.write_band_structure()
analyzer.plot_band_structure()

Output Files

• band.dat: Band structure data
• band.png: Band structure plot
• spinsplit.dat: Spin splitting data
• spinsplit.gnu: Spin splitting gnuplot file
• gap.dat: Band gap data

Dependencies

• Python >= 3.6
• numpy >= 1.15
• matplotlib >= 3.3

Documentation

For detailed documentation, please visit [documentation link]. VASPKIT will be need to generate POTCAR and KPOINTS.

Contributing

Contributions are welcome! Please feel free to submit a Pull Request.

License

This project is licensed under the MIT License - see the LICENSE file for details.

Author

Dinghui Wang wang