AiiDA-wannier90

Official Resources

• Homepage: https://github.com/aiidateam/aiida-wannier90
• Documentation: https://aiida-wannier90.readthedocs.io/
• Source Repository: https://github.com/aiidateam/aiida-wannier90
• License: MIT License

Overview

AiiDA-wannier90 is the AiiDA plugin for Wannier90, the standard code for calculating Maximally Localized Wannier Functions (MLWFs). It enables automated wannierization workflows, handling the multi-step process (preprocessing, minimizing spread, post-processing) and facilitating the calculation of topological properties and transport.

Scientific domain: Wannier functions, electronic structure, topology
Target user community: Users of Wannier90 and AiiDA

Capabilities (CRITICAL)

• Calculations: Support for wannier90.x (main executable) and postw90.x.
• WorkChains:
  • Wannier90BaseWorkChain: Runs Wannier90 with error handling.
  • Wannier90BandsWorkChain: Interpolated band structure calculation.
• Automation: Integration with SCDM (Selected Columns of the Density Matrix) method for automated initial projections.
• Parsing: Parses .wout, .nnkp, and other output files into AiiDA nodes.

Sources: AiiDA-wannier90 documentation

Inputs & Outputs

• Input formats: AiiDA Nodes (StructureData, KpointsData, Dict parameters)
• Output data types: BandsData (interpolated bands), Dict (spreads, centers)

Interfaces & Ecosystem

• Wannier90: The backend engine
• AiiDA-QuantumESPRESSO: Often used in conjunction (pw2wannier90 workflow)
• AiiDA-VASP: Can also be used with VASP inputs

Workflow and Usage

1. Run DFT (e.g., QE).
2. Run pw2wannier90 (if using QE).
3. Submit Wannier90Calculation or Wannier90BandsWorkChain.

   submit(WorkflowFactory('wannier90.bands'), structure=structure, ...)
   

Performance Characteristics

• Automates the complex wannierization pipeline
• Enables high-throughput wannierization via SCDM

Application Areas

• Automated construction of tight-binding models
• High-throughput topological screening
• Berry phase calculations

Community and Support

• Maintained by AiiDA and Wannier90 developers (EPFL, etc.)
• Active development

Verification & Sources

Primary sources:

1. GitHub: https://github.com/aiidateam/aiida-wannier90
2. Documentation: https://aiida-wannier90.readthedocs.io/

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: COMPREHENSIVE
• Source: OPEN (GitHub)
• Development: ACTIVE
• Applications: Wannier90 workflows, automation