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Wannier90

Wannier90 is the community standard code for computing maximally-localized Wannier functions (MLWFs) from electronic structure calculations. Developed by an international collaboration, Wannier90 transforms delocalized Bloch states from…

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Overview

Wannier90 is the community standard code for computing maximally-localized Wannier functions (MLWFs) from electronic structure calculations. Developed by an international collaboration, Wannier90 transforms delocalized Bloch states from DFT calculations into localized Wannier representations, enabling tight-binding model construction, topological analysis, transport calculations, and many other applications. The code interfaces with virtually all major DFT packages and is essential for modern el

Reference Papers (1)

Full Documentation

Official Resources

  • Homepage: https://wannier.org/
  • Documentation: https://wannier.org/documentation/
  • Source Repository: https://github.com/wannier-developers/wannier90
  • License: GNU General Public License v2.0

Overview

Wannier90 is the community standard code for computing maximally-localized Wannier functions (MLWFs) from electronic structure calculations. Developed by an international collaboration, Wannier90 transforms delocalized Bloch states from DFT calculations into localized Wannier representations, enabling tight-binding model construction, topological analysis, transport calculations, and many other applications. The code interfaces with virtually all major DFT packages and is essential for modern electronic structure workflows.

Scientific domain: Wannier functions, tight-binding models, electronic structure
Target user community: DFT users, materials scientists, topological physics, transport calculations

Theoretical Methods

  • Maximally-localized Wannier functions (MLWFs)
  • Disentanglement algorithms
  • Wannier interpolation
  • Berry phase calculations
  • Topological invariants
  • Tight-binding Hamiltonian construction
  • ab-initio tight-binding

Capabilities (CRITICAL)

Category: Open-source Wannier function code

  • MLWF construction
  • Disentanglement procedures
  • Wannier interpolation
  • Band structure interpolation
  • Density of states
  • Berry curvature
  • Anomalous Hall conductivity
  • Orbital magnetization
  • Topological invariants (Z2, Chern)
  • Interface with major DFT codes
  • Parallelization (MPI)
  • Post-processing utilities
  • Production quality
  • Community standard

Sources: Official website, documentation, publications

Key Strengths

Community Standard:

  • Most widely used
  • DFT integration essential
  • Thousands of citations
  • Production quality
  • Extensive validation

Universal DFT Interface:

  • VASP, Quantum ESPRESSO
  • ABINIT, Siesta, CASTEP
  • Wien2k, FLEUR, Elk
  • CP2K, OpenMX
  • Universal tool

Comprehensive Features:

  • Band interpolation
  • Topological properties
  • Transport calculations
  • Spectroscopy
  • Materials analysis

Active Development:

  • International collaboration
  • Regular releases
  • New features
  • Community support
  • Best practices

Inputs & Outputs

  • Input formats:

    • .win (Wannier90 input)
    • DFT overlap matrices (from DFT codes)
    • MLWF projections
    • k-point grids

  • Output data types:

    • Wannier functions
    • Tight-binding Hamiltonians (.tb files)
    • Interpolated band structures
    • Berry curvature
    • hr.dat (real-space Hamiltonian)
    • Topological invariants

Interfaces & Ecosystem

DFT Codes:

  • VASP (vasp2wannier90)
  • Quantum ESPRESSO (pw2wannier90)
  • ABINIT (native)
  • CASTEP (native)
  • Siesta, Wien2k, FLEUR
  • Nearly universal

Post-Processing:

  • WannierTools (topological)
  • WannierBerri (Berry properties)
  • BoltzWann (transport)
  • BerryPI (polarization)
  • Many downstream tools

Workflow and Usage

Installation:

# Download from wannier.org or GitHub
git clone https://github.com/wannier-developers/wannier90.git
cd wannier90
make

DFT Calculation (Quantum ESPRESSO):

# SCF calculation
pw.x < scf.in > scf.out

# NSCF on fine k-grid
pw.x < nscf.in > nscf.out

# Generate inputs for Wannier90
wannier90.x -pp silicon

# Compute overlaps
pw2wannier90.x < pw2wan.in > pw2wan.out

Wannier90 Input (silicon.win):

num_wann = 4
num_iter = 100

begin projections
Si:sp3
end projections

begin unit_cell_cart
bohr
0.0  5.13  5.13
5.13 0.0   5.13
5.13 5.13  0.0
end unit_cell_cart

begin atoms_frac
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
end atoms_frac

mp_grid = 4 4 4

begin kpoints
# k-point list
end kpoints

bands_plot = true
write_hr = true

Run Wannier90:

# Wannierize
wannier90.x silicon

Interpolate Band Structure:

# Add to .win file:
bands_plot = true
begin kpoint_path
L 0.5 0.5 0.5 G 0.0 0.0 0.0
G 0.0 0.0 0.0 X 0.5 0.0 0.5
end kpoint_path

# Rerun
wannier90.x silicon

# Plot bands
gnuplot silicon_band.gnu

Advanced Features

Disentanglement:

  • Energy window selection
  • Inner/outer windows
  • Projection optimization
  • Subspace selection
  • Quality control

Berry Phase Properties:

  • Berry curvature
  • Anomalous Hall conductivity
  • Orbital magnetization
  • Chern numbers
  • Modern theory of polarization

Topological Invariants:

  • Z2 invariants
  • Chern numbers
  • Mirror Chern numbers
  • Weyl points
  • Topological characterization

Transport:

  • Boltzmann transport (with BoltzWann)
  • Conductivity tensors
  • Seebeck coefficient
  • Electronic structure for transport

Performance Characteristics

  • Speed: Efficient, post-DFT
  • Accuracy: High-quality MLWFs
  • System size: Any (post-processing)
  • Purpose: Production standard
  • Typical: Minutes to hours post-DFT

Computational Cost

  • Post-processing (after DFT)
  • DFT calculation dominant
  • Wannierization fast
  • k-point dependent
  • Production efficient

Limitations & Known Constraints

  • Requires DFT: Not standalone
  • Disentanglement: Can be tricky
  • Projection choice: User expertise
  • Localization: Not always achievable
  • Gauge freedom: Choices matter

Comparison with Other Tools

  • Community standard: No real alternative for MLWFs
  • Complements: DFT packages
  • Downstream: WannierTools, WannierBerri, etc. build on it
  • Unique position: Essential post-DFT tool

Application Areas

Materials Science:

  • Electronic structure
  • Band structures
  • Tight-binding models
  • Properties calculations
  • Universal application

Topological Materials:

  • Topological insulators
  • Weyl semimetals
  • Chern insulators
  • Z2 invariants
  • Berry curvature

Transport:

  • Boltzmann transport
  • Thermoelectrics
  • Hall effects
  • Conductivity
  • Device modeling

Spectroscopy:

  • Optical properties
  • ARPES simulation
  • Photoemission
  • Interband transitions

Best Practices

Projection Choice:

  • Physical atomic orbitals
  • Symmetry-adapted
  • Test different projections
  • Validate localization

Disentanglement:

  • Appropriate energy windows
  • Sufficient k-points
  • Check spreads
  • Convergence testing

k-Point Grid:

  • Dense for interpolation
  • Converge with grid
  • Symmetry exploitation
  • Computational balance

Community and Support

  • Open-source (GPL v2)
  • International collaboration
  • Large user community
  • Active mailing list
  • Workshops and schools
  • Extensive documentation
  • GitHub repository

Educational Resources

  • Comprehensive tutorial
  • User guide
  • Example inputs
  • Workshop materials
  • Scientific papers
  • Video lectures
  • MLWF theory primers

Development

  • International collaboration
  • Multiple institutions
  • Active development
  • Regular releases (v3.x)
  • Feature additions
  • Community-driven
  • Best-practice standard

Research Impact

Wannier90 is cited in thousands of publications and is essential infrastructure for modern electronic structure calculations, enabling topological analysis, transport properties, and tight-binding model construction across materials science and condensed matter physics.

Verification & Sources

Primary sources:

  1. Homepage: https://wannier.org/
  2. Documentation: https://wannier.org/documentation/
  3. GitHub: https://github.com/wannier-developers/wannier90
  4. Publications: Comp. Phys. Comm. 178, 685 (2008); 185, 2309 (2014)

Secondary sources:

  1. User publications (thousands)
  2. DFT package documentation
  3. Topological materials literature
  4. Transport calculations

Confidence: CONFIRMED - Community standard

Verification status: ✅ CONFIRMED

  • Website: ACTIVE
  • GitHub: ACCESSIBLE
  • License: GPL v2 (open-source)
  • Category: Open-source Wannier function code
  • Status: Actively developed
  • Community: Very large, international
  • Specialized strength: Community standard for maximally-localized Wannier functions, universal DFT interface, tight-binding model construction, topological invariants, Berry phase properties, essential post-DFT tool, production quality, comprehensive features, thousands of citations, enables downstream tools ecosystem

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