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aiida-wannier90-workflows

Advanced AiiDA workflows for automated Wannierisation.

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The protocol for automating the construction of Wannier functions is discussed in the following article

which leverages the SCDM method that was introduced in:

  • Anil Damle, Lin Lin, and Lexing Ying, Compressed representation of kohn–sham orbitals via selected columns of the density matrix Journal of Chemical Theory and Computation 11, 1463–1469 (2015).

  • Anil Damle and L. Lin, Disentanglement via entanglement: A unified method for wannier localization, Multiscale Modeling & Simulation 16, 1392–1410 (2018).

Available workflows

aiida_wannier90_workflows/
└── workflows
    ├── bands.py
    ├── __init__.py
    └── wannier.py
  1. bands.py contains Wannier90BandsWorkChain, the automatic workflow that handles everything
  2. wannier.py contains Wannier90WorkChain, a basic workflow that requires input parameters of every step: scf, nscf, pw2wan, projwfc, w90 pp, w90

Installation

  1. install this repository

    git clone https://github.com/aiidateam/aiida-wannier90-workflows.git
    cd aiida-wannier90-workflows/
    pip install -e .
    
  2. Run the workflow

    cd examples/workflows/
    ./run_automated_wannier.py GaAs.xsf
    

    this script is for Quantum Mobile VM, for other machines please update these strings in the script

    str_pw = 'qe-6.5-pw@localhost'
    str_pw2wan = 'qe-6.5-pw2wannier90@localhost'
    str_projwfc = 'qe-6.5-projwfc@localhost'
    str_wan = 'wannier90-3.1.0-wannier@localhost'
    

About

A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code

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