Skip to content

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

Notifications You must be signed in to change notification settings

materials-science/aiida-wannier90-workflows

 
 

Repository files navigation

aiida-wannier90-workflows

Advanced AiiDA workflows developed in the THEOS group for QE+Wannier90

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).

The initial workflow was written by Antimo Marrazzo (EPFL) and Giovanni Pizzi (EPFL), it was later substantially improved and upgraded to AiiDA v1.1.1 by Junfeng Qiao (EFPL). The SCDM implementation in Quantum ESPRESSO was done by Valerio Vitale (Imperial College London and University of Cambridge).

Available workflows

aiida_wannier90_workflows/
└── workflows
    ├── bands.py
    ├── band_structure.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
  3. band_structure.py customized QE PwBandStructureWorkChain, remove relax step, used for comparing band structure with Wannier90BandsWorkChain

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 computer Wannier functions using AiiDA and the Wannier90 code

Resources

Stars

Watchers

Forks

Packages

No packages published

Languages

  • Python 100.0%