Workflows

This section describes the different workchains for development.

class aiida_wannier90_workflows.workflows.base.open_grid.OpenGridBaseWorkChain(*args: Any, **kwargs: Any)

Workchain to run a open_grid calculation with automated error handling and restarts.

class aiida_wannier90_workflows.workflows.base.projwfc.ProjwfcBaseWorkChain(*args: Any, **kwargs: Any)

Workchain to run a projwfc.x calculation with automated error handling and restarts.

class aiida_wannier90_workflows.workflows.base.pw2wannier90.Pw2wannier90BaseWorkChain(*args: Any, **kwargs: Any)

Workchain to run a pw2wannier90 calculation with automated error handling and restarts.

class aiida_wannier90_workflows.workflows.base.wannier90.Wannier90BaseWorkChain(*args: Any, **kwargs: Any)

Workchain to run a Wannier90Calculation with automated error handling and restarts.

class aiida_wannier90_workflows.workflows.wannier90.Wannier90WorkChain(*args: Any, **kwargs: Any)

Workchain to obtain maximally localised Wannier functions (MLWF).

Run the following steps:

scf -> nscf -> projwfc -> wannier90 postproc -> pw2wannier90 -> wannier90

class aiida_wannier90_workflows.workflows.open_grid.Wannier90OpenGridWorkChain(*args: Any, **kwargs: Any)

WorkChain using open_grid.x to bypass the nscf step.

The open_grid.x unfolds the symmetrized kmesh to a full kmesh, thus the full-kmesh nscf step can be avoided.

2 schemes:

1. scf w/ symmetry, more nbnd -> open_grid -> pw2wannier90 -> wannier90

2. scf w/ symmetry, default nbnd -> nscf w/ symm, more nbnd -> open_grid -> pw2wannier90 -> wannier90

class aiida_wannier90_workflows.workflows.bands.Wannier90BandsWorkChain(*args: Any, **kwargs: Any)

WorkChain to automatically compute a Wannier band structure for a given structure.

class aiida_wannier90_workflows.workflows.optimize.Wannier90OptimizeWorkChain(*args: Any, **kwargs: Any)

Workchain to optimize dis_proj_min/max for projectability disentanglement.