Wannier90

Visualizing the WorkGraph Builder

[1]:

from workgraph_collections.gpaw.wannier90 import wannier90_workgraph

task = wannier90_workgraph.task()
task.to_html()

[1]:

Visualizing the WorkGraph

[2]:

from workgraph_collections.gpaw.wannier90 import wannier90_workgraph

wg = wannier90_workgraph()
wg.to_html()

[2]:

Example: GaAs band structure

Prepare the inputs and submit the workflow

[ ]:

from aiida import load_profile
from ase import Atoms
from ase.build import bulk
from gpaw import FermiDirac, PW

load_profile()

cell = bulk('Ga', 'fcc', a=5.68).cell
atoms = Atoms('GaAs', cell=cell, pbc=True,
          scaled_positions=((0, 0, 0), (0.25, 0.25, 0.25)))

wg = wannier90_workgraph()
wg.name = 'GPAW Wannier90: GaAs'
wg.tasks["scf"].set({"atoms": atoms,
                     "seed": "GaAs",
                     "kpts": {'size': (2, 2, 2), 'gamma': True},
                     "kwargs": {
                        "mode": PW(600),
                        "xc": 'LDA',
                        "occupations": FermiDirac(width=0.01),
                        "convergence": {'density': 1.e-6},
                        "txt": 'gs_GaAs.txt'
                        }
                     })
wg.tasks["wannier90"].set({
    "seed": "GaAs",
    "binary": '/home/wang_x3/apps/miniconda3/envs/qe-7.2/bin/wannier90.x',
    "wannier_plot": True,
    "kwargs": {
        "bands": range(4),
        "orbitals_ai": [[], [0, 1, 2, 3]]
    }
})
wg.submit()