Energy levels workflow

In this notebook, we show how to run the EnergyLevelsWorkChain, which can be used to calculate the energy levels of the ground state structure, as well as the transition dipole moments for the defect levels.

First we’ll import some basic AiiDA modules and load the profile:

from aiida import orm, engine, load_profile

load_profile()

Next, let’s create a structure for testing the workflow. Bulk silicon doesn’t make too much sense for the defect energy levels, but it’ll do for testing:

from ase.build import bulk

structure = orm.StructureData(ase=bulk('Si', 'diamond', 5.4))

Now we’re ready to set up the workflow inputs! The cell below:

1. Defines the options we’ll set for each VASP calculation in the workflow. These mainly determine the resources we are using.

2. Uses the get_builder_from_protocol() method to obtain an AiiDA “process builder”, fully populated with inputs based on the default protocol.

3. Returns the builder variable, so you can see the full inputs of the workflow.

from aiida_pl.workchains import EnergyLevelsWorkChain

options = {
    'resources': {
        'num_machines': 1,
        'tot_num_mpiprocs': 64,
        'num_cores_per_mpiproc': 1
    },
    'account': 'pawsey1141',
    'queue_name': 'debug',
    'max_memory_kb': int(115 * 1024 * 1023),
}

builder = EnergyLevelsWorkChain.get_builder_from_protocol(
    structure=structure,
    vasp_gam_code=orm.load_code('vasp-6.5.1_gam@pawsey'),
    vasp_std_code=orm.load_code('vasp-6.5.1_std@pawsey'),
    tdm_script=orm.load_code('get_tdm@pawsey-direct'),
    options=options
)
builder

Now it’s time to run the workflow! 🚀 We’ll use the run() function of the engine module to do so.

results = engine.run(builder)