Calculate the dynamical matrix

Calculate the dynamical matrix#

The DynamicalMatrixWorkChain is designed to compute the phonons on a q-point grid for a given structure using Quantum ESPRESSO’s pw.x and ph.x. It automates the complete workflow, starting from a (optionally unrelaxed) structure, exploiting the DFPT capabilities for parallelizing independent q-points as simultaneous PhBaseWorkChain.

Workchain class

aiida_quantumespresso_ph.workflows.dynamitcal_matrix.DynamicalMatrixWorkChain

Workchain entry point

quantumespresso.dynamicl_matrix

Minimal example: build and submit#

from aiida import orm, load_profile
from aiida_quantumespresso_ph.workflows.dynamitcal_matrix import DynamicalMatrixWorkChain
from aiida.engine import submit
from ase.build import bulk

load_profile()

# Load your pw.x code and structure
pw_code = orm.load_code('pw@localhost')
ph_code = orm.load_code('ph@localhost')
structure = orm.StructureData(ase=bulk('Si', 'diamond', 5.4))

options = {
    "account": "your_account", # Change to your account if needed by your HPC provider. Otherwise, remove this line.
    "queue_name": "debug",
    "resources": {"num_machines": 1, "num_mpiprocs_per_machine": 4}, # for SLURM scheduler
    "max_wallclock_seconds": 1800,
}

# Get a builder with sensible default parameters from a predefined protocol
builder = DynamicalMatrixWorkChain.get_builder_from_protocol(
    code=code,
    structure=structure,
    protocol="fast",  # choose from: fast, balanced, stringent
    overrides={
        'relax': {'base': {'pw': {'metadata': {'options': options}}}, 'base_scf_final': {'pw': {'metadata': {'options': options}}}},
        'ph_main': {'ph': {'metadata': {'options': options}}},
    }
)

# Submit the work chain
workchain_node = submit(builder)
print(f"Launched {workchain_node.process_label} with PK = {workchain_node.pk}")

The workchain will automatically:

  1. Run a geometry optimization using DFT.

  2. Run an SCF calculation to obtain the ground state (in principle, on more stringent parameters, cutoff, k-points, …).

  3. Run a bands calculation along the high-symmetry k-points path.

Protocol details#

The available protocols (See the discussion for more details ) (fast, balanced, stringent) differ in:

  • Plane-wave cutoff energies

  • k-points density for DFT geometry optimization

  • k-points density for DFT ground-state

  • q-points density for DFPT

  • Convergence thresholds

Choose fast for quick tests, balanced for production calculations, and stringent for high-accuracy results.

Contents