Workflow logic

Workflow logic#

DynamicalMatrixWorkChain#

Purpose: Obtain the dynamical matrix on a q-point grid.

The DynamicalMatrixWorkChain consist of three main components:

  1. (optional) An initial DFT geometry optimizaiton.

  2. A ground-state DFT calculation.

  3. A DFPT phonon calculation, that can be parallelized over q-points.

If the initial geometry optimization completes successfully, the DFT ground-state workflow is run. Afterward, the PhWorkChain is executed. This workflow manages the parallel capabilities of the PHonon code, meaning it can perform many simultaneous DFPT calculations (using the PhBaseWorkChain) for each single q-point.

PhWorkChain#

Purpose: Parallelize the DFPT calculation over each independent q-point of phonon calculation.

The PhWorkChain consist of two main components:

  1. An initialization run to determine the independent and irreducible q-points.

  2. A DFPT phonon calculation for each independent q-point.

PhInterpolateWorkChain#

Purpose: Interpolate a phonon disperion in an arbitrary path; used for obtaining phonon band structure.

The PhInterpolateWorkChain consist of two main components:

  1. A q2r.x calculation that transforms the dynamical matrix into a real space interatomic force constants (IFC) matrix.

  2. A phonon band structure interpolation using matdyn.x, which interpolates the IFC at any arbitrary q-point.

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