Tutorials#
PAOFLOW tutorials are guided, workflows that teach both how to use PAOFLOW and the physics behind the calculations.
Each tutorial walks through a complete workflow end-to-end: from the required inputs, through each PAOFLOW step, to interpreting the results. Tutorials are written for researchers who are familiar with density functional theory but may be new to PAOFLOW.
Tutorial 01
Electronic structure: build a PAO Hamiltonian, interpolate band structure, and compute the density of states.
Tutorial 02
Transport properties: compute Boltzmann transport tensors and extend the workflow with relaxation-time models.
Tutorial 03
Running linear response calculations
How-Tos#
How-Tos are shorter and more targeted than tutorials. Instead of teaching a workflow end-to-end, each one answers a specific practical question: how to set something up, which flags matter, and how to check that the result is right.
Building a sparse workflow
Run PAOFLOW on systems and grids too large for the dense pipeline to hold in memory.