pawan@solid-state
Notes & walkthroughs

Tutorials

Practical notes on DFT workflows, code setup, and computational tools — written mostly for my own reference, shared in case they help others getting started in computational condensed matter physics.

Getting started

Setting up VASP / Quantum ESPRESSO on an HPC cluster

Environment modules, compiling, submitting your first SLURM job.

 Workflow

Convergence testing: k-points and energy cutoff

A practical checklist for converging total energy before production runs.

 Electron–phonon

DFPT phonon calculations, step by step

From dynamical matrices to phonon dispersion plots.

 Transport

Running BoltzTraP2 from a converged band structure

Extracting Seebeck coefficient and conductivity from DFT output.
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