Setup

This section covers everything you need to install, use, troubleshoot and optimize QE-to-TCAD.

Choose a card below to access the corresponding guide:

📦

Installation

Python, Quantum ESPRESSO, MPI and Docker option to get started quickly.

🚀

Usage

Run the pipeline, visualize results and export to TCAD.

🔧

Common errors

Common symptoms, likely causes and step-by-step solutions.

⚡

Optimization

Convergence, MPI, k-points and settings to speed up calculations.

Quick prerequisites

Component	Minimum version
Python	3.10+
Quantum ESPRESSO	7.0+ (pw.x, epsilon.x)
MPI	OpenMPI or MPICH (recommended)
Disk space	~20 GiB for full runs
API key	Personal MP_API_KEY (create on Materials Project)

Docker

If you prefer to avoid manual QE installation, see the Docker section in the installation guide.