Electron–Phonon Coupling with EPW
First-principles electron–phonon calculations using Quantum ESPRESSO and EPW, including phonon dispersion, Eliashberg spectral functions, electron self-energy, linewidths, and carrier lifetimes.
First-principles electron–phonon calculations using Quantum ESPRESSO and EPW, including phonon dispersion, Eliashberg spectral functions, electron self-energy, linewidths, and carrier lifetimes.
Web-based carbon nanotube structure generator for creating zigzag and armchair CNTs.
A short tutorial on opening crystal structures in VESTA, adjusting the displayed range, and configuring bonds and polyhedral representations.
Questions How can I run pw.x without typing the full path? 1. How can I run pw.x without typing the full path (/home/…/pw.x)? At first, you may need to run QE using the full path:
This tutorial continues from the graphene SCF calculation and calculates the electronic band structure along the high-symmetry path \(\Gamma \rightarrow M \rightarrow K \rightarrow \Gamma\). The important point is that the band calculation reuses the converged ground-state data from the previous SCF calculation.
In this example, we perform a self-consistent field (SCF) calculation for graphene using QE. The SCF calculation determines the ground-state electron density and provides the starting point for later calculations such as band structures and density of states.
Below is a brief overview of the basic steps required to install Quantum ESPRESSO (QE) and run calculations on a computing cluster. Download the source code Download the desired version of the QE source code from the official Quantum ESPRESSO website (quantum-espresso.
A web-based tool for generating carbon nanotube structures in VASP POSCAR format. It automates geometric calculations and creates structures from a small number of user inputs without requiring local installation.