Electron–Phonon Scattering in Pb
First-principles study connecting mode-resolved electron–phonon coupling to phonon linewidths, electron self-energy, and quasiparticle lifetimes.
First-principles study connecting mode-resolved electron–phonon coupling to phonon linewidths, electron self-energy, and quasiparticle lifetimes.
Web-based carbon nanotube structure generator for creating zigzag and armchair CNTs.
A practical tutorial on modifying existing crystal structures in VESTA, including coordinate transformations and atomic translations for creating configurations such as AA and AB stacking.
This tutorial continues from the graphene SCF calculation and calculates the projected density of states (PDOS) using an NSCF calculation followed by projwfc.x post-processing. The important point is that the NSCF calculation reuses the converged ground-state data from the previous SCF calculation while sampling the Brillouin zone with a denser k-point mesh.
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.