A library of ultrasoft and PAW pseudopotentials

High-Performance configuration patterns and recipes.

Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.

Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.

This repository contains several ground state Density Functional Theory (DFT) calculations within the framework of Quantum Espresso of various bi-layers of 2D Transition Metal Dichalcogenides as their potential use as nano energy generators along with their electronic structures and structural stability calculations.

Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO