Category Archives: QuantumEspresso

DFT and QuantumEspresso at CINaM

At CINaM together with Andres Saul and Rajarshi Sinha Roy we are organizing a series of lectures on DFT and the Quantum Espresso code. The course will cover standard DFT, functionals, psedo-potentials, surfaces, STM images, structure optimization,  etc.. Teaching material and lecture notes can be downloaded here: DFT and Quantum Espresso 1 DFT and Quantum Espresso… Read More

Quantum Espresso and Yambo input files

This is my small collection of Quantum Espresso (PWSCF) and Yambo input files that I used in my papers or for different testing purposes. I cannot give any warranty whatsoever these files are correct and fit your actual needs. Carbon nanotubes: 7×7, 4×2, 10×10, 1×10 Carbon nanoribbons: ANGR7 Diamond Donor Acceptor Complexes from ref. Appl. Phys. Lett…. Read More

How to transform a CIF file in a QuantumEspresso input

When you work with experimentalists, often you have to deal with atomic structures reconstructed from x-ray scattering in the format of CIF files. Here I briefly explain how to transform these files in a QuantumEspresso input using Mercury code. Open the CIF file with Mercury then follow the points below: 1) remove the duplicated atoms, … Read More