Hands-on • Quantum Espresso Tutorial

📄️ SCF calculation

We need to provide various important parameters for the self consistent

Convergence with cutoff energy using PWTK

There are two types of structural optimization calculations in Quantum espresso:

Electronic density of states is an important property of a material.

Before we can run bands calculation, we need to perform single-point [self

Variable cell relaxation

Here we continue with our Aluminum example.

Here we will calculate k-resolved density of states for silicon. First we begin

I am following this example from the [ICTP online school 2021](

Now that we have calculated the bandstructure of silicon (semiconductor) and

I am following this example from the [ICTP online school 2021](

We prepare the input file pwscfni.in and run the calculation:

Electronic structure for transition metals (with localized $$d$$ or $$f$$

In order to consider spin orbit coupling effect in our electronic structure

Topological insulators are a special class of material that is insulating in the

First we perform self consistent field calculation:

Here we will calculate Fermi surface of copper. First step is to perform self-

In Quantum Espresso, phonon dispersion is calculated using ph.x program, which

Obtain bandstructure of Silicon

We will start from the relaxation calculation, and use the relaxed structure for