## 📄️ SCF calculation

We need to provide various important parameters for the self consistent

## 📄️ Convergence testing

Convergence with cutoff energy using PWTK

## 📄️ Structure optimization

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

## 📄️ DOS calculation

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

## 📄️ Bandstructure

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

## 📄️ Al (metal)

Variable cell relaxation

## 📄️ P-DOS

Here we continue with our Aluminum example.

## 📄️ k-resolved DOS

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

## 📄️ Graphene

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

## 📄️ GaAs

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

## 📄️ Fe (magnetic)

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

## 📄️ Ni (spin pol. bands)

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

## 📄️ DFT+U calculation

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

## 📄️ Spin-Orbit Coupling

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

## 📄️ Bi2Se3 (TI)

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

## 📄️ Dielectric constant

First we perform self consistent field calculation:

## 📄️ Fermi Surface

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

## 📄️ Phonon dispersion

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

## 📄️ Wannier method

Obtain bandstructure of Silicon

## 📄️ Molecular Dynamics (PW)

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