📄️ SCF calculation
The first thing to notice is that Quantum ESPRESSO (QE) is coded in FORTRAN. NAMELISTS and INPUT_CARDS
📄️ Convergence testing
In practice, the user of Quantum ESPRESSO needs to make sure that simulation parameters are large enough to ensure the accuracy of the calculation. However, one cannot choose values too high or they will be spending too much computational power. Balance is key.
📄️ Structure optimization
Determining lattice constant
📄️ 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
📄️ Fe (magnetic)
Here, we are following this example from the [ICTP online school 2021](
📄️ Ni (spin pol. bands)
We prepare the input file pwscfni.in and run the calculation:
📄️ 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
📄️ 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